LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.91556 2.91556 2.91556 Created orthogonal box = (0 0 0) to (3.57082 2.06161 97.6314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76109 4.12323 5.0499 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 = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 1 1 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -11.701296 -11.701296 2346.6378 -185.21357 -185.21357 7410.3405 -11.701296 0 100 -11.88195 -11.88195 -17.691502 -114.77325 27.503983 34.194758 -11.88195 0 200 -11.883033 -11.883033 -0.37933755 4.7769937 -16.429786 10.51478 -11.883033 0 300 -11.883235 -11.883235 0.54027376 25.218045 -17.912024 -5.6851992 -11.883235 0 400 -11.883263 -11.883263 0.051931934 -0.28411415 0.049715942 0.39019401 -11.883263 0 500 -11.912619 -11.912619 99.515124 8.3263496 96.113718 194.10531 -11.912619 0 600 -11.920706 -11.920706 180.18653 82.870417 307.13219 150.55697 -11.920706 0 700 -11.923818 -11.923818 -11.893907 -39.231842 2.7556418 0.7944796 -11.923818 0 800 -11.924354 -11.924354 3.3287919 8.289966 13.011322 -11.314913 -11.924354 0 900 -11.926116 -11.926116 7.9776877 15.89415 14.294718 -6.2558054 -11.926116 0 1000 -11.926444 -11.926444 -11.295494 -18.564135 -11.622822 -3.6995256 -11.926444 0 1100 -11.926479 -11.926479 11.157588 12.418673 9.1978319 11.856259 -11.926479 0 1200 -11.926493 -11.926493 0.52324309 -1.9324361 6.2664724 -2.764307 -11.926493 0 1300 -11.9265 -11.9265 0.63775328 3.2364755 -1.1742899 -0.14892575 -11.9265 0 1400 -11.926503 -11.926503 -0.023107276 1.6115718 -0.97062301 -0.71027064 -11.926503 0 1500 -11.926508 -11.926508 -1.9041029 -1.7800758 -1.3947108 -2.5375221 -11.926508 0 1600 -11.92651 -11.92651 0.029696954 -0.088892198 0.029900184 0.14808288 -11.92651 0 1700 -11.92651 -11.92651 0.022766696 -0.28463152 -0.1236872 0.4766188 -11.92651 0 1800 -11.92651 -11.92651 0.10182522 0.0069579095 0.1620143 0.13650346 -11.92651 0 1900 -11.92651 -11.92651 -0.096475828 -0.035876416 -0.25848493 0.004933865 -11.92651 0 2000 -11.92651 -11.92651 -0.074097234 0.0024850873 -0.13711874 -0.087658045 -11.92651 0 2100 -11.92651 -11.92651 0.002446361 0.0050649269 0.0060031146 -0.0037289586 -11.92651 0 2125 -11.92651 -11.92651 5.708832e-06 -8.630899e-05 0.00012357637 -2.0140886e-05 -11.92651 0 Loop time of 7.70965 on 1 procs for 2125 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7012961661 -11.9265104943 -11.9265104943 Force two-norm initial, final = 3.86755 2.89608e-07 Force max component initial, final = 3.32424 5.53193e-08 Final line search alpha, max atom move = 0.5 2.76597e-08 Iterations, force evaluations = 2125 4242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9501 | 5.9501 | 5.9501 | 0.0 | 77.18 Neigh | 0.5099 | 0.5099 | 0.5099 | 0.0 | 6.61 Comm | 0.38459 | 0.38459 | 0.38459 | 0.0 | 4.99 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8645 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 211 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 -11.699969 -11.699969 2334.6857 486.96023 -837.80109 7354.8979 -11.699969 0 2200 -11.877793 -11.877793 -14.738227 11.128161 -47.267869 -8.0749741 -11.877793 0 2300 -11.879498 -11.879498 -31.643374 -2.2554834 -120.25944 27.584801 -11.879498 0 2400 -11.908391 -11.908391 397.34657 56.861014 122.80276 1012.3759 -11.908391 0 2500 -11.920685 -11.920685 15.902179 -21.527893 59.081482 10.15295 -11.920685 0 2600 -11.925476 -11.925476 -33.928387 -0.45149452 -11.947772 -89.385895 -11.925476 0 2700 -11.927213 -11.927213 2.8058294 -0.24524327 -0.78759361 9.450325 -11.927213 0 2800 -11.927849 -11.927849 -10.936641 14.359684 -26.441777 -20.727832 -11.927849 0 2900 -11.928265 -11.928265 -1.6572341 -3.1126882 -0.38463304 -1.474381 -11.928265 0 3000 -11.928591 -11.928591 -8.2179018 -20.632679 -18.819083 14.798057 -11.928591 0 3100 -11.928976 -11.928976 2.8840523 4.3167498 0.015523111 4.3198838 -11.928976 0 3200 -11.9292 -11.9292 1.312659 12.53196 -1.9804185 -6.6135649 -11.9292 0 3300 -11.929204 -11.929204 -1.0431552 -1.4410052 -0.22108893 -1.4673713 -11.929204 0 3400 -11.929204 -11.929204 1.032423 1.5049357 0.3419739 1.2503594 -11.929204 0 3500 -11.929205 -11.929205 0.10224874 0.10788741 0.12569809 0.073160708 -11.929205 0 3600 -11.929205 -11.929205 -0.042601546 -0.050958225 -0.033236442 -0.043609973 -11.929205 0 3700 -11.929205 -11.929205 -0.0049008149 -0.019887815 -0.0019353388 0.0071207089 -11.929205 0 3800 -11.929205 -11.929205 -6.2896232e-05 0.0011318535 -0.0080662065 0.0067456643 -11.929205 0 3900 -11.929205 -11.929205 -0.010795531 -0.0047130698 -0.025318761 -0.0023547614 -11.929205 0 4000 -11.929205 -11.929205 -2.4654956e-05 -0.00027148845 -0.00024281958 0.00044034317 -11.929205 0 4100 -11.929205 -11.929205 -4.236697e-05 -0.001169161 -6.6025526e-05 0.0011080856 -11.929205 0 4200 -11.929205 -11.929205 -6.1908483e-06 -2.1564974e-05 -7.5818762e-06 1.0574306e-05 -11.929205 0 4300 -11.929205 -11.929205 -7.127036e-05 -6.9647195e-05 -7.9342834e-05 -6.4821051e-05 -11.929205 0 4400 -11.929205 -11.929205 8.7182765e-07 6.2331794e-06 -2.8439703e-07 -3.3332995e-06 -11.929205 0 4500 -11.929205 -11.929205 2.6574336e-06 1.5881582e-06 5.6154008e-07 5.8226024e-06 -11.929205 0 4535 -11.929205 -11.929205 7.692726e-09 7.1469402e-07 -1.5206339e-07 -5.3955245e-07 -11.929205 0 Loop time of 7.31409 on 1 procs for 2410 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.6999687503 -11.9292045204 -11.9292045204 Force two-norm initial, final = 3.85509 4.52003e-10 Force max component initial, final = 3.29983 3.19895e-10 Final line search alpha, max atom move = 1 3.19895e-10 Iterations, force evaluations = 2410 4811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7168 | 5.7168 | 5.7168 | 0.0 | 78.16 Neigh | 0.53506 | 0.53506 | 0.53506 | 0.0 | 7.32 Comm | 0.31282 | 0.31282 | 0.31282 | 0.0 | 4.28 Output | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7487 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 224 Dangerous builds = 1 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -11.929205 -11.929205 7.6988968e-09 7.1468406e-07 -1.5205642e-07 -5.3953095e-07 -11.929205 0 4540 -11.929205 -11.929205 6.0000888e-09 8.5275688e-09 4.002569e-10 9.0724406e-09 -11.929205 0 Loop time of 0.0342731 on 1 procs for 5 steps with 116 atoms 35.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9292045204 -11.9292045204 -11.9292045204 Force two-norm initial, final = 4.44002e-10 7.49674e-11 Force max component initial, final = 3.20609e-10 1.5849e-11 Final line search alpha, max atom move = 0.5 7.92452e-12 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032729 | 0.032729 | 0.032729 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.02 Other | | 0.001127 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4540 -11.927882 -11.927882 14.487529 -73.430872 78.585857 38.307602 -11.927882 0 4600 -11.92791 -11.92791 0.71132317 -0.89021841 1.1087494 1.9154385 -11.92791 0 4700 -11.927911 -11.927911 0.021358755 0.012542796 0.0251246 0.02640887 -11.927911 0 4792 -11.927911 -11.927911 0.0010431224 0.0041209846 0.00064263403 -0.0016342513 -11.927911 0 Loop time of 0.792183 on 1 procs for 252 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 = -11.9278817981 -11.9279105723 -11.9279105723 Force two-norm initial, final = 0.051724 2.02173e-06 Force max component initial, final = 0.0352538 1.84932e-06 Final line search alpha, max atom move = 1 1.84932e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73137 | 0.73137 | 0.73137 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 1.93 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Other | | 0.04521 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4792 -11.924618 -11.924618 36.645118 -64.782769 79.284939 95.433185 -11.924618 0 4800 -11.924709 -11.924709 1.7579472 7.8903257 -10.541963 7.9254789 -11.924709 0 4900 -11.924744 -11.924744 -0.018754079 -0.20229202 -0.041654116 0.1876839 -11.924744 0 5000 -11.924744 -11.924744 0.025110573 0.041393513 0.023275919 0.010662288 -11.924744 0 5031 -11.924744 -11.924744 1.6177483e-05 0.00014171526 -0.00019062219 9.7439377e-05 -11.924744 0 Loop time of 0.754492 on 1 procs for 239 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9246180942 -11.9247436333 -11.9247436333 Force two-norm initial, final = 0.0653061 2.93613e-07 Force max component initial, final = 0.0428143 8.55161e-08 Final line search alpha, max atom move = 0.5 4.2758e-08 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65018 | 0.65018 | 0.65018 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 3.39 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.04 Other | | 0.07843 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 5031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5031 -11.920565 -11.920565 48.539745 -52.522002 73.839909 124.30133 -11.920565 0 5100 -11.920761 -11.920761 0.31117048 -0.61806749 2.5818812 -1.0303022 -11.920761 0 5200 -11.920762 -11.920762 -0.037872445 -0.66955184 0.65963957 -0.10370507 -11.920762 0 5300 -11.920762 -11.920762 0.1158 -0.12300241 0.37249776 0.097904652 -11.920762 0 5400 -11.920762 -11.920762 0.1851007 0.12120484 0.21636247 0.21773478 -11.920762 0 5500 -11.920762 -11.920762 -0.0042335551 -0.0064568114 -0.0025049796 -0.0037388744 -11.920762 0 5600 -11.920762 -11.920762 0.0061394504 0.0053808468 0.0067907474 0.0062467569 -11.920762 0 5700 -11.920762 -11.920762 -0.00074512663 -0.0004898851 -0.0010261431 -0.00071935169 -11.920762 0 5800 -11.920762 -11.920762 1.9414202e-06 1.2769e-05 1.0605024e-05 -1.7549763e-05 -11.920762 0 5900 -11.920762 -11.920762 -1.1082238e-06 -2.4388109e-07 -4.7378373e-07 -2.6070066e-06 -11.920762 0 6000 -11.920762 -11.920762 -1.4800197e-06 -1.7223804e-06 -1.6569356e-06 -1.0607431e-06 -11.920762 0 6088 -11.920762 -11.920762 5.3252487e-09 3.2047238e-08 -2.4687798e-08 8.6163062e-09 -11.920762 0 Loop time of 3.05452 on 1 procs for 1057 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9205646632 -11.9207622901 -11.9207622901 Force two-norm initial, final = 0.0727199 6.97124e-11 Force max component initial, final = 0.0557747 1.52691e-11 Final line search alpha, max atom move = 0.5 7.63456e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6056 | 2.6056 | 2.6056 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099162 | 0.099162 | 0.099162 | 0.0 | 3.25 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.04 Other | | 0.3483 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 6088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6088 -11.916579 -11.916579 48.670773 -43.345498 61.643061 127.71476 -11.916579 0 6100 -11.916738 -11.916738 -0.28079044 1.4454022 -13.351217 11.063443 -11.916738 0 6200 -11.916777 -11.916777 -0.043961926 -0.86387501 0.43250088 0.29948835 -11.916777 0 6300 -11.916777 -11.916777 -0.061904478 -0.092320895 -0.031866262 -0.061526278 -11.916777 0 6400 -11.916777 -11.916777 -0.00077011656 -0.00083803365 -0.00083962059 -0.00063269544 -11.916777 0 6443 -11.916777 -11.916777 -1.0351734e-06 0.00012862631 0.00016437586 -0.00029610769 -11.916777 0 Loop time of 1.0778 on 1 procs for 355 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9165785857 -11.9167771555 -11.9167771555 Force two-norm initial, final = 0.0704301 2.43269e-07 Force max component initial, final = 0.0573194 1.32889e-07 Final line search alpha, max atom move = 0.5 6.64443e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90802 | 0.90802 | 0.90802 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020944 | 0.020944 | 0.020944 | 0.0 | 1.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Other | | 0.1484 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -11.91314 -11.91314 43.337284 -32.865694 52.067733 110.80981 -11.91314 0 6500 -11.91329 -11.91329 -1.5112097 -1.210712 -3.5300273 0.20711009 -11.91329 0 6600 -11.913292 -11.913292 -0.16305389 -0.050293151 -0.26646199 -0.17240654 -11.913292 0 6700 -11.913292 -11.913292 -0.010547519 -0.03297561 -0.022392679 0.023725732 -11.913292 0 6800 -11.913292 -11.913292 0.00024089785 -0.0021997205 -0.0013157334 0.0042381474 -11.913292 0 6900 -11.913292 -11.913292 0.01012838 0.016604287 0.0029176646 0.010863188 -11.913292 0 7000 -11.913292 -11.913292 -0.00051047444 -4.3138619e-05 -0.00095213581 -0.00053614889 -11.913292 0 7100 -11.913292 -11.913292 4.728946e-07 -6.8302953e-06 -3.2586036e-06 1.1507583e-05 -11.913292 0 7147 -11.913292 -11.913292 1.2041952e-06 2.0481983e-06 1.7996579e-06 -2.3527048e-07 -11.913292 0 Loop time of 1.93386 on 1 procs for 704 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9131396537 -11.9132916418 -11.9132916418 Force two-norm initial, final = 0.0603618 2.46868e-09 Force max component initial, final = 0.0497436 9.19734e-10 Final line search alpha, max atom move = 0.5 4.59867e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6637 | 1.6637 | 1.6637 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094604 | 0.094604 | 0.094604 | 0.0 | 4.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.04 Other | | 0.1746 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 7147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -11.910515 -11.910515 31.696616 -23.445098 34.930649 83.604298 -11.910515 0 7200 -11.910603 -11.910603 -0.49361748 -1.3157224 -0.083333136 -0.081796954 -11.910603 0 7300 -11.910604 -11.910604 -0.062081176 -0.00061348919 -0.04702386 -0.13860618 -11.910604 0 7400 -11.910604 -11.910604 0.0080374575 0.0090041567 0.0099319227 0.0051762931 -11.910604 0 7500 -11.910604 -11.910604 0.00030780398 0.0022446722 -0.0038078778 0.0024866175 -11.910604 0 7502 -11.910604 -11.910604 -1.0248039e-05 -0.00019457498 0.00032039617 -0.00015656531 -11.910604 0 Loop time of 0.842389 on 1 procs for 355 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9105152114 -11.9106041083 -11.9106041083 Force two-norm initial, final = 0.0447484 6.91009e-07 Force max component initial, final = 0.0375385 1.43876e-07 Final line search alpha, max atom move = 0.5 7.19382e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74265 | 0.74265 | 0.74265 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 2.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.05 Other | | 0.07749 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 7502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7502 -11.908846 -11.908846 20.699281 -13.56484 21.654577 54.008107 -11.908846 0 7600 -11.908883 -11.908883 0.0047334303 0.024529213 0.046776621 -0.057105543 -11.908883 0 7700 -11.908883 -11.908883 0.0025714675 0.024017794 -0.0060293856 -0.010274006 -11.908883 0 7800 -11.908883 -11.908883 4.1973219e-05 0.000110909 1.9715888e-05 -4.7052343e-06 -11.908883 0 7900 -11.908883 -11.908883 -7.7472211e-06 -7.8286885e-07 -1.0537423e-05 -1.1921371e-05 -11.908883 0 8000 -11.908883 -11.908883 -1.5577679e-06 -2.9697707e-06 -1.1755113e-06 -5.2802187e-07 -11.908883 0 8100 -11.908883 -11.908883 -4.0775017e-07 -8.8632234e-08 -1.0712233e-07 -1.0274959e-06 -11.908883 0 8200 -11.908883 -11.908883 -1.2268457e-07 -2.6320065e-07 -2.5777646e-07 1.5292339e-07 -11.908883 0 8208 -11.908883 -11.908883 2.9298032e-09 -5.3837467e-09 -7.2915934e-09 2.146475e-08 -11.908883 0 Loop time of 1.25827 on 1 procs for 706 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9088457927 -11.908882856 -11.908882856 Force two-norm initial, final = 0.0285755 4.93368e-11 Force max component initial, final = 0.0242535 1.06755e-11 Final line search alpha, max atom move = 0.5 5.33774e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041055 | 0.041055 | 0.041055 | 0.0 | 3.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1317 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 8208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8208 -11.908196 -11.908196 7.1956223 -7.1232022 7.9614998 20.748569 -11.908196 0 8300 -11.908202 -11.908202 -0.0010583409 0.0093993297 -0.044139531 0.031565179 -11.908202 0 8391 -11.908202 -11.908202 -0.00068099601 -0.0020331538 -0.0042162439 0.0042064096 -11.908202 0 Loop time of 0.376206 on 1 procs for 183 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9081961549 -11.9082019386 -11.9082019386 Force two-norm initial, final = 0.01118 4.13986e-06 Force max component initial, final = 0.00931857 1.89365e-06 Final line search alpha, max atom move = 1 1.89365e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3171 | 0.3171 | 0.3171 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 2.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.06 Other | | 0.04799 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8391 -11.908586 -11.908586 -4.2378802 2.8533145 -4.3252237 -11.241731 -11.908586 0 8400 -11.908587 -11.908587 0.5533917 0.43597248 0.9080471 0.31615553 -11.908587 0 8500 -11.908588 -11.908588 0.0469404 0.025625183 0.098069564 0.017126453 -11.908588 0 8600 -11.908588 -11.908588 0.0002739651 0.00031808497 8.2717485e-05 0.00042109284 -11.908588 0 8700 -11.908588 -11.908588 1.0322473e-06 -1.9060986e-08 2.3493699e-06 7.6643301e-07 -11.908588 0 8746 -11.908588 -11.908588 -3.1159553e-09 -1.1547713e-08 -4.2291132e-09 6.4289602e-09 -11.908588 0 Loop time of 0.764475 on 1 procs for 355 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9085860455 -11.908587658 -11.908587658 Force two-norm initial, final = 0.00590985 1.16626e-10 Force max component initial, final = 0.00504905 2.86302e-11 Final line search alpha, max atom move = 0.5 1.43151e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66836 | 0.66836 | 0.66836 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 2.73 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.07474 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8746 -11.909997 -11.909997 -16.045657 11.110886 -16.710544 -42.537315 -11.909997 0 8800 -11.910021 -11.910021 -0.2131567 -0.13700858 0.10332661 -0.60578812 -11.910021 0 8900 -11.910021 -11.910021 -0.0049378077 0.039921089 -0.047231809 -0.0075027036 -11.910021 0 9000 -11.910021 -11.910021 -0.0057811508 -0.0087280719 -0.0010704961 -0.0075448844 -11.910021 0 9100 -11.910021 -11.910021 -1.7339695e-07 7.9582782e-07 -3.8748494e-06 2.5588308e-06 -11.910021 0 9200 -11.910021 -11.910021 3.8600623e-06 1.5281479e-05 -4.5895491e-06 8.8825695e-07 -11.910021 0 9300 -11.910021 -11.910021 4.197176e-07 3.1241456e-06 -2.2711922e-06 4.061994e-07 -11.910021 0 9400 -11.910021 -11.910021 -1.0430369e-07 3.3473278e-07 -3.4241823e-08 -6.1340203e-07 -11.910021 0 9463 -11.910021 -11.910021 5.9059028e-10 1.2823724e-09 -1.6885831e-09 2.1779815e-09 -11.910021 0 Loop time of 1.39431 on 1 procs for 717 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9099968365 -11.9100209958 -11.9100209958 Force two-norm initial, final = 0.0224849 1.16304e-11 Force max component initial, final = 0.0191046 3.06982e-12 Final line search alpha, max atom move = 0.5 1.53491e-12 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 3.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1563 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 9463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9463 -11.912391 -11.912391 -26.067295 21.584366 -28.889132 -70.897119 -11.912391 0 9500 -11.912455 -11.912455 3.8396909 3.4045205 1.0197667 7.0947854 -11.912455 0 9600 -11.912459 -11.912459 -0.43320493 -1.3949848 -0.90480589 1.0001759 -11.912459 0 9700 -11.912459 -11.912459 -0.14971809 -0.090701928 -0.45961314 0.1011608 -11.912459 0 9800 -11.91246 -11.91246 0.088313293 0.098486519 -0.051331587 0.21778495 -11.91246 0 9900 -11.91246 -11.91246 -0.073187358 -0.052056893 -0.070172538 -0.097332643 -11.91246 0 10000 -11.91246 -11.91246 0.00016607701 0.0001640578 0.0001892423 0.00014493093 -11.91246 0 10093 -11.91246 -11.91246 -8.5950772e-06 -8.6220016e-06 -9.4030933e-06 -7.7601368e-06 -11.91246 0 Loop time of 1.54777 on 1 procs for 630 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9123913774 -11.9124595098 -11.9124595098 Force two-norm initial, final = 0.037987 6.74873e-09 Force max component initial, final = 0.0318388 4.22234e-09 Final line search alpha, max atom move = 1 4.22234e-09 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049885 | 0.049885 | 0.049885 | 0.0 | 3.22 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.04 Other | | 0.1996 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 10093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10093 -11.915637 -11.915637 -35.980863 27.965686 -40.825224 -95.083052 -11.915637 0 10100 -11.915723 -11.915723 -8.1209114 -15.545274 0.24389902 -9.0613593 -11.915723 0 10200 -11.915761 -11.915761 -0.36685379 -0.041091081 -0.10241154 -0.95705876 -11.915761 0 10300 -11.915762 -11.915762 0.17288833 0.631262 -0.27754109 0.16494409 -11.915762 0 10400 -11.915762 -11.915762 0.081887809 0.097657866 -0.12599089 0.27399645 -11.915762 0 10500 -11.915762 -11.915762 -0.0074186282 -0.01404428 -0.0076578526 -0.00055375159 -11.915762 0 10600 -11.915762 -11.915762 0.00074453413 0.00039723785 6.4030709e-05 0.0017723338 -11.915762 0 10700 -11.915762 -11.915762 0.00052897081 0.00036392193 0.00077558835 0.00044740216 -11.915762 0 10799 -11.915762 -11.915762 -1.8162886e-07 3.272425e-05 9.8586124e-06 -4.3127749e-05 -11.915762 0 Loop time of 1.31016 on 1 procs for 706 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.915636914 -11.9157616106 -11.9157616106 Force two-norm initial, final = 0.0511707 9.34011e-08 Force max component initial, final = 0.0426946 1.93661e-08 Final line search alpha, max atom move = 0.5 9.68305e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 3.31 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1589 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10799 -11.919498 -11.919498 -42.083794 37.179174 -52.296675 -111.13388 -11.919498 0 10800 -11.919509 -11.919509 25.013522 43.864473 15.74926 15.426831 -11.919509 0 10900 -11.919672 -11.919672 0.092122377 0.0030174271 -0.64892715 0.92227686 -11.919672 0 11000 -11.919672 -11.919672 -0.0021066839 -0.0074482138 0.0010044979 0.00012366424 -11.919672 0 11100 -11.919672 -11.919672 -0.00021279909 -0.0013060048 0.00049957128 0.00016803625 -11.919672 0 11154 -11.919672 -11.919672 3.8506875e-07 -2.1054167e-06 6.9147431e-07 2.5691487e-06 -11.919672 0 Loop time of 0.581684 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9194977923 -11.9196719064 -11.9196719064 Force two-norm initial, final = 0.0611287 8.35448e-09 Force max component initial, final = 0.0498925 2.50593e-09 Final line search alpha, max atom move = 0.5 1.25296e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49399 | 0.49399 | 0.49399 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 3.69 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.06 Other | | 0.06574 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11154 -11.923566 -11.923566 -45.205082 46.208832 -62.869613 -118.95447 -11.923566 0 11200 -11.923751 -11.923751 -3.3710161 2.9609818 -10.525951 -2.548079 -11.923751 0 11300 -11.923758 -11.923758 1.2798832 3.5699368 0.69460513 -0.42489235 -11.923758 0 11400 -11.923759 -11.923759 0.33025913 0.050881999 0.28156654 0.65832885 -11.923759 0 11500 -11.923759 -11.923759 0.076976586 0.1558488 0.062694023 0.012386937 -11.923759 0 11600 -11.923759 -11.923759 0.0011936256 0.00204697 0.0055937514 -0.0040598447 -11.923759 0 11700 -11.923759 -11.923759 -0.0016337259 -0.00058816161 -0.0022382718 -0.0020747444 -11.923759 0 11800 -11.923759 -11.923759 -2.7694289e-05 -9.8042329e-05 -8.755638e-05 0.00010251584 -11.923759 0 11900 -11.923759 -11.923759 -3.3629972e-06 8.0878283e-06 -1.4618706e-05 -3.5581135e-06 -11.923759 0 11960 -11.923759 -11.923759 -8.3848761e-10 -1.0815882e-09 -2.236397e-10 -1.2102349e-09 -11.923759 0 Loop time of 2.01793 on 1 procs for 806 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9235655054 -11.9237587309 -11.9237587309 Force two-norm initial, final = 0.06731 2.95067e-12 Force max component initial, final = 0.053392 7.53668e-13 Final line search alpha, max atom move = 0.5 3.76834e-13 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 2.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.2081 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 11960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11960 -11.927158 -11.927158 -38.054347 56.748556 -71.445601 -99.465994 -11.927158 0 12000 -11.927299 -11.927299 -4.7744149 1.6489902 -12.193269 -3.7789665 -11.927299 0 12100 -11.927304 -11.927304 -1.1969442 -0.040931848 -1.9477203 -1.6021804 -11.927304 0 12200 -11.927304 -11.927304 -0.058474599 0.10033994 -0.1659189 -0.10984483 -11.927304 0 12300 -11.927304 -11.927304 -0.028759132 -0.040210119 -0.086820924 0.040753647 -11.927304 0 12400 -11.927304 -11.927304 -0.0061677425 -0.019880569 -0.00796886 0.0093462018 -11.927304 0 12500 -11.927304 -11.927304 -0.00037393702 -0.00025482137 -0.0010705219 0.00020353219 -11.927304 0 12600 -11.927304 -11.927304 -0.00024630523 -0.00066331102 -0.00012407458 4.8469913e-05 -11.927304 0 12623 -11.927304 -11.927304 0.00018083593 -0.00030745273 0.00020470015 0.00064526039 -11.927304 0 Loop time of 1.74606 on 1 procs for 663 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9271579054 -11.9273041549 -11.9273041549 Force two-norm initial, final = 0.0633424 3.7268e-07 Force max component initial, final = 0.0446346 2.89571e-07 Final line search alpha, max atom move = 1 2.89571e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057672 | 0.057672 | 0.057672 | 0.0 | 3.30 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.2382 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 12623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12623 -11.929269 -11.929269 -21.557755 68.217753 -75.794449 -57.096569 -11.929269 0 12700 -11.929322 -11.929322 0.52177358 -1.1609316 0.9765227 1.7497296 -11.929322 0 12800 -11.929323 -11.929323 -0.079128994 -0.28816038 -0.051743506 0.1025169 -11.929323 0 12900 -11.929323 -11.929323 -0.013101086 -0.091808727 0.059289732 -0.0067842642 -11.929323 0 13000 -11.929323 -11.929323 -0.0066780565 -0.0074769603 -0.0087030887 -0.0038541206 -11.929323 0 13003 -11.929323 -11.929323 -3.5946687e-05 0.00016978867 0.00024556123 -0.00052318996 -11.929323 0 Loop time of 1.04612 on 1 procs for 380 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9292685822 -11.9293228501 -11.9293228501 Force two-norm initial, final = 0.0535168 7.06017e-07 Force max component initial, final = 0.0340059 2.34742e-07 Final line search alpha, max atom move = 0.5 1.17371e-07 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87247 | 0.87247 | 0.87247 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 3.44 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.04 Other | | 0.1371 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13003 -11.928746 -11.928746 6.2855491 76.544912 -74.497707 16.809442 -11.928746 0 13100 -11.928759 -11.928759 0.0059917584 0.0094998568 0.029589423 -0.021114004 -11.928759 0 13200 -11.928759 -11.928759 0.00010078035 -0.00030725995 0.00046807031 0.00014153069 -11.928759 0 13300 -11.928759 -11.928759 6.2542933e-05 8.6121029e-05 5.339079e-05 4.8116981e-05 -11.928759 0 13400 -11.928759 -11.928759 2.9522802e-07 2.5370094e-07 3.2962697e-07 3.0235613e-07 -11.928759 0 13500 -11.928759 -11.928759 2.6060758e-08 1.5682672e-08 -1.4165061e-09 6.3916109e-08 -11.928759 0 13600 -11.928759 -11.928759 2.5201729e-08 1.4122215e-08 1.7935067e-08 4.3547906e-08 -11.928759 0 13633 -11.928759 -11.928759 -2.0112811e-08 -4.2729734e-08 1.5957442e-08 -3.3566141e-08 -11.928759 0 Loop time of 1.59227 on 1 procs for 630 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9287462347 -11.9287592588 -11.9287592588 Force two-norm initial, final = 0.0486106 3.91288e-11 Force max component initial, final = 0.034339 1.91645e-11 Final line search alpha, max atom move = 1 1.91645e-11 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3512 | 1.3512 | 1.3512 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 2.33 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.2031 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13633 -11.924766 -11.924766 43.367399 79.373307 -66.32864 117.05753 -11.924766 0 13700 -11.92495 -11.92495 -2.5225181 -0.73925794 -2.6393598 -4.1889365 -11.92495 0 13800 -11.92495 -11.92495 -0.012596188 -0.1991959 -0.036851053 0.19825839 -11.92495 0 13900 -11.92495 -11.92495 0.05256533 -0.044119424 0.075376778 0.12643864 -11.92495 0 14000 -11.92495 -11.92495 0.04059814 0.044395593 0.0074710212 0.069927807 -11.92495 0 14100 -11.92495 -11.92495 8.5657582e-05 -9.2555297e-05 -0.00019978681 0.00054931485 -11.92495 0 14200 -11.92495 -11.92495 -2.2537341e-06 -1.7510883e-05 -7.2925992e-05 8.3675673e-05 -11.92495 0 14300 -11.92495 -11.92495 -8.4243966e-09 -1.8556275e-07 2.4932354e-08 1.3535721e-07 -11.92495 0 14400 -11.92495 -11.92495 2.228892e-08 1.6723319e-08 1.9243452e-08 3.0899988e-08 -11.92495 0 14469 -11.92495 -11.92495 8.3306432e-10 4.1887692e-10 1.285072e-09 7.9524407e-10 -11.92495 0 Loop time of 2.36783 on 1 procs for 836 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9247662885 -11.9249503336 -11.9249503336 Force two-norm initial, final = 0.0734572 9.62092e-13 Force max component initial, final = 0.052515 5.76778e-13 Final line search alpha, max atom move = 1 5.76778e-13 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.071 | 2.071 | 2.071 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066277 | 0.066277 | 0.066277 | 0.0 | 2.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.04 Other | | 0.2294 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 14469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14469 -11.917441 -11.917441 82.027279 74.574603 -52.427413 223.93465 -11.917441 0 14500 -11.91802 -11.91802 10.15306 -2.5254 -16.706254 49.690834 -11.91802 0 14600 -11.918051 -11.918051 1.1459184 1.3973583 0.17916915 1.8612278 -11.918051 0 14700 -11.918052 -11.918052 -0.18419892 0.31476992 -1.3472931 0.47992643 -11.918052 0 14800 -11.918052 -11.918052 -0.10092015 0.45993886 -0.14988997 -0.61280933 -11.918052 0 14900 -11.918052 -11.918052 -0.0043009886 -0.0069181651 -0.0033197339 -0.0026650668 -11.918052 0 14924 -11.918052 -11.918052 -0.0047643076 -0.0038220621 -0.0083173282 -0.0021535324 -11.918052 0 Loop time of 1.21922 on 1 procs for 455 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 = -11.9174413816 -11.9180520559 -11.9180520559 Force two-norm initial, final = 0.116278 4.59564e-06 Force max component initial, final = 0.100482 3.73415e-06 Final line search alpha, max atom move = 1 3.73415e-06 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 85.49 Neigh | 0.008883 | 0.008883 | 0.008883 | 0.0 | 0.73 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 2.40 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.138 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 8 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 : 14924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14924 -11.907865 -11.907865 112.91794 60.577688 -37.288808 315.46495 -11.907865 0 15000 -11.908972 -11.908972 4.4755666 3.5342214 5.0914516 4.8010268 -11.908972 0 15100 -11.908975 -11.908975 0.00081751744 0.022833482 -0.03434185 0.01396092 -11.908975 0 15200 -11.908975 -11.908975 0.0050154657 0.0012383756 0.0058739688 0.0079340528 -11.908975 0 15279 -11.908975 -11.908975 -1.2874963e-07 2.0005038e-07 -5.3657428e-06 4.7794435e-06 -11.908975 0 Loop time of 1.19228 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9078651205 -11.9089754574 -11.9089754574 Force two-norm initial, final = 0.156144 3.1626e-08 Force max component initial, final = 0.141605 6.18477e-09 Final line search alpha, max atom move = 0.5 3.09239e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92518 | 0.92518 | 0.92518 | 0.0 | 77.60 Neigh | 0.0057709 | 0.0057709 | 0.0057709 | 0.0 | 0.48 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 1.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.03 Other | | 0.2383 | | | 19.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 4 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 : 15279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15279 -11.897453 -11.897453 126.86601 41.878333 -24.396238 363.11594 -11.897453 0 15300 -11.898758 -11.898758 -5.7211854 6.6896089 -8.0793807 -15.773784 -11.898758 0 15400 -11.898878 -11.898878 0.3314573 1.3536274 1.0199248 -1.3791803 -11.898878 0 15500 -11.898879 -11.898879 -0.050274283 -0.055924954 0.010984572 -0.10588247 -11.898879 0 15600 -11.898879 -11.898879 -0.019530213 -0.019252309 -0.0010886728 -0.038249658 -11.898879 0 15700 -11.898879 -11.898879 0.0004992701 0.0065583678 -0.002099899 -0.0029606585 -11.898879 0 15800 -11.898879 -11.898879 -3.0235341e-05 0.00036859702 -0.00031031423 -0.00014898882 -11.898879 0 15889 -11.898879 -11.898879 -5.1722717e-07 3.7454214e-08 -1.7720548e-06 1.8291908e-07 -11.898879 0 Loop time of 1.30761 on 1 procs for 610 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8974529282 -11.8988785991 -11.8988785991 Force two-norm initial, final = 0.17727 1.09032e-09 Force max component initial, final = 0.163078 7.96334e-10 Final line search alpha, max atom move = 1 7.96334e-10 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 83.92 Neigh | 0.015651 | 0.015651 | 0.015651 | 0.0 | 1.20 Comm | 0.042961 | 0.042961 | 0.042961 | 0.0 | 3.29 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.1508 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 11 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 : 15889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15889 -11.887239 -11.887239 130.90913 25.898916 -14.291184 381.11966 -11.887239 0 15900 -11.888465 -11.888465 -20.559677 -13.618536 -22.025711 -26.034785 -11.888465 0 16000 -11.888745 -11.888745 -0.78706254 0.11833555 -1.7989813 -0.68054184 -11.888745 0 16100 -11.888747 -11.888747 -0.47548903 -1.5152155 0.027175961 0.061572405 -11.888747 0 16200 -11.888747 -11.888747 -0.0036121934 0.0011670139 0.004799526 -0.01680312 -11.888747 0 16300 -11.888747 -11.888747 -0.001608245 -0.003795402 -0.00042429709 -0.00060503581 -11.888747 0 16400 -11.888747 -11.888747 -9.773594e-05 7.4225042e-05 -0.00021407549 -0.00015335738 -11.888747 0 16500 -11.888747 -11.888747 -8.5843711e-07 -8.1521403e-07 -1.9736823e-06 2.1358505e-07 -11.888747 0 16600 -11.888747 -11.888747 -7.7695685e-09 -7.9362019e-09 -5.9910384e-09 -9.3814652e-09 -11.888747 0 16601 -11.888747 -11.888747 -7.7695685e-09 -7.9362019e-09 -5.9910384e-09 -9.3814652e-09 -11.888747 0 Loop time of 1.98799 on 1 procs for 712 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8872392459 -11.888747015 -11.888747015 Force two-norm initial, final = 0.184677 1.22296e-11 Force max component initial, final = 0.171267 4.21548e-12 Final line search alpha, max atom move = 0.5 2.10774e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 85.96 Neigh | 0.033668 | 0.033668 | 0.033668 | 0.0 | 1.69 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 2.67 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.04 Other | | 0.1913 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 11 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 : 16601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16601 -11.877803 -11.877803 122.41112 7.4786696 -8.0417547 367.79645 -11.877803 0 16700 -11.879191 -11.879191 1.3901782 0.48903011 4.8608742 -1.1793699 -11.879191 0 16800 -11.879192 -11.879192 -0.3501302 -0.37523268 -0.55777467 -0.11738327 -11.879192 0 16900 -11.879192 -11.879192 -0.23528099 -0.42432772 -0.2946533 0.013138072 -11.879192 0 17000 -11.879193 -11.879193 0.056288378 0.033568488 -0.061636699 0.19693335 -11.879193 0 17100 -11.879193 -11.879193 0.045420071 0.090374923 0.13768181 -0.091796521 -11.879193 0 17200 -11.879193 -11.879193 -0.00049213347 -0.0017164328 -0.0010507703 0.0012908027 -11.879193 0 17300 -11.879193 -11.879193 0.00027246268 0.00070574143 0.0015752312 -0.0014635846 -11.879193 0 17307 -11.879193 -11.879193 -8.1186956e-07 7.9277681e-05 -1.9988394e-05 -6.1724896e-05 -11.879193 0 Loop time of 1.5599 on 1 procs for 706 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8778028054 -11.8791928013 -11.8791928013 Force two-norm initial, final = 0.17767 1.77229e-07 Force max component initial, final = 0.165386 3.77923e-08 Final line search alpha, max atom move = 0.5 1.88962e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 82.92 Neigh | 0.041389 | 0.041389 | 0.041389 | 0.0 | 2.65 Comm | 0.063999 | 0.063999 | 0.063999 | 0.0 | 4.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.1601 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 23 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 : 17307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17307 -11.869366 -11.869366 112.19573 -1.358757 -3.9874557 341.93341 -11.869366 0 17400 -11.870552 -11.870552 -0.78561327 2.7629035 -4.0335338 -1.0862095 -11.870552 0 17500 -11.870554 -11.870554 -0.099440787 -0.35055596 0.26510637 -0.21287277 -11.870554 0 17583 -11.870554 -11.870554 0.00051551876 -0.0018548528 0.00019231474 0.0032090944 -11.870554 0 Loop time of 0.64837 on 1 procs for 276 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8693657109 -11.8705540596 -11.8705540596 Force two-norm initial, final = 0.164812 1.79771e-06 Force max component initial, final = 0.153853 1.44389e-06 Final line search alpha, max atom move = 1 1.44389e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55412 | 0.55412 | 0.55412 | 0.0 | 85.46 Neigh | 0.010517 | 0.010517 | 0.010517 | 0.0 | 1.62 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.04 Other | | 0.06565 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 7 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 : 17583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17583 -11.862022 -11.862022 99.844457 -7.3983539 -1.6251183 308.55684 -11.862022 0 17600 -11.862844 -11.862844 49.365001 26.405433 91.293593 30.395978 -11.862844 0 17700 -11.862977 -11.862977 -0.56557074 -0.60749539 -0.60544636 -0.48377047 -11.862977 0 17800 -11.862978 -11.862978 0.026952212 0.025869598 0.033550429 0.021436611 -11.862978 0 17900 -11.862978 -11.862978 -0.0039211882 -0.0042942004 -0.0082910309 0.00082166668 -11.862978 0 18000 -11.862978 -11.862978 -0.00078202869 -0.0016393674 0.00019295412 -0.00089967276 -11.862978 0 18100 -11.862978 -11.862978 -0.00061271773 -0.0011971872 0.00045738735 -0.0010983533 -11.862978 0 18200 -11.862978 -11.862978 -6.3116242e-06 -0.00012008493 7.9108567e-05 2.2041489e-05 -11.862978 0 18263 -11.862978 -11.862978 9.9279595e-05 0.00022812077 0.0003996004 -0.00032988238 -11.862978 0 Loop time of 1.43913 on 1 procs for 680 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8620223033 -11.8629775258 -11.8629775258 Force two-norm initial, final = 0.148406 2.68075e-07 Force max component initial, final = 0.138919 1.79999e-07 Final line search alpha, max atom move = 1 1.79999e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 86.35 Neigh | 0.0083919 | 0.0083919 | 0.0083919 | 0.0 | 0.58 Comm | 0.044105 | 0.044105 | 0.044105 | 0.0 | 3.06 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.143 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 7 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 : 18263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18263 -11.855763 -11.855763 85.529121 -10.482769 -0.30900331 267.37914 -11.855763 0 18300 -11.856456 -11.856456 25.142221 38.50532 31.354063 5.5672791 -11.856456 0 18400 -11.856488 -11.856488 0.33575598 0.80526868 -0.6671965 0.86919576 -11.856488 0 18500 -11.856488 -11.856488 -0.14647474 -0.031340368 -0.19593114 -0.2121527 -11.856488 0 18600 -11.856488 -11.856488 -0.045729137 -0.06168523 0.024806325 -0.10030851 -11.856488 0 18700 -11.856488 -11.856488 -0.0017545073 0.002477585 0.0028156342 -0.010556741 -11.856488 0 18800 -11.856488 -11.856488 0.001024976 0.00049035262 0.00050204497 0.0020825303 -11.856488 0 18900 -11.856488 -11.856488 -0.00014243511 -0.00012266525 -0.0001186139 -0.00018602619 -11.856488 0 18979 -11.856488 -11.856488 -1.0877479e-07 1.4390835e-06 -9.5332089e-07 -8.12087e-07 -11.856488 0 Loop time of 1.11991 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8557627714 -11.8564880095 -11.8564880095 Force two-norm initial, final = 0.128559 5.03588e-09 Force max component initial, final = 0.120448 9.52929e-10 Final line search alpha, max atom move = 0.5 4.76464e-10 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94892 | 0.94892 | 0.94892 | 0.0 | 84.73 Neigh | 0.0064425 | 0.0064425 | 0.0064425 | 0.0 | 0.58 Comm | 0.042233 | 0.042233 | 0.042233 | 0.0 | 3.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.1214 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 6 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 : 18979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18979 -11.850522 -11.850522 71.069837 -12.826393 0.37284469 225.66306 -11.850522 0 19000 -11.851 -11.851 -22.522157 -23.86587 -40.503492 -3.1971097 -11.851 0 19100 -11.851046 -11.851046 -0.097110998 -0.055881305 0.047241188 -0.28269288 -11.851046 0 19200 -11.851046 -11.851046 0.0014217858 0.00015409822 -0.0010988702 0.0052101293 -11.851046 0 19300 -11.851046 -11.851046 -2.6781192e-05 -0.00010003615 -0.00019756306 0.00021725563 -11.851046 0 19334 -11.851046 -11.851046 -7.5898611e-09 9.6253222e-08 2.8943073e-07 -4.0845353e-07 -11.851046 0 Loop time of 0.768652 on 1 procs for 355 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.850522376 -11.8510459068 -11.8510459068 Force two-norm initial, final = 0.108515 4.048e-09 Force max component initial, final = 0.101707 9.35505e-10 Final line search alpha, max atom move = 0.5 4.67753e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60983 | 0.60983 | 0.60983 | 0.0 | 79.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 2.69 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.04 Other | | 0.1377 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19334 -11.846241 -11.846241 57.021566 -14.308026 0.47707967 184.89564 -11.846241 0 19400 -11.846594 -11.846594 -4.9772072 6.1561171 -5.6470202 -15.440719 -11.846594 0 19500 -11.846598 -11.846598 -0.17702113 -0.31101294 -0.20666772 -0.013382731 -11.846598 0 19600 -11.846598 -11.846598 -0.10619241 -0.24373657 -0.13285798 0.058017325 -11.846598 0 19700 -11.846598 -11.846598 -0.00302356 -0.0047094655 -0.0037827143 -0.00057850028 -11.846598 0 19800 -11.846598 -11.846598 0.0015705798 0.0022927868 0.0022359193 0.00018303326 -11.846598 0 19900 -11.846598 -11.846598 -3.5461667e-05 -4.4038894e-05 -6.4080344e-05 1.7342391e-06 -11.846598 0 20000 -11.846598 -11.846598 8.0863411e-06 1.4860878e-05 1.1250975e-05 -1.8528303e-06 -11.846598 0 20100 -11.846598 -11.846598 1.2806494e-06 1.6151935e-06 9.5705459e-07 1.2697001e-06 -11.846598 0 20160 -11.846598 -11.846598 -7.3558894e-10 -3.9538455e-09 1.7659106e-09 -1.8831903e-11 -11.846598 0 Loop time of 1.45181 on 1 procs for 826 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 = -11.84624084 -11.8465978605 -11.8465978605 Force two-norm initial, final = 0.0889699 1.97554e-12 Force max component initial, final = 0.0833689 1.78349e-12 Final line search alpha, max atom move = 1 1.78349e-12 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2354 | 1.2354 | 1.2354 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049134 | 0.049134 | 0.049134 | 0.0 | 3.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1662 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 20160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20160 -11.842871 -11.842871 44.086292 -13.24725 -0.33959581 145.84572 -11.842871 0 20200 -11.843086 -11.843086 1.6635705 1.9755739 -4.6609101 7.6760478 -11.843086 0 20300 -11.843096 -11.843096 0.14815144 0.66801072 -0.49264923 0.26909281 -11.843096 0 20400 -11.843096 -11.843096 0.01301293 0.01748966 0.0097910245 0.011758106 -11.843096 0 20500 -11.843096 -11.843096 0.00050343624 2.2171576e-05 0.00094937255 0.00053876461 -11.843096 0 20515 -11.843096 -11.843096 1.0906278e-07 8.281594e-06 -1.7567635e-06 -6.1976421e-06 -11.843096 0 Loop time of 0.566843 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8428712063 -11.8430961967 -11.8430961967 Force two-norm initial, final = 0.0702086 3.6346e-08 Force max component initial, final = 0.0657854 1.01851e-08 Final line search alpha, max atom move = 0.5 5.09253e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48239 | 0.48239 | 0.48239 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021152 | 0.021152 | 0.021152 | 0.0 | 3.73 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.07 Other | | 0.06283 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20515 -11.840355 -11.840355 34.045811 -8.3285747 1.2308354 109.23517 -11.840355 0 20600 -11.840483 -11.840483 -0.12981874 -0.36774915 -0.37438274 0.35267567 -11.840483 0 20700 -11.840483 -11.840483 0.035900345 -0.16644705 -0.0036614213 0.2778095 -11.840483 0 20800 -11.840483 -11.840483 -0.017538589 -0.041374052 -0.063738797 0.052497081 -11.840483 0 20900 -11.840483 -11.840483 -0.0017948232 -0.004867472 -0.0054423427 0.0049253452 -11.840483 0 21000 -11.840483 -11.840483 0.0012608929 -0.00069195935 3.8913773e-06 0.0044707468 -11.840483 0 21100 -11.840483 -11.840483 6.0582115e-05 5.8275584e-05 4.8894744e-05 7.4576018e-05 -11.840483 0 21200 -11.840483 -11.840483 1.2195289e-06 1.7885935e-06 2.1636296e-06 -2.9363652e-07 -11.840483 0 21221 -11.840483 -11.840483 2.7502198e-09 -1.6621133e-07 1.4822747e-07 2.6234522e-08 -11.840483 0 Loop time of 1.83006 on 1 procs for 706 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8403553583 -11.8404829129 -11.8404829129 Force two-norm initial, final = 0.0524853 1.76273e-10 Force max component initial, final = 0.0492859 7.50111e-11 Final line search alpha, max atom move = 0.5 3.75056e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 5.79 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.1981 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21221 -11.838667 -11.838667 21.374921 -7.4248954 0.27568402 71.273976 -11.838667 0 21300 -11.838724 -11.838724 0.90466088 2.0558018 0.91527006 -0.25708922 -11.838724 0 21400 -11.838724 -11.838724 0.093327317 -0.029013622 0.18900143 0.11999414 -11.838724 0 21500 -11.838724 -11.838724 0.00024392306 -0.00084697806 -0.0013016118 0.002880359 -11.838724 0 21565 -11.838724 -11.838724 -8.1642154e-05 -0.00088278514 -0.00049857869 0.0011364374 -11.838724 0 Loop time of 0.712823 on 1 procs for 344 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8386666875 -11.8387237472 -11.8387237472 Force two-norm initial, final = 0.0343993 9.62136e-07 Force max component initial, final = 0.0321654 5.12867e-07 Final line search alpha, max atom move = 1 5.12867e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6047 | 0.6047 | 0.6047 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 3.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.05 Other | | 0.07924 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 21565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21565 -11.837775 -11.837775 11.797916 -3.4518728 0.28850304 38.557117 -11.837775 0 21600 -11.837791 -11.837791 -0.41577225 -1.977909 0.22702471 0.50356755 -11.837791 0 21700 -11.837792 -11.837792 -0.032070479 0.16015362 -0.10581219 -0.15055287 -11.837792 0 21800 -11.837792 -11.837792 -0.00048322177 -0.00054330052 -0.00031908974 -0.00058727505 -11.837792 0 21891 -11.837792 -11.837792 5.6287769e-06 -1.6636374e-05 1.1955065e-05 2.156764e-05 -11.837792 0 Loop time of 1.02256 on 1 procs for 326 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8377751417 -11.837791564 -11.837791564 Force two-norm initial, final = 0.0185326 1.47055e-08 Force max component initial, final = 0.0174031 9.73477e-09 Final line search alpha, max atom move = 1 9.73477e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8766 | 0.8766 | 0.8766 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 3.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.03 Other | | 0.1136 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21891 -11.837666 -11.837666 2.4168403 1.3879623 0.15418994 5.7083687 -11.837666 0 21900 -11.837666 -11.837666 0.011864265 -0.12498604 0.15197533 0.0086035101 -11.837666 0 22000 -11.837666 -11.837666 0.0057869401 0.0088717681 0.0019855122 0.0065035402 -11.837666 0 22100 -11.837666 -11.837666 -3.1685443e-07 -6.2431052e-06 1.9985325e-06 3.2940095e-06 -11.837666 0 22200 -11.837666 -11.837666 -2.2016622e-08 2.1113448e-08 -3.7028061e-08 -5.0135252e-08 -11.837666 0 22242 -11.837666 -11.837666 -2.1315081e-09 1.4622643e-09 -2.7927973e-09 -5.0639912e-09 -11.837666 0 Loop time of 0.766721 on 1 procs for 351 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 = -11.8376657961 -11.8376661299 -11.8376661299 Force two-norm initial, final = 0.00278301 2.8629e-12 Force max component initial, final = 0.00257673 2.28587e-12 Final line search alpha, max atom move = 1 2.28587e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66581 | 0.66581 | 0.66581 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 3.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.07059 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22242 -11.838335 -11.838335 -10.094747 1.3762048 -3.0262793 -28.634167 -11.838335 0 22300 -11.838345 -11.838345 -0.13355539 -0.10080274 -0.19553164 -0.1043318 -11.838345 0 22400 -11.838345 -11.838345 -0.0061503868 -0.0017195088 -0.0078231604 -0.0089084912 -11.838345 0 22500 -11.838345 -11.838345 -1.1320594e-05 -1.2890202e-05 -4.786742e-06 -1.6284839e-05 -11.838345 0 22597 -11.838345 -11.838345 4.5044366e-09 4.1201374e-10 5.091102e-09 8.010194e-09 -11.838345 0 Loop time of 0.734679 on 1 procs for 355 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8383354977 -11.8383445469 -11.8383445469 Force two-norm initial, final = 0.013748 1.32835e-10 Force max component initial, final = 0.0129255 2.55606e-11 Final line search alpha, max atom move = 0.5 1.27803e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62913 | 0.62913 | 0.62913 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 5.13 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.05 Other | | 0.06736 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22597 -11.8398 -11.8398 -17.114769 5.8048893 0.20367713 -57.352874 -11.8398 0 22600 -11.839813 -11.839813 -1.5299658 -56.690956 -25.831228 77.932286 -11.839813 0 22700 -11.839839 -11.839839 -1.3395657 0.80754887 -0.41386698 -4.4123789 -11.839839 0 22800 -11.83984 -11.83984 0.17295311 0.30670879 0.055468193 0.15668233 -11.83984 0 22900 -11.83984 -11.83984 -0.02058282 -0.16844234 -0.035958609 0.14265249 -11.83984 0 23000 -11.83984 -11.83984 -0.030124344 -0.068290436 -0.00032132144 -0.021761273 -11.83984 0 23086 -11.83984 -11.83984 0.00024776091 0.00085197674 0.00025532886 -0.00036402286 -11.83984 0 Loop time of 1.52796 on 1 procs for 489 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 = -11.8397996762 -11.8398397112 -11.8398397112 Force two-norm initial, final = 0.0276844 7.83569e-07 Force max component initial, final = 0.0258875 3.84506e-07 Final line search alpha, max atom move = 1 3.84506e-07 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029247 | 0.029247 | 0.029247 | 0.0 | 1.91 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.012812 | 0.012812 | 0.012812 | 0.0 | 0.84 Other | | 0.1441 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23086 -11.842087 -11.842087 -28.355545 6.6947479 -1.1339497 -90.627433 -11.842087 0 23100 -11.842166 -11.842166 2.0388154 -6.399537 2.5181019 9.9978815 -11.842166 0 23200 -11.842183 -11.842183 -2.0822888 0.079006369 -2.1170151 -4.2088576 -11.842183 0 23300 -11.842184 -11.842184 0.65057236 0.7252719 1.0087251 0.21772014 -11.842184 0 23400 -11.842184 -11.842184 0.17816668 0.035493887 0.21846912 0.28053705 -11.842184 0 23500 -11.842184 -11.842184 -0.039854918 -0.087290263 -0.0082460302 -0.024028461 -11.842184 0 23600 -11.842184 -11.842184 0.0019476896 -0.0022197497 -0.0012306593 0.0092934778 -11.842184 0 23700 -11.842184 -11.842184 0.00017288468 0.00025184343 0.00012006191 0.00014674871 -11.842184 0 23792 -11.842184 -11.842184 -2.4030171e-08 1.1408564e-06 3.3234594e-07 -1.5452928e-06 -11.842184 0 Loop time of 1.49527 on 1 procs for 706 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8420866472 -11.8421844042 -11.8421844042 Force two-norm initial, final = 0.0435189 1.26125e-08 Force max component initial, final = 0.0409016 3.34526e-09 Final line search alpha, max atom move = 0.5 1.67263e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 85.11 Neigh | 0.029323 | 0.029323 | 0.029323 | 0.0 | 1.96 Comm | 0.042237 | 0.042237 | 0.042237 | 0.0 | 2.82 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.1502 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 4 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 : 23792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23792 -11.845224 -11.845224 -37.225704 9.4411824 0.20284425 -121.32114 -11.845224 0 23800 -11.845345 -11.845345 5.6949346 6.4753733 14.977651 -4.3682204 -11.845345 0 23900 -11.845403 -11.845403 0.098774651 0.27568964 -0.3647602 0.38539451 -11.845403 0 24000 -11.845403 -11.845403 0.0038527691 -0.0020246575 -0.0078353647 0.02141833 -11.845403 0 24100 -11.845403 -11.845403 0.0044490287 0.003450183 0.0020510233 0.0078458798 -11.845403 0 24136 -11.845403 -11.845403 0.0018560059 0.0024564582 0.0021287037 0.00098285573 -11.845403 0 Loop time of 0.712849 on 1 procs for 344 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.845224083 -11.8454029647 -11.8454029647 Force two-norm initial, final = 0.0582906 1.60604e-06 Force max component initial, final = 0.054743 1.10809e-06 Final line search alpha, max atom move = 1 1.10809e-06 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60229 | 0.60229 | 0.60229 | 0.0 | 84.49 Neigh | 0.0083709 | 0.0083709 | 0.0083709 | 0.0 | 1.17 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.89 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.05 Other | | 0.08111 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 8 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 : 24136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24136 -11.849257 -11.849257 -47.45802 10.238918 -0.68470396 -151.92827 -11.849257 0 24200 -11.849538 -11.849538 -2.1551476 -6.8648124 -5.7136899 6.1130596 -11.849538 0 24300 -11.849544 -11.849544 0.45339107 0.057372957 0.2714425 1.0313578 -11.849544 0 24400 -11.849544 -11.849544 0.10413884 0.29674429 0.18737657 -0.17170434 -11.849544 0 24500 -11.849544 -11.849544 -0.00012536329 0.00099769462 0.00091670199 -0.0022904865 -11.849544 0 24600 -11.849544 -11.849544 -0.00029154187 -8.7413319e-05 -0.00050124343 -0.00028596884 -11.849544 0 24700 -11.849544 -11.849544 -0.00031914996 2.1942856e-05 -0.00068856815 -0.00029082459 -11.849544 0 24800 -11.849544 -11.849544 -3.8999999e-05 2.0963308e-05 -9.4518102e-05 -4.3445203e-05 -11.849544 0 24842 -11.849544 -11.849544 -3.7735659e-09 2.6233065e-06 3.6048564e-06 -6.2394836e-06 -11.849544 0 Loop time of 1.32252 on 1 procs for 706 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8492574501 -11.849544129 -11.849544129 Force two-norm initial, final = 0.0729835 8.04749e-09 Force max component initial, final = 0.0685352 2.81463e-09 Final line search alpha, max atom move = 0.5 1.40731e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 84.76 Neigh | 0.018814 | 0.018814 | 0.018814 | 0.0 | 1.42 Comm | 0.044366 | 0.044366 | 0.044366 | 0.0 | 3.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.1374 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 16 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 : 24842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24842 -11.854245 -11.854245 -56.533076 11.653459 0.20013294 -181.45282 -11.854245 0 24900 -11.854648 -11.854648 -3.1426275 10.132362 -8.8142553 -10.745989 -11.854648 0 25000 -11.854664 -11.854664 -0.2141945 -1.0275612 -0.051514053 0.4364918 -11.854664 0 25100 -11.854665 -11.854665 -0.11372078 0.19850927 -0.18901935 -0.35065225 -11.854665 0 25200 -11.854665 -11.854665 -0.00012345252 -7.0846435e-05 0.00036033364 -0.00065984476 -11.854665 0 25205 -11.854665 -11.854665 0.00011200423 -6.4485649e-05 0.00021354305 0.00018695528 -11.854665 0 Loop time of 1.16633 on 1 procs for 363 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8542451499 -11.854664563 -11.854664563 Force two-norm initial, final = 0.0872272 4.67872e-07 Force max component initial, final = 0.0818258 9.62618e-08 Final line search alpha, max atom move = 0.5 4.81309e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87745 | 0.87745 | 0.87745 | 0.0 | 75.23 Neigh | 0.055686 | 0.055686 | 0.055686 | 0.0 | 4.77 Comm | 0.03888 | 0.03888 | 0.03888 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.03 Other | | 0.1938 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 21 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 : 25205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25205 -11.860238 -11.860238 -67.351306 9.4715743 -0.17929 -211.3462 -11.860238 0 25300 -11.860816 -11.860816 -0.87119641 -1.0821307 -3.909477 2.3780184 -11.860816 0 25400 -11.860819 -11.860819 -0.68995704 -0.11483892 -1.4151542 -0.53987804 -11.860819 0 25500 -11.860819 -11.860819 0.094691045 0.45269387 0.011863859 -0.1804846 -11.860819 0 25600 -11.860819 -11.860819 -0.05717759 -0.092316919 0.021196407 -0.10041226 -11.860819 0 25700 -11.860819 -11.860819 0.00073526447 0.0027429809 0.00036458185 -0.00090176937 -11.860819 0 25706 -11.860819 -11.860819 -0.0022921149 -0.0026948699 -0.0020570992 -0.0021243756 -11.860819 0 Loop time of 1.58067 on 1 procs for 501 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 = -11.8602384486 -11.8608191237 -11.8608191237 Force two-norm initial, final = 0.101553 1.80515e-06 Force max component initial, final = 0.0952673 1.2141e-06 Final line search alpha, max atom move = 1 1.2141e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 82.08 Neigh | 0.011299 | 0.011299 | 0.011299 | 0.0 | 0.71 Comm | 0.067782 | 0.067782 | 0.067782 | 0.0 | 4.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.03 Other | | 0.2036 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 10 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 : 25706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25706 -11.867281 -11.867281 -77.617608 6.9454952 -0.52938206 -239.26894 -11.867281 0 25800 -11.868043 -11.868043 -2.6301924 -3.2134797 -2.1213424 -2.5557552 -11.868043 0 25900 -11.868045 -11.868045 -0.026325977 0.023725757 0.0021394156 -0.1048431 -11.868045 0 26000 -11.868045 -11.868045 -0.00037200134 -0.00074938584 -9.7462995e-05 -0.00026915519 -11.868045 0 26062 -11.868045 -11.868045 1.0718878e-07 1.7401129e-07 2.0910032e-07 -6.1545266e-08 -11.868045 0 Loop time of 1.16442 on 1 procs for 356 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8672810297 -11.8680449924 -11.8680449924 Force two-norm initial, final = 0.115021 2.15548e-08 Force max component initial, final = 0.107802 4.43613e-09 Final line search alpha, max atom move = 0.5 2.21806e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99261 | 0.99261 | 0.99261 | 0.0 | 85.25 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 1.00 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 1.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.03 Other | | 0.137 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 9 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 : 26062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26062 -11.875388 -11.875388 -86.559466 2.5364694 2.1515444 -264.36641 -11.875388 0 26100 -11.876293 -11.876293 -12.053814 -3.1988756 -23.918021 -9.0445457 -11.876293 0 26200 -11.876342 -11.876342 1.317953 1.7626036 0.73944759 1.4518078 -11.876342 0 26300 -11.876342 -11.876342 -0.017537033 0.023762933 0.0044776068 -0.08085164 -11.876342 0 26400 -11.876342 -11.876342 -0.12147473 -0.12878729 -0.2632576 0.027620697 -11.876342 0 26500 -11.876342 -11.876342 0.018535141 -0.0087841716 0.095937137 -0.031547544 -11.876342 0 26600 -11.876342 -11.876342 0.067388029 0.076324862 0.11095907 0.014880153 -11.876342 0 26700 -11.876342 -11.876342 0.0021574306 0.0031120564 0.0011437089 0.0022165266 -11.876342 0 26800 -11.876342 -11.876342 -2.0718519e-05 3.8508506e-05 5.0787468e-05 -0.00015145153 -11.876342 0 26900 -11.876342 -11.876342 7.5699135e-07 -9.346539e-06 -9.7328427e-06 2.1350356e-05 -11.876342 0 26990 -11.876342 -11.876342 4.2502126e-08 1.2716897e-07 1.27922e-07 -1.275846e-07 -11.876342 0 Loop time of 2.95985 on 1 procs for 928 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8753884715 -11.8763420006 -11.8763420006 Force two-norm initial, final = 0.127189 1.24157e-10 Force max component initial, final = 0.119045 5.75734e-11 Final line search alpha, max atom move = 1 5.75734e-11 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4536 | 2.4536 | 2.4536 | 0.0 | 82.90 Neigh | 0.032999 | 0.032999 | 0.032999 | 0.0 | 1.11 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 3.74 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.03 Other | | 0.3614 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 16 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 : 26990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26990 -11.884481 -11.884481 -95.453237 -5.6328399 3.9807727 -284.70764 -11.884481 0 27000 -11.885379 -11.885379 -108.19434 -142.78109 -148.85409 -32.947847 -11.885379 0 27100 -11.885612 -11.885612 0.089907456 -0.11995955 -0.21474925 0.60443116 -11.885612 0 27200 -11.885612 -11.885612 0.315039 0.31615802 0.35402747 0.27493149 -11.885612 0 27300 -11.885612 -11.885612 0.00060415939 0.0024554495 0.001226685 -0.0018696563 -11.885612 0 27400 -11.885612 -11.885612 -0.013896489 -0.014137148 -0.0083418682 -0.01921045 -11.885612 0 27500 -11.885612 -11.885612 -0.00011827052 -0.0001070965 -6.2867088e-05 -0.00018484796 -11.885612 0 27600 -11.885612 -11.885612 -2.5713562e-05 -2.2221375e-05 -2.9294394e-05 -2.5624916e-05 -11.885612 0 27696 -11.885612 -11.885612 4.8271881e-10 2.6017753e-08 -1.6602344e-08 -7.9672517e-09 -11.885612 0 Loop time of 2.27002 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8844806342 -11.8856124912 -11.8856124912 Force two-norm initial, final = 0.137162 1.29354e-10 Force max component initial, final = 0.128129 2.94682e-11 Final line search alpha, max atom move = 0.5 1.47341e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9342 | 1.9342 | 1.9342 | 0.0 | 85.20 Neigh | 0.026469 | 0.026469 | 0.026469 | 0.0 | 1.17 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 4.54 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2054 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 9 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 : 27696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27696 -11.894339 -11.894339 -100.01194 -14.177646 9.075425 -294.93361 -11.894339 0 27700 -11.895097 -11.895097 123.58267 172.96219 156.51564 41.270185 -11.895097 0 27800 -11.895585 -11.895585 1.5872171 -3.425876 1.054665 7.1328622 -11.895585 0 27900 -11.895585 -11.895585 -0.030022913 -0.20734467 -0.01176058 0.12903651 -11.895585 0 28000 -11.895585 -11.895585 -0.00059188426 -0.0032875795 0.00011182496 0.0014001018 -11.895585 0 28051 -11.895585 -11.895585 -8.8315438e-06 0.00062902173 -1.7870326e-05 -0.00063764604 -11.895585 0 Loop time of 1.09672 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8943387794 -11.8955853595 -11.8955853595 Force two-norm initial, final = 0.142506 1.36218e-06 Force max component initial, final = 0.132647 2.86805e-07 Final line search alpha, max atom move = 0.5 1.43403e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78309 | 0.78309 | 0.78309 | 0.0 | 71.40 Neigh | 0.052064 | 0.052064 | 0.052064 | 0.0 | 4.75 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 3.41 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.03 Other | | 0.2238 | | | 20.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 16 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 : 28051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28051 -11.904489 -11.904489 -100.6789 -26.935929 15.936861 -291.03762 -11.904489 0 28100 -11.905693 -11.905693 3.6617636 -5.8590571 15.810535 1.0338127 -11.905693 0 28200 -11.905735 -11.905735 0.37808618 0.62414436 0.62767599 -0.11756182 -11.905735 0 28300 -11.905736 -11.905736 -0.0074694506 -0.0090669358 -0.0010586306 -0.012282785 -11.905736 0 28400 -11.905736 -11.905736 -0.00090356731 0.00049965898 -0.0043651425 0.0011547816 -11.905736 0 28500 -11.905736 -11.905736 1.4332571e-05 4.3516533e-05 3.5757905e-05 -3.6276725e-05 -11.905736 0 28600 -11.905736 -11.905736 -2.6532739e-07 -4.2844723e-07 -4.2207102e-07 5.4536083e-08 -11.905736 0 28685 -11.905736 -11.905736 -2.0816103e-08 -1.0287794e-07 -6.990233e-08 1.1033196e-07 -11.905736 0 Loop time of 2.02297 on 1 procs for 634 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 = -11.9044885375 -11.9057355228 -11.9057355228 Force two-norm initial, final = 0.141379 7.50827e-11 Force max component initial, final = 0.130812 4.95958e-11 Final line search alpha, max atom move = 1 4.95958e-11 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7209 | 1.7209 | 1.7209 | 0.0 | 85.07 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 0.62 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 1.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.03 Other | | 0.2501 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 11 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 : 28685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28685 -11.914148 -11.914148 -95.232082 -42.305218 24.32338 -267.71441 -11.914148 0 28700 -11.91504 -11.91504 -94.975309 -163.93792 -24.335716 -96.652288 -11.91504 0 28800 -11.915202 -11.915202 0.18128426 -0.037291082 0.4087492 0.17239466 -11.915202 0 28900 -11.915203 -11.915203 0.013036586 0.21789594 -0.25487338 0.076087202 -11.915203 0 29000 -11.915203 -11.915203 -0.0042786844 -0.054461042 0.1238872 -0.082262211 -11.915203 0 29100 -11.915203 -11.915203 4.357046e-05 4.2260474e-06 -4.0826333e-05 0.00016731167 -11.915203 0 29102 -11.915203 -11.915203 -6.5984578e-06 3.7878127e-06 2.3279973e-05 -4.6863159e-05 -11.915203 0 Loop time of 1.36041 on 1 procs for 417 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9141481044 -11.9152030572 -11.9152030572 Force two-norm initial, final = 0.131386 4.82717e-08 Force max component initial, final = 0.120254 2.1053e-08 Final line search alpha, max atom move = 0.5 1.05265e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 84.50 Neigh | 0.044711 | 0.044711 | 0.044711 | 0.0 | 3.29 Comm | 0.041138 | 0.041138 | 0.041138 | 0.0 | 3.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.03 Other | | 0.1244 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 17 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 : 29102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29102 -11.92218 -11.92218 -78.375644 -58.365512 38.757659 -215.51908 -11.92218 0 29200 -11.922858 -11.922858 3.0360016 6.7695887 1.9478716 0.39054452 -11.922858 0 29300 -11.922861 -11.922861 0.72942189 0.58998167 0.20088921 1.3973948 -11.922861 0 29400 -11.922861 -11.922861 0.03910104 -0.0072374554 -0.076332716 0.20087329 -11.922861 0 29500 -11.922861 -11.922861 0.027138301 -0.027826724 0.027869622 0.081372004 -11.922861 0 29600 -11.922861 -11.922861 0.0045532008 0.0019724449 0.0046140047 0.0070731528 -11.922861 0 29700 -11.922861 -11.922861 -8.2851844e-05 -9.2602683e-05 -7.8860864e-05 -7.7091985e-05 -11.922861 0 29800 -11.922861 -11.922861 4.1431536e-06 5.9729556e-06 8.7408378e-06 -2.2843326e-06 -11.922861 0 29900 -11.922861 -11.922861 -6.4761206e-08 -1.0033442e-07 6.4573485e-09 -1.0040655e-07 -11.922861 0 29921 -11.922861 -11.922861 -4.2872601e-07 -7.4096914e-07 -4.9667749e-07 -4.8531397e-08 -11.922861 0 Loop time of 1.57305 on 1 procs for 819 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 = -11.9221797515 -11.9228609159 -11.9228609159 Force two-norm initial, final = 0.109089 4.11095e-10 Force max component initial, final = 0.0967553 3.32524e-10 Final line search alpha, max atom move = 1 3.32524e-10 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 80.89 Neigh | 0.029018 | 0.029018 | 0.029018 | 0.0 | 1.84 Comm | 0.053195 | 0.053195 | 0.053195 | 0.0 | 3.38 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.2174 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 Neighbor list builds = 18 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 : 29921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29921 -11.927405 -11.927405 -51.038823 -72.637561 55.401621 -135.88053 -11.927405 0 30000 -11.927676 -11.927676 -0.32625425 -4.2252087 1.9559605 1.2904855 -11.927676 0 30100 -11.927677 -11.927677 -0.0034610086 -0.0051275503 -0.14102619 0.13577071 -11.927677 0 30200 -11.927677 -11.927677 0.00069982372 0.00045468275 0.00084009828 0.00080469012 -11.927677 0 30276 -11.927677 -11.927677 1.9438495e-07 2.3180742e-07 -4.0679677e-07 7.5814419e-07 -11.927677 0 Loop time of 0.720012 on 1 procs for 355 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9274045816 -11.92767675 -11.92767675 Force two-norm initial, final = 0.0776937 1.49905e-08 Force max component initial, final = 0.0609765 4.07397e-09 Final line search alpha, max atom move = 0.5 2.03699e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62213 | 0.62213 | 0.62213 | 0.0 | 86.41 Neigh | 0.013716 | 0.013716 | 0.013716 | 0.0 | 1.90 Comm | 0.021844 | 0.021844 | 0.021844 | 0.0 | 3.03 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.05 Other | | 0.06191 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 11 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 : 30276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30276 -11.929169 -11.929169 -16.274497 -75.392243 70.217386 -43.648634 -11.929169 0 30300 -11.929203 -11.929203 2.0780186 1.0921853 3.1344897 2.0073807 -11.929203 0 30400 -11.929204 -11.929204 -0.066971629 -0.067222463 -0.081803 -0.051889424 -11.929204 0 30500 -11.929204 -11.929204 -0.00010660084 -0.00027336892 -0.00053274582 0.00048631222 -11.929204 0 30600 -11.929204 -11.929204 -1.8405546e-06 -4.44956e-06 -2.8839423e-07 -7.8370969e-07 -11.929204 0 30631 -11.929204 -11.929204 -9.5098961e-09 1.9631062e-07 -6.5894227e-07 4.3410196e-07 -11.929204 0 Loop time of 0.556155 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9291688748 -11.9292043217 -11.9292043217 Force two-norm initial, final = 0.0508643 1.22051e-09 Force max component initial, final = 0.0338237 2.9552e-10 Final line search alpha, max atom move = 0.5 1.4776e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47106 | 0.47106 | 0.47106 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 3.92 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.07 Other | | 0.06283 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30631 -11.928715 -11.928715 5.3460818 1.0033942 0.81315802 14.221693 -11.928715 0 30700 -11.928718 -11.928718 -0.1798179 -0.29989024 0.1539668 -0.39353027 -11.928718 0 30800 -11.928718 -11.928718 3.8763635e-05 0.00016617724 0.00012834197 -0.0001782283 -11.928718 0 30900 -11.928718 -11.928718 1.2432357e-06 2.4309113e-05 -7.3936272e-06 -1.3185778e-05 -11.928718 0 31000 -11.928718 -11.928718 -9.569639e-08 -1.0716476e-07 -3.3739376e-07 1.5746934e-07 -11.928718 0 31081 -11.928718 -11.928718 1.1235011e-08 1.8348591e-07 -8.5544928e-08 -6.4235947e-08 -11.928718 0 Loop time of 0.767669 on 1 procs for 450 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 = -11.9287148752 -11.9287176501 -11.9287176501 Force two-norm initial, final = 0.00694401 9.59171e-11 Force max component initial, final = 0.00637988 8.23145e-11 Final line search alpha, max atom move = 1 8.23145e-11 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64593 | 0.64593 | 0.64593 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 3.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.09388 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31081 -11.927242 -11.927242 16.118837 -72.396728 77.796467 42.956773 -11.927242 0 31100 -11.927273 -11.927273 -1.8148493 -2.6970686 3.4606055 -6.2080849 -11.927273 0 31200 -11.927276 -11.927276 -0.017628617 -0.049013188 -0.034003958 0.030131295 -11.927276 0 31300 -11.927276 -11.927276 0.0095255526 0.0052086643 0.0015016069 0.021866387 -11.927276 0 31400 -11.927276 -11.927276 0.00034150728 0.00045486262 0.00059311197 -2.3452765e-05 -11.927276 0 31500 -11.927276 -11.927276 2.9991608e-06 -1.0198096e-05 9.9769992e-06 9.2185795e-06 -11.927276 0 31597 -11.927276 -11.927276 3.2984253e-07 8.6527745e-07 -6.7021995e-08 1.9127214e-07 -11.927276 0 Loop time of 0.891694 on 1 procs for 516 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.927242208 -11.9272757083 -11.9272757083 Force two-norm initial, final = 0.0520543 4.07109e-10 Force max component initial, final = 0.0349005 3.88311e-10 Final line search alpha, max atom move = 1 3.88311e-10 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7713 | 0.7713 | 0.7713 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030482 | 0.030482 | 0.030482 | 0.0 | 3.42 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.08928 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31597 -11.923881 -11.923881 37.525065 -64.267357 78.101083 98.741469 -11.923881 0 31600 -11.923908 -11.923908 32.586387 -5.4674664 9.4706603 93.755967 -11.923908 0 31700 -11.924014 -11.924014 -5.406421 -7.710203 -2.6056187 -5.9034413 -11.924014 0 31800 -11.924015 -11.924015 -0.041059624 -0.048174695 -0.037917065 -0.037087113 -11.924015 0 31900 -11.924015 -11.924015 -0.0017080903 -0.0020157969 -0.00096122308 -0.0021472509 -11.924015 0 32000 -11.924015 -11.924015 5.3813138e-06 2.0594942e-05 -6.2980965e-06 1.8470957e-06 -11.924015 0 32100 -11.924015 -11.924015 -4.9666791e-06 7.3757253e-06 -1.6243409e-05 -6.0323534e-06 -11.924015 0 32200 -11.924015 -11.924015 -1.2200549e-06 -6.2660746e-07 -1.8004267e-06 -1.2331304e-06 -11.924015 0 32300 -11.924015 -11.924015 7.4182873e-09 8.2412877e-09 -7.9941956e-09 2.200777e-08 -11.924015 0 32353 -11.924015 -11.924015 -5.1873862e-09 -5.2499615e-09 2.7756872e-10 -1.0589766e-08 -11.924015 0 Loop time of 1.59097 on 1 procs for 756 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9238813388 -11.924014515 -11.924014515 Force two-norm initial, final = 0.0660718 5.41349e-12 Force max component initial, final = 0.0442999 4.75081e-12 Final line search alpha, max atom move = 1 4.75081e-12 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066897 | 0.066897 | 0.066897 | 0.0 | 4.20 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.1784 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 32353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32353 -11.919785 -11.919785 49.542306 -51.082494 72.733135 126.97628 -11.919785 0 32400 -11.919979 -11.919979 -5.9327476 -4.8978127 -10.119643 -2.7807868 -11.919979 0 32500 -11.919988 -11.919988 0.23066333 0.18468946 0.71882634 -0.2115258 -11.919988 0 32600 -11.919988 -11.919988 0.14621467 -0.21904287 0.64510858 0.012578305 -11.919988 0 32700 -11.919988 -11.919988 -0.11823546 -0.014272309 -0.27149779 -0.068936275 -11.919988 0 32800 -11.919988 -11.919988 0.0078938348 0.025813856 -0.0031219209 0.00098956889 -11.919988 0 32900 -11.919988 -11.919988 0.0012146794 0.00047829187 0.001211101 0.0019546454 -11.919988 0 33000 -11.919988 -11.919988 -0.00034703883 -0.00041216673 -0.00099648869 0.00036753894 -11.919988 0 33060 -11.919988 -11.919988 -3.4328866e-07 -1.1079021e-06 -1.7934985e-07 2.5738599e-07 -11.919988 0 Loop time of 1.74656 on 1 procs for 707 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9197849268 -11.9199879893 -11.9199879893 Force two-norm initial, final = 0.0733354 1.44269e-08 Force max component initial, final = 0.0569771 3.07863e-09 Final line search alpha, max atom move = 0.5 1.53931e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097467 | 0.097467 | 0.097467 | 0.0 | 5.58 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.04 Other | | 0.1497 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 33060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33060 -11.915784 -11.915784 50.185183 -41.76939 62.550489 129.77445 -11.915784 0 33100 -11.915979 -11.915979 -10.464076 -11.433589 -14.425798 -5.5328402 -11.915979 0 33200 -11.915986 -11.915986 0.081448182 0.079288107 0.070298967 0.094757473 -11.915986 0 33300 -11.915986 -11.915986 0.00010377555 -0.00015780497 0.00022475361 0.00024437801 -11.915986 0 33400 -11.915986 -11.915986 -2.2395703e-06 -2.4861464e-06 -7.2184731e-07 -3.5107173e-06 -11.915986 0 33415 -11.915986 -11.915986 -2.3365273e-09 2.2445113e-07 -3.9327122e-07 1.618105e-07 -11.915986 0 Loop time of 0.785719 on 1 procs for 355 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9157837455 -11.9159864589 -11.9159864589 Force two-norm initial, final = 0.0712275 2.05762e-09 Force max component initial, final = 0.0582461 4.20243e-10 Final line search alpha, max atom move = 0.5 2.10122e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67471 | 0.67471 | 0.67471 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 2.54 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.05 Other | | 0.09055 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33415 -11.91235 -11.91235 41.181923 -32.934186 47.550483 108.92947 -11.91235 0 33500 -11.912499 -11.912499 0.69778777 3.0704693 -1.0132007 0.036094745 -11.912499 0 33600 -11.9125 -11.9125 -0.0037505308 0.0018456691 -0.0091168083 -0.0039804533 -11.9125 0 33700 -11.9125 -11.9125 0.0028537297 0.0014899737 0.0070279486 4.326689e-05 -11.9125 0 33778 -11.9125 -11.9125 -7.8659229e-08 -4.792707e-07 -7.420905e-08 3.1750206e-07 -11.9125 0 Loop time of 0.836874 on 1 procs for 363 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9123495037 -11.9124995711 -11.9124995711 Force two-norm initial, final = 0.0589083 3.20423e-08 Force max component initial, final = 0.0489019 7.63817e-09 Final line search alpha, max atom move = 0.5 3.81908e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72279 | 0.72279 | 0.72279 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.05 Other | | 0.09187 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 33778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33778 -11.909729 -11.909729 32.689737 -22.721785 35.944148 84.846849 -11.909729 0 33800 -11.909811 -11.909811 -5.2356828 -0.933705 -3.0377572 -11.735586 -11.909811 0 33900 -11.909818 -11.909818 0.47261962 1.2821867 -0.070335805 0.20600794 -11.909818 0 34000 -11.909818 -11.909818 0.090483141 0.2263806 -0.013317972 0.058386794 -11.909818 0 34100 -11.909818 -11.909818 0.0031619837 0.0068241303 -7.494208e-05 0.002736763 -11.909818 0 34200 -11.909818 -11.909818 0.0015661301 -0.00023305744 0.0011861234 0.0037453244 -11.909818 0 34291 -11.909818 -11.909818 -2.4980935e-05 -8.2885732e-05 2.5855232e-06 5.3574027e-06 -11.909818 0 Loop time of 1.36799 on 1 procs for 513 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 = -11.9097287547 -11.9098184779 -11.9098184779 Force two-norm initial, final = 0.0453126 4.07971e-08 Force max component initial, final = 0.0380979 3.72255e-08 Final line search alpha, max atom move = 1 3.72255e-08 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047882 | 0.047882 | 0.047882 | 0.0 | 3.50 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.04 Other | | 0.168 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 34291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34291 -11.908073 -11.908073 20.553606 -13.294067 21.124412 53.830474 -11.908073 0 34300 -11.908102 -11.908102 -14.193809 -0.7600066 -8.265313 -33.556106 -11.908102 0 34400 -11.90811 -11.90811 0.058259016 -0.074902542 0.29761283 -0.047933241 -11.90811 0 34500 -11.90811 -11.90811 0.0004058953 -0.0027723232 -0.00049714089 0.00448715 -11.90811 0 34600 -11.90811 -11.90811 -4.8778337e-05 0.00010110416 -0.00014772183 -9.9717344e-05 -11.90811 0 34646 -11.90811 -11.90811 -3.5834322e-09 -1.0397681e-07 2.5717592e-08 6.7508922e-08 -11.90811 0 Loop time of 1.13853 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9080730259 -11.9081097322 -11.9081097322 Force two-norm initial, final = 0.0283867 1.42095e-09 Force max component initial, final = 0.0241748 2.90656e-10 Final line search alpha, max atom move = 0.5 1.45328e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96736 | 0.96736 | 0.96736 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078303 | 0.078303 | 0.078303 | 0.0 | 6.88 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.03 Other | | 0.09235 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 34646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34646 -11.907436 -11.907436 7.4757425 -6.1592583 7.8867274 20.699758 -11.907436 0 34700 -11.907442 -11.907442 -0.47269747 0.40938012 -1.9759201 0.14844753 -11.907442 0 34800 -11.907442 -11.907442 0.09108391 0.035458063 0.11823475 0.11955892 -11.907442 0 34900 -11.907442 -11.907442 0.003388881 0.0061612699 -0.0041473935 0.0081527667 -11.907442 0 35000 -11.907442 -11.907442 -5.7481874e-07 -0.00058261415 0.00022693227 0.00035395742 -11.907442 0 35100 -11.907442 -11.907442 0.00017262609 0.00037427008 -5.1411514e-07 0.00014412231 -11.907442 0 35200 -11.907442 -11.907442 -6.6009552e-05 3.5256339e-05 -7.2199144e-05 -0.00016108585 -11.907442 0 35300 -11.907442 -11.907442 -6.5623697e-06 -1.0791668e-05 -7.3117953e-06 -1.5836461e-06 -11.907442 0 35400 -11.907442 -11.907442 -3.3870488e-07 5.6862838e-07 1.844938e-07 -1.7692368e-06 -11.907442 0 35500 -11.907442 -11.907442 1.9937305e-08 -1.6029536e-08 -1.0800561e-07 1.8384706e-07 -11.907442 0 35600 -11.907442 -11.907442 2.072481e-09 1.2849932e-08 9.3259984e-09 -1.5958487e-08 -11.907442 0 35633 -11.907442 -11.907442 -1.4301017e-08 -4.0363254e-08 -4.0131911e-08 3.7592112e-08 -11.907442 0 Loop time of 2.74344 on 1 procs for 987 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 = -11.9074359775 -11.9074416424 -11.9074416424 Force two-norm initial, final = 0.0110173 3.10783e-11 Force max component initial, final = 0.00929705 1.81296e-11 Final line search alpha, max atom move = 1 1.81296e-11 Iterations, force evaluations = 987 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.356 | 2.356 | 2.356 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076376 | 0.076376 | 0.076376 | 0.0 | 2.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.04 Other | | 0.3097 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35633 -11.907837 -11.907837 -4.8028707 2.1178152 -4.6108499 -11.915577 -11.907837 0 35700 -11.907839 -11.907839 -0.16255913 -0.15164185 -0.32001217 -0.016023368 -11.907839 0 35800 -11.907839 -11.907839 -9.2769693e-05 0.00019325056 0.0031518531 -0.0036234127 -11.907839 0 35900 -11.907839 -11.907839 1.0195993e-05 -5.0135795e-05 1.9711573e-05 6.10122e-05 -11.907839 0 35989 -11.907839 -11.907839 -9.8017745e-10 -4.9250603e-09 -3.1606447e-09 5.1451726e-09 -11.907839 0 Loop time of 0.838459 on 1 procs for 356 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9078373521 -11.9078391202 -11.9078391202 Force two-norm initial, final = 0.00618045 5.18958e-10 Force max component initial, final = 0.00535194 1.65319e-10 Final line search alpha, max atom move = 0.5 8.26595e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74519 | 0.74519 | 0.74519 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 2.52 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.05 Other | | 0.07163 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35989 -11.909261 -11.909261 -16.820464 10.338236 -16.877377 -43.922251 -11.909261 0 36000 -11.909281 -11.909281 -0.16585569 -1.1668301 -0.32127961 0.99054269 -11.909281 0 36100 -11.909285 -11.909285 -0.092431439 0.13539698 -0.47911188 0.066420579 -11.909285 0 36200 -11.909285 -11.909285 -0.10126003 -0.20597783 0.046849672 -0.14465192 -11.909285 0 36270 -11.909285 -11.909285 0.0060218172 -0.00048202143 0.0087429266 0.0098045464 -11.909285 0 Loop time of 0.87786 on 1 procs for 281 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092605615 -11.9092853397 -11.9092853397 Force two-norm initial, final = 0.0230012 7.35779e-06 Force max component initial, final = 0.0197274 4.40371e-06 Final line search alpha, max atom move = 1 4.40371e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79622 | 0.79622 | 0.79622 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 3.65 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Other | | 0.04921 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 36270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36270 -11.911664 -11.911664 -26.812111 20.719055 -28.831121 -72.324267 -11.911664 0 36300 -11.91173 -11.91173 -3.7364685 -4.0581803 -5.2264791 -1.9247462 -11.91173 0 36400 -11.911734 -11.911734 -0.52209306 -0.7019575 -0.50954814 -0.35477353 -11.911734 0 36500 -11.911734 -11.911734 0.11616689 0.092651915 0.067175622 0.18867315 -11.911734 0 36600 -11.911734 -11.911734 -0.0021614786 0.002839571 -0.0030254414 -0.0062985656 -11.911734 0 36700 -11.911734 -11.911734 2.4948784e-05 -6.4059593e-05 1.8690685e-05 0.00012021526 -11.911734 0 36800 -11.911734 -11.911734 2.1527255e-07 -2.1816938e-07 2.6123871e-07 6.0274831e-07 -11.911734 0 36814 -11.911734 -11.911734 -1.4495058e-08 2.219746e-07 -1.2859972e-07 -1.3686005e-07 -11.911734 0 Loop time of 1.72045 on 1 procs for 544 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 = -11.9116639399 -11.9117335492 -11.9117335492 Force two-norm initial, final = 0.0384578 1.85726e-10 Force max component initial, final = 0.0324812 9.96706e-11 Final line search alpha, max atom move = 1 9.96706e-11 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 2.52 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.03 Other | | 0.1713 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 36814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36814 -11.914924 -11.914924 -36.121411 27.695995 -40.248891 -95.811336 -11.914924 0 36900 -11.91505 -11.91505 -0.2945482 1.3837229 0.58604007 -2.8534075 -11.91505 0 37000 -11.91505 -11.91505 0.024456096 0.021409057 0.025591794 0.026367436 -11.91505 0 37100 -11.91505 -11.91505 1.833021e-06 -0.00012719985 3.8152189e-05 9.4546728e-05 -11.91505 0 37169 -11.91505 -11.91505 -2.3236678e-08 5.6106503e-08 -2.2173439e-07 9.5917851e-08 -11.91505 0 Loop time of 1.11544 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9149235364 -11.9150498215 -11.9150498215 Force two-norm initial, final = 0.0513622 7.31577e-09 Force max component initial, final = 0.0430234 1.49515e-09 Final line search alpha, max atom move = 0.5 7.47575e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045531 | 0.045531 | 0.045531 | 0.0 | 4.08 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.03 Other | | 0.06568 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 37169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37169 -11.918805 -11.918805 -42.287363 36.761381 -51.528414 -112.09506 -11.918805 0 37200 -11.918971 -11.918971 2.7935645 2.2407687 3.247318 2.8926068 -11.918971 0 37300 -11.918981 -11.918981 0.59515546 0.64784828 0.94331855 0.19429954 -11.918981 0 37400 -11.918981 -11.918981 0.099867139 0.0485569 0.15134482 0.099699698 -11.918981 0 37500 -11.918981 -11.918981 0.019866079 0.061038918 0.020960467 -0.022401147 -11.918981 0 37600 -11.918981 -11.918981 0.0062242147 0.010274072 0.023710782 -0.01531221 -11.918981 0 37700 -11.918981 -11.918981 0.0086506321 0.0089809951 0.0044677083 0.012503193 -11.918981 0 37800 -11.918981 -11.918981 0.00090668997 -0.0052085129 0.00096532921 0.0069632536 -11.918981 0 37888 -11.918981 -11.918981 -0.00077696435 -0.0022548861 0.00058719828 -0.00066320527 -11.918981 0 Loop time of 2.28817 on 1 procs for 719 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 = -11.9188046303 -11.918981305 -11.918981305 Force two-norm initial, final = 0.0613524 1.11903e-06 Force max component initial, final = 0.050326 1.01201e-06 Final line search alpha, max atom move = 1 1.01201e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9415 | 1.9415 | 1.9415 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084544 | 0.084544 | 0.084544 | 0.0 | 3.69 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.04 Other | | 0.2611 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 37888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37888 -11.922905 -11.922905 -45.534289 45.61335 -61.938335 -120.27788 -11.922905 0 37900 -11.923065 -11.923065 6.3376644 6.2020255 10.966603 1.8443644 -11.923065 0 38000 -11.923102 -11.923102 1.3275074 2.4612247 0.37440458 1.1468929 -11.923102 0 38100 -11.923102 -11.923102 -0.10797709 -0.62148663 0.18891693 0.10863844 -11.923102 0 38200 -11.923102 -11.923102 -0.10924358 0.063138737 -0.1424871 -0.24838237 -11.923102 0 38300 -11.923102 -11.923102 -0.024791675 -0.013991848 -0.018749834 -0.041633342 -11.923102 0 38400 -11.923102 -11.923102 -0.00076291274 -0.0034044641 -0.0041284727 0.0052441986 -11.923102 0 38500 -11.923102 -11.923102 0.0014267674 0.0015794835 0.0014030963 0.0012977226 -11.923102 0 38513 -11.923102 -11.923102 -0.001102468 -0.0013748893 -0.0012109432 -0.00072157149 -11.923102 0 Loop time of 1.96413 on 1 procs for 625 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 = -11.9229050894 -11.9231022201 -11.9231022201 Force two-norm initial, final = 0.0675996 8.91277e-07 Force max component initial, final = 0.053988 6.16885e-07 Final line search alpha, max atom move = 1 6.16885e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067 | 0.067 | 0.067 | 0.0 | 3.41 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.03 Other | | 0.1726 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 38513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38513 -11.926552 -11.926552 -38.599772 55.948515 -70.4079 -101.33993 -11.926552 0 38600 -11.926702 -11.926702 4.5778812 2.2342809 2.7290965 8.7702663 -11.926702 0 38700 -11.926704 -11.926704 0.6010311 -0.046567177 -0.075788123 1.9254486 -11.926704 0 38800 -11.926704 -11.926704 0.099588609 -0.13186646 -0.089360014 0.51999231 -11.926704 0 38900 -11.926704 -11.926704 0.011121837 -0.029185365 -0.011716139 0.074267014 -11.926704 0 39000 -11.926704 -11.926704 0.02887846 0.017243644 0.019032196 0.05035954 -11.926704 0 39100 -11.926704 -11.926704 0.011561449 0.011592519 0.018429785 0.0046620433 -11.926704 0 39200 -11.926704 -11.926704 0.00037871492 0.0014312673 0.0077244319 -0.0080195544 -11.926704 0 39300 -11.926704 -11.926704 3.5550338e-05 -0.00062274965 0.00095495221 -0.00022555155 -11.926704 0 39400 -11.926704 -11.926704 0.00031824551 1.1417895e-05 0.00019734044 0.0007459782 -11.926704 0 39500 -11.926704 -11.926704 6.0510707e-06 0.00018789021 -0.00014775989 -2.1977113e-05 -11.926704 0 39571 -11.926704 -11.926704 -6.709731e-08 -1.7003174e-07 2.2109365e-07 -2.5235384e-07 -11.926704 0 Loop time of 2.90522 on 1 procs for 1058 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9265524821 -11.9267036925 -11.9267036925 Force two-norm initial, final = 0.0636613 9.12459e-09 Force max component initial, final = 0.0454771 1.7762e-09 Final line search alpha, max atom move = 0.5 8.881e-10 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4464 | 2.4464 | 2.4464 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075254 | 0.075254 | 0.075254 | 0.0 | 2.59 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.3822 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 39571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39571 -11.928748 -11.928748 -22.399829 67.220433 -74.73624 -59.683682 -11.928748 0 39600 -11.928803 -11.928803 0.40693838 5.0986873 -3.2836001 -0.59427203 -11.928803 0 39700 -11.928806 -11.928806 0.082117606 -0.25563832 -0.037283351 0.53927448 -11.928806 0 39800 -11.928806 -11.928806 0.00041607485 0.0007087264 0.00020603549 0.00033346265 -11.928806 0 39900 -11.928806 -11.928806 -9.5391119e-07 -1.7198501e-06 4.6017288e-07 -1.6020563e-06 -11.928806 0 39977 -11.928806 -11.928806 7.7029303e-08 1.5637398e-07 2.1352739e-08 5.3361189e-08 -11.928806 0 Loop time of 1.22725 on 1 procs for 406 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9287477127 -11.9288059635 -11.9288059635 Force two-norm initial, final = 0.0536298 2.35256e-10 Force max component initial, final = 0.0335321 7.0134e-11 Final line search alpha, max atom move = 0.5 3.5067e-11 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040086 | 0.040086 | 0.040086 | 0.0 | 3.27 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.0766 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39977 -11.92834 -11.92834 5.1221423 75.413133 -73.529415 13.482708 -11.92834 0 40000 -11.928351 -11.928351 0.81236976 0.87282583 0.46084318 1.1034402 -11.928351 0 40100 -11.928351 -11.928351 0.026516428 0.025641791 0.039650011 0.014257482 -11.928351 0 40200 -11.928351 -11.928351 -5.8921402e-05 -0.00020394015 0.00013138365 -0.00010420771 -11.928351 0 40253 -11.928351 -11.928351 -5.6876974e-06 4.3955505e-05 -3.9475344e-05 -2.1543252e-05 -11.928351 0 Loop time of 0.864462 on 1 procs for 276 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9283398687 -11.9283512883 -11.9283512883 Force two-norm initial, final = 0.0477051 3.72115e-08 Force max component initial, final = 0.0338322 1.97147e-08 Final line search alpha, max atom move = 1 1.97147e-08 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68106 | 0.68106 | 0.68106 | 0.0 | 78.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048816 | 0.048816 | 0.048816 | 0.0 | 5.65 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.03 Other | | 0.1342 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 40253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40253 -11.924489 -11.924489 42.207281 78.660663 -65.340893 113.30207 -11.924489 0 40300 -11.924657 -11.924657 5.8388422 5.1604704 9.7399586 2.6160977 -11.924657 0 40400 -11.924661 -11.924661 1.6050143 2.1848358 0.15539731 2.4748098 -11.924661 0 40500 -11.924662 -11.924662 -0.1107813 0.50910465 -0.59360293 -0.24784563 -11.924662 0 40600 -11.924662 -11.924662 0.052392888 0.24448171 -0.01059762 -0.07670543 -11.924662 0 40700 -11.924662 -11.924662 -0.0046974113 -0.0050041051 -0.0041986465 -0.0048894821 -11.924662 0 40800 -11.924662 -11.924662 -7.7834023e-05 -7.6039128e-05 -3.4959974e-06 -0.00015396694 -11.924662 0 40900 -11.924662 -11.924662 3.0980206e-06 1.5448621e-05 1.8102604e-06 -7.9648197e-06 -11.924662 0 40959 -11.924662 -11.924662 -2.9683512e-09 -1.5649719e-07 1.1411877e-07 3.3473366e-08 -11.924662 0 Loop time of 1.79719 on 1 procs for 706 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9244890882 -11.9246618755 -11.9246618755 Force two-norm initial, final = 0.0717073 5.36455e-10 Force max component initial, final = 0.0508313 1.04688e-10 Final line search alpha, max atom move = 0.5 5.23441e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041877 | 0.041877 | 0.041877 | 0.0 | 2.33 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.013476 | 0.013476 | 0.013476 | 0.0 | 0.75 Other | | 0.2288 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 40959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40959 -11.917281 -11.917281 80.454031 73.179899 -52.022756 220.20495 -11.917281 0 41000 -11.917856 -11.917856 3.3102344 3.5583662 3.1091273 3.2632097 -11.917856 0 41100 -11.917872 -11.917872 -0.22878311 -1.0770908 0.30345475 0.087286748 -11.917872 0 41200 -11.917872 -11.917872 -0.04410975 -0.1234251 0.010857352 -0.019761506 -11.917872 0 41244 -11.917872 -11.917872 -0.010956649 -0.027300316 0.0046659311 -0.010235563 -11.917872 0 Loop time of 0.866778 on 1 procs for 285 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9172813621 -11.9178724373 -11.9178724373 Force two-norm initial, final = 0.114358 1.41516e-05 Force max component initial, final = 0.0988104 1.22537e-05 Final line search alpha, max atom move = 1 1.22537e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74521 | 0.74521 | 0.74521 | 0.0 | 85.98 Neigh | 0.0091529 | 0.0091529 | 0.0091529 | 0.0 | 1.06 Comm | 0.059576 | 0.059576 | 0.059576 | 0.0 | 6.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.04 Other | | 0.05245 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 7 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 : 41244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41244 -11.907793 -11.907793 110.91265 59.483627 -37.01499 310.2693 -11.907793 0 41300 -11.908862 -11.908862 -1.2203871 -2.5754692 -0.7389256 -0.34676656 -11.908862 0 41400 -11.908881 -11.908881 0.37995677 0.41169139 0.30187079 0.42630814 -11.908881 0 41500 -11.908881 -11.908881 0.024376979 0.029251139 0.01701166 0.026868138 -11.908881 0 41600 -11.908881 -11.908881 0.013095987 0.013128206 0.011395118 0.014764637 -11.908881 0 41700 -11.908881 -11.908881 -0.00087936659 -0.0012929908 -0.00092403132 -0.00042107762 -11.908881 0 41800 -11.908881 -11.908881 1.5833342e-07 1.5453321e-07 1.3206924e-07 1.883978e-07 -11.908881 0 41900 -11.908881 -11.908881 -3.2466255e-09 -7.1517233e-10 -2.941488e-09 -6.0832162e-09 -11.908881 0 41933 -11.908881 -11.908881 2.1020411e-10 3.465851e-11 1.3629239e-10 4.5966143e-10 -11.908881 0 Loop time of 1.90161 on 1 procs for 689 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9077930536 -11.9088812585 -11.9088812585 Force two-norm initial, final = 0.153706 2.55238e-13 Force max component initial, final = 0.139274 2.06307e-13 Final line search alpha, max atom move = 1 2.06307e-13 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6414 | 1.6414 | 1.6414 | 0.0 | 86.31 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.78 Comm | 0.057828 | 0.057828 | 0.057828 | 0.0 | 3.04 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.04 Other | | 0.1867 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 4 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 : 41933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41933 -11.897436 -11.897436 126.02552 41.340575 -24.048386 360.78438 -11.897436 0 42000 -11.898829 -11.898829 -12.494423 -30.855805 -4.9587271 -1.6687358 -11.898829 0 42100 -11.898847 -11.898847 -0.13503794 -0.049595005 -0.12597099 -0.22954782 -11.898847 0 42200 -11.898847 -11.898847 -0.0032552912 -0.00021504985 -0.005141083 -0.0044097408 -11.898847 0 42300 -11.898847 -11.898847 -0.00029040758 -0.00037208105 -0.00020565856 -0.00029348312 -11.898847 0 42400 -11.898847 -11.898847 -0.0001205796 -8.6129423e-05 -0.00016311387 -0.00011249552 -11.898847 0 42500 -11.898847 -11.898847 -8.0006075e-06 4.6840068e-05 -6.6793298e-05 -4.048592e-06 -11.898847 0 42600 -11.898847 -11.898847 5.7754833e-07 1.937018e-06 -8.8732497e-07 6.8295194e-07 -11.898847 0 42700 -11.898847 -11.898847 -1.1583199e-06 -4.8807551e-07 2.8620489e-07 -3.2730892e-06 -11.898847 0 42800 -11.898847 -11.898847 1.9218869e-10 -2.7310514e-10 3.7962043e-10 4.7005078e-10 -11.898847 0 42854 -11.898847 -11.898847 7.9222303e-10 1.7120225e-09 8.5846439e-10 -1.9381779e-10 -11.898847 0 Loop time of 3.18259 on 1 procs for 921 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 = -11.8974358297 -11.8988468264 -11.8988468264 Force two-norm initial, final = 0.176111 1.15644e-12 Force max component initial, final = 0.162032 7.6942e-13 Final line search alpha, max atom move = 1 7.6942e-13 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.64 | 2.64 | 2.64 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 4.18 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.4081 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42854 -11.887253 -11.887253 130.3836 25.529672 -14.013588 379.63472 -11.887253 0 42900 -11.888699 -11.888699 4.0046672 2.7028104 8.9196852 0.39150593 -11.888699 0 43000 -11.888753 -11.888753 0.65439612 0.96128901 0.070516382 0.93138295 -11.888753 0 43100 -11.888753 -11.888753 0.35255884 0.38683994 0.44367704 0.22715953 -11.888753 0 43200 -11.888753 -11.888753 0.17520037 0.2588429 0.25801509 0.0087431088 -11.888753 0 43300 -11.888753 -11.888753 0.001663482 0.0016188081 -0.00070550526 0.0040771432 -11.888753 0 43400 -11.888753 -11.888753 -1.178344e-05 -7.0100543e-05 -0.00036546919 0.00040021941 -11.888753 0 43440 -11.888753 -11.888753 0.00052732085 0.00017015761 0.00057288691 0.00083891803 -11.888753 0 Loop time of 1.25124 on 1 procs for 586 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 = -11.8872532017 -11.8887534989 -11.8887534989 Force two-norm initial, final = 0.183944 4.9663e-07 Force max component initial, final = 0.170599 3.7696e-07 Final line search alpha, max atom move = 1 3.7696e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 85.33 Neigh | 0.013813 | 0.013813 | 0.013813 | 0.0 | 1.10 Comm | 0.038833 | 0.038833 | 0.038833 | 0.0 | 3.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.13 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 10 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 : 43440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43440 -11.877845 -11.877845 122.00336 7.2173437 -7.8107673 366.6035 -11.877845 0 43500 -11.879205 -11.879205 3.1121158 4.5715021 3.2906249 1.4742204 -11.879205 0 43600 -11.879226 -11.879226 0.21454903 1.0922514 -0.75510849 0.30650415 -11.879226 0 43700 -11.879227 -11.879227 0.069963679 0.2032072 -0.23328336 0.2399672 -11.879227 0 43800 -11.879227 -11.879227 -0.013580797 0.085849021 -0.0091035496 -0.11748786 -11.879227 0 43900 -11.879227 -11.879227 -0.00012694392 -0.00050876551 0.0011849671 -0.0010570333 -11.879227 0 43938 -11.879227 -11.879227 -0.00039513914 -0.00094292361 -0.00019540172 -4.7092096e-05 -11.879227 0 Loop time of 1.48043 on 1 procs for 498 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 = -11.8778446344 -11.8792266938 -11.8792266938 Force two-norm initial, final = 0.17709 4.43615e-07 Force max component initial, final = 0.164849 4.24318e-07 Final line search alpha, max atom move = 1 4.24318e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 82.49 Neigh | 0.045886 | 0.045886 | 0.045886 | 0.0 | 3.10 Comm | 0.045894 | 0.045894 | 0.045894 | 0.0 | 3.10 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.04 Other | | 0.1668 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 15 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 : 43938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43938 -11.869426 -11.869426 112.32269 -0.76049946 -3.5865541 341.31513 -11.869426 0 44000 -11.87058 -11.87058 -0.57442851 -32.772574 13.353878 17.695411 -11.87058 0 44100 -11.870608 -11.870608 -0.11890828 0.24365123 0.12359742 -0.72397349 -11.870608 0 44200 -11.870608 -11.870608 -0.035532872 -0.022998676 -0.088525479 0.0049255377 -11.870608 0 44293 -11.870608 -11.870608 -2.3110906e-06 -0.00015346166 -0.00011322937 0.00025975776 -11.870608 0 Loop time of 0.857176 on 1 procs for 355 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8694256767 -11.8706079868 -11.8706079868 Force two-norm initial, final = 0.1645 5.61064e-07 Force max component initial, final = 0.153574 1.19644e-07 Final line search alpha, max atom move = 0.5 5.9822e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74447 | 0.74447 | 0.74447 | 0.0 | 86.85 Neigh | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.25 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 2.67 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.05 Other | | 0.08715 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 2 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 : 44293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44293 -11.862093 -11.862093 100.06243 -6.7231339 -1.266722 308.17715 -11.862093 0 44300 -11.862753 -11.862753 52.062351 46.214319 37.033747 72.938988 -11.862753 0 44400 -11.863044 -11.863044 -0.26000754 -0.4149378 -0.4622671 0.097182276 -11.863044 0 44500 -11.863045 -11.863045 -0.16512396 -0.098713073 -0.16664138 -0.23001741 -11.863045 0 44600 -11.863045 -11.863045 -0.00040577949 -0.00025693084 -0.00025424981 -0.00070615783 -11.863045 0 44648 -11.863045 -11.863045 3.5715701e-07 -5.7211121e-05 4.7236348e-05 1.1046244e-05 -11.863045 0 Loop time of 1.26343 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8620929301 -11.8630450458 -11.8630450458 Force two-norm initial, final = 0.148204 5.97428e-08 Force max component initial, final = 0.138748 2.57741e-08 Final line search alpha, max atom move = 0.5 1.28871e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 80.68 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 2.63 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.03 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.1845 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 9 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 : 44648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44648 -11.855843 -11.855843 85.360086 -10.563812 -0.17623292 266.8203 -11.855843 0 44700 -11.856549 -11.856549 1.0691986 3.1512891 -1.7696245 1.8259311 -11.856549 0 44800 -11.856565 -11.856565 -0.093637463 -0.052209296 -0.30187731 0.073174222 -11.856565 0 44900 -11.856566 -11.856566 -0.006123569 -0.0051018623 -0.006667917 -0.0066009277 -11.856566 0 45000 -11.856566 -11.856566 -1.0886856e-05 3.926602e-05 -1.7136923e-05 -5.4789666e-05 -11.856566 0 45003 -11.856566 -11.856566 -9.2903662e-07 -5.727384e-07 2.8875802e-06 -5.1019516e-06 -11.856566 0 Loop time of 1.21604 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8558431026 -11.8565655573 -11.8565655573 Force two-norm initial, final = 0.128294 7.65439e-08 Force max component initial, final = 0.120196 1.84747e-08 Final line search alpha, max atom move = 0.5 9.23735e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95297 | 0.95297 | 0.95297 | 0.0 | 78.37 Neigh | 0.04235 | 0.04235 | 0.04235 | 0.0 | 3.48 Comm | 0.069174 | 0.069174 | 0.069174 | 0.0 | 5.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.151 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 9 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 : 45003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45003 -11.85061 -11.85061 70.928242 -12.874744 0.48088123 225.17859 -11.85061 0 45100 -11.851131 -11.851131 1.1662554 -0.18401349 1.8079365 1.8748432 -11.851131 0 45200 -11.851132 -11.851132 -0.0061770366 -0.19223018 0.028515417 0.14518366 -11.851132 0 45300 -11.851132 -11.851132 0.0053588263 0.0040030764 0.0080505623 0.0040228402 -11.851132 0 45358 -11.851132 -11.851132 -2.6222924e-05 -6.8080405e-05 9.3999264e-05 -0.00010458763 -11.851132 0 Loop time of 1.1953 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8506102965 -11.85113177 -11.85113177 Force two-norm initial, final = 0.108285 6.41532e-07 Force max component initial, final = 0.101488 1.5655e-07 Final line search alpha, max atom move = 0.5 7.82749e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99686 | 0.99686 | 0.99686 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 4.35 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.04 Other | | 0.1458 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45358 -11.846338 -11.846338 57.099517 -13.622518 0.22056369 184.70051 -11.846338 0 45400 -11.846681 -11.846681 1.4326272 -6.0275248 12.021895 -1.6964885 -11.846681 0 45500 -11.846693 -11.846693 -0.13883255 -0.95842275 0.68483207 -0.14290697 -11.846693 0 45600 -11.846693 -11.846693 0.017225686 0.09437543 -0.0073323893 -0.035365982 -11.846693 0 45700 -11.846693 -11.846693 0.0061937028 -0.0031176986 0.0057724577 0.015926349 -11.846693 0 45800 -11.846693 -11.846693 3.3810598e-05 -5.1177442e-05 -2.2195214e-06 0.00015482876 -11.846693 0 45900 -11.846693 -11.846693 6.1691472e-06 5.8204774e-06 6.3487428e-06 6.3382214e-06 -11.846693 0 46000 -11.846693 -11.846693 1.8345671e-09 1.9335054e-08 8.6124199e-09 -2.2443773e-08 -11.846693 0 46041 -11.846693 -11.846693 8.1082473e-09 1.3219316e-08 1.8343598e-08 -7.2381719e-09 -11.846693 0 Loop time of 2.3506 on 1 procs for 683 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 = -11.8463378074 -11.8466931622 -11.8466931622 Force two-norm initial, final = 0.0888434 1.08026e-11 Force max component initial, final = 0.0832804 8.27368e-12 Final line search alpha, max atom move = 1 8.27368e-12 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.947 | 1.947 | 1.947 | 0.0 | 82.83 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.74 Comm | 0.082065 | 0.082065 | 0.082065 | 0.0 | 3.49 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.303 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 2 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 : 46041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46041 -11.842974 -11.842974 44.831522 -12.019636 0.67118415 145.84302 -11.842974 0 46100 -11.843196 -11.843196 -0.91257764 -0.57354005 -1.2566622 -0.90753061 -11.843196 0 46200 -11.843199 -11.843199 0.13972155 -0.91286282 0.20205494 1.1299725 -11.843199 0 46300 -11.843199 -11.843199 -0.084826743 -0.16773712 -0.21447489 0.12773178 -11.843199 0 46400 -11.843199 -11.843199 -0.035768998 -0.10827498 -0.10284162 0.10380961 -11.843199 0 46500 -11.843199 -11.843199 0.011953808 0.022073101 0.023213998 -0.0094256737 -11.843199 0 46600 -11.843199 -11.843199 -0.013363194 -0.018197869 -0.020959791 -0.00093192137 -11.843199 0 46700 -11.843199 -11.843199 0.0064972628 0.0068227057 0.0087695457 0.0038995371 -11.843199 0 46751 -11.843199 -11.843199 2.7304717e-06 3.0134187e-07 2.013566e-05 -1.2245587e-05 -11.843199 0 Loop time of 2.49724 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8429742305 -11.8431988381 -11.8431988381 Force two-norm initial, final = 0.0701515 3.33805e-07 Force max component initial, final = 0.0657834 7.47929e-08 Final line search alpha, max atom move = 0.5 3.73964e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0665 | 2.0665 | 2.0665 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094074 | 0.094074 | 0.094074 | 0.0 | 3.77 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.04 Other | | 0.3355 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 46751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46751 -11.840467 -11.840467 33.50024 -8.7878134 0.54377305 108.74476 -11.840467 0 46800 -11.840591 -11.840591 -0.67893914 -0.2719694 -1.0720506 -0.69279743 -11.840591 0 46900 -11.840594 -11.840594 0.0097700862 -0.052991731 0.022718839 0.059583151 -11.840594 0 47000 -11.840594 -11.840594 0.066043154 0.047668395 0.056554472 0.093906597 -11.840594 0 47100 -11.840594 -11.840594 0.0041242077 0.0077923924 0.0028087177 0.001771513 -11.840594 0 47106 -11.840594 -11.840594 8.2661831e-06 7.029229e-05 -4.0033661e-05 -5.46008e-06 -11.840594 0 Loop time of 1.23321 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8404671175 -11.8405935659 -11.8405935659 Force two-norm initial, final = 0.0522646 1.38631e-06 Force max component initial, final = 0.0490643 3.70099e-07 Final line search alpha, max atom move = 0.5 1.8505e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065407 | 0.065407 | 0.065407 | 0.0 | 5.30 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.1641 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47106 -11.838785 -11.838785 21.479326 -7.0988116 0.60353674 70.933251 -11.838785 0 47200 -11.838842 -11.838842 1.0982712 1.4371992 -0.025150762 1.8827651 -11.838842 0 47300 -11.838842 -11.838842 0.1477683 0.18303671 0.061784379 0.19848381 -11.838842 0 47400 -11.838842 -11.838842 0.02027713 0.032569902 0.029294997 -0.0010335093 -11.838842 0 47500 -11.838842 -11.838842 -0.012424939 -0.011940963 -0.016684184 -0.0086496705 -11.838842 0 47600 -11.838842 -11.838842 -0.00072875307 -0.00025612229 -0.0011869367 -0.00074320018 -11.838842 0 47700 -11.838842 -11.838842 -0.00012538497 -0.00039620481 0.0002327986 -0.00021274871 -11.838842 0 47800 -11.838842 -11.838842 -6.7117858e-08 6.0095018e-06 -6.7388174e-06 5.2796202e-07 -11.838842 0 47900 -11.838842 -11.838842 -6.1866629e-08 -1.4139444e-07 7.6809697e-08 -1.2101515e-07 -11.838842 0 47959 -11.838842 -11.838842 -2.3468566e-08 -2.260651e-08 -1.2007131e-08 -3.5792059e-08 -11.838842 0 Loop time of 2.84309 on 1 procs for 853 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 = -11.8387851839 -11.8388417365 -11.8388417365 Force two-norm initial, final = 0.0342242 2.22955e-11 Force max component initial, final = 0.0320113 1.61526e-11 Final line search alpha, max atom move = 1 1.61526e-11 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.325 | 2.325 | 2.325 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13501 | 0.13501 | 0.13501 | 0.0 | 4.75 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.04 Other | | 0.3815 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 47959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47959 -11.837902 -11.837902 11.469419 -3.6894568 0.25234074 37.845372 -11.837902 0 48000 -11.837918 -11.837918 -0.00018645321 0.19714356 -0.14063867 -0.057064246 -11.837918 0 48100 -11.837918 -11.837918 -0.014004636 0.0041273838 -0.042820579 -0.0033207111 -11.837918 0 48200 -11.837918 -11.837918 0.012704681 0.0208288 0.005193465 0.012091777 -11.837918 0 48300 -11.837918 -11.837918 5.8352547e-05 0.0022642815 -0.0017780949 -0.00031112892 -11.837918 0 48400 -11.837918 -11.837918 -0.00033378068 -0.00033297722 -0.00016755824 -0.00050080657 -11.837918 0 48429 -11.837918 -11.837918 1.2476865e-05 2.9440861e-05 8.1387616e-06 -1.4902734e-07 -11.837918 0 Loop time of 1.60872 on 1 procs for 470 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 = -11.8379020403 -11.8379180382 -11.8379180382 Force two-norm initial, final = 0.0182201 1.43942e-08 Force max component initial, final = 0.0170817 1.32894e-08 Final line search alpha, max atom move = 1 1.32894e-08 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034469 | 0.034469 | 0.034469 | 0.0 | 2.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.04 Other | | 0.2134 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48429 -11.837804 -11.837804 1.4346564 0.90309334 -1.3047851 4.7056609 -11.837804 0 48500 -11.837804 -11.837804 -0.079444635 -0.15359584 -0.024955912 -0.059782157 -11.837804 0 48600 -11.837804 -11.837804 -0.0068497612 -0.011483061 -0.0030591637 -0.0060070591 -11.837804 0 48700 -11.837804 -11.837804 -0.0034070139 -0.0051044348 -0.0017490718 -0.0033675351 -11.837804 0 48800 -11.837804 -11.837804 0.00033721308 0.00013813784 0.0004669724 0.00040652899 -11.837804 0 48900 -11.837804 -11.837804 1.5019374e-05 2.5777826e-05 7.3580335e-06 1.1922263e-05 -11.837804 0 48968 -11.837804 -11.837804 4.7476021e-08 1.610293e-08 9.3327186e-08 3.2997948e-08 -11.837804 0 Loop time of 1.84083 on 1 procs for 539 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 = -11.8378040643 -11.8378043156 -11.8378043156 Force two-norm initial, final = 0.00236484 6.0954e-11 Force max component initial, final = 0.00212409 4.21276e-11 Final line search alpha, max atom move = 1 4.21276e-11 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052216 | 0.052216 | 0.052216 | 0.0 | 2.84 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.2056 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48968 -11.838484 -11.838484 -8.5080152 2.4159322 -0.13481312 -27.805165 -11.838484 0 49000 -11.838492 -11.838492 -0.13364627 -0.47547247 -1.0387016 1.1132353 -11.838492 0 49100 -11.838493 -11.838493 -0.0082371745 -0.072257105 0.15127049 -0.1037249 -11.838493 0 49200 -11.838493 -11.838493 0.0049721037 -0.0025604121 -0.0090737132 0.026550436 -11.838493 0 49300 -11.838493 -11.838493 -0.00033242433 -0.00034027468 1.1520936e-05 -0.00066851925 -11.838493 0 49323 -11.838493 -11.838493 8.25526e-08 -7.7429854e-07 1.2951881e-06 -2.7323174e-07 -11.838493 0 Loop time of 1.22228 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.838483889 -11.838492749 -11.838492749 Force two-norm initial, final = 0.0133605 2.94578e-08 Force max component initial, final = 0.0125511 6.58593e-09 Final line search alpha, max atom move = 0.5 3.29296e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054541 | 0.054541 | 0.054541 | 0.0 | 4.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.156 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49323 -11.839958 -11.839958 -18.51524 4.5211493 -1.0205984 -59.04627 -11.839958 0 49400 -11.839999 -11.839999 -0.45489734 0.81216872 1.2766289 -3.4534896 -11.839999 0 49500 -11.839999 -11.839999 0.055038689 0.016290435 0.054099488 0.094726145 -11.839999 0 49600 -11.839999 -11.839999 -0.011586989 -0.015659145 -0.0153524 -0.0037494216 -11.839999 0 49678 -11.839999 -11.839999 2.4332299e-07 -2.9302554e-06 6.1260474e-06 -2.465823e-06 -11.839999 0 Loop time of 1.21388 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.839957736 -11.8399990953 -11.8399990953 Force two-norm initial, final = 0.0283901 1.18032e-07 Force max component initial, final = 0.0266516 2.64333e-08 Final line search alpha, max atom move = 0.5 1.32167e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054946 | 0.054946 | 0.054946 | 0.0 | 4.53 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.1171 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49678 -11.842256 -11.842256 -27.839965 7.7361277 -0.99321382 -90.262809 -11.842256 0 49700 -11.842341 -11.842341 -1.3518126 -6.1420189 7.3499296 -5.2633485 -11.842341 0 49800 -11.842352 -11.842352 2.1362575 0.62775097 3.1182766 2.6627449 -11.842352 0 49900 -11.842354 -11.842354 1.0272704 0.39482474 1.2873268 1.3996596 -11.842354 0 50000 -11.842354 -11.842354 0.36259392 0.35036352 0.085558745 0.65185949 -11.842354 0 50100 -11.842354 -11.842354 -0.0027102508 0.00059034544 -0.007901776 -0.00081932171 -11.842354 0 50141 -11.842354 -11.842354 0.0016975482 0.00018240013 0.0034679505 0.0014422938 -11.842354 0 Loop time of 1.53328 on 1 procs for 463 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8422558462 -11.842353874 -11.842353874 Force two-norm initial, final = 0.0434148 2.07147e-06 Force max component initial, final = 0.0407364 1.56484e-06 Final line search alpha, max atom move = 1 1.56484e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 83.64 Neigh | 0.0046759 | 0.0046759 | 0.0046759 | 0.0 | 0.30 Comm | 0.08763 | 0.08763 | 0.08763 | 0.0 | 5.72 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.1576 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 4 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 : 50141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50141 -11.845406 -11.845406 -37.784517 9.144053 -0.70731056 -121.79029 -11.845406 0 50200 -11.845582 -11.845582 1.8217333 4.3816283 3.3976237 -2.314052 -11.845582 0 50300 -11.845586 -11.845586 0.57552581 0.50337583 0.48187802 0.74132359 -11.845586 0 50400 -11.845586 -11.845586 -0.05417763 -0.80198779 -0.085523857 0.72497876 -11.845586 0 50500 -11.845586 -11.845586 -0.050924338 -0.056951902 -0.030227073 -0.065594038 -11.845586 0 50600 -11.845586 -11.845586 0.00073138434 0.00041376842 -0.0004321477 0.0022125323 -11.845586 0 50700 -11.845586 -11.845586 5.7484853e-06 -9.7270274e-06 2.876621e-05 -1.7937265e-06 -11.845586 0 50701 -11.845586 -11.845586 -4.0907764e-05 -4.8169961e-05 -2.3326699e-05 -5.1226631e-05 -11.845586 0 Loop time of 1.95273 on 1 procs for 560 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 = -11.8454058874 -11.8455862056 -11.8455862056 Force two-norm initial, final = 0.0585075 3.37406e-08 Force max component initial, final = 0.0549539 2.31142e-08 Final line search alpha, max atom move = 1 2.31142e-08 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6318 | 1.6318 | 1.6318 | 0.0 | 83.56 Neigh | 0.026156 | 0.026156 | 0.026156 | 0.0 | 1.34 Comm | 0.057393 | 0.057393 | 0.057393 | 0.0 | 2.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.05 Other | | 0.2362 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 8 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 : 50701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50701 -11.849453 -11.849453 -46.95217 11.037658 0.07545772 -151.96963 -11.849453 0 50800 -11.84974 -11.84974 -0.28971113 -0.02947293 -2.4167428 1.5770824 -11.84974 0 50900 -11.849741 -11.849741 -0.13380715 -0.16534191 -0.044832301 -0.19124725 -11.849741 0 51000 -11.849741 -11.849741 0.003614323 0.005918108 0.026726327 -0.021801466 -11.849741 0 51100 -11.849741 -11.849741 0.00064644995 0.00011526088 0.00082771845 0.0009963705 -11.849741 0 51125 -11.849741 -11.849741 -0.0049360592 0.0042423611 -0.0038443531 -0.015206186 -11.849741 0 Loop time of 1.44366 on 1 procs for 424 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 = -11.849453122 -11.8497405687 -11.8497405687 Force two-norm initial, final = 0.0730401 7.44745e-06 Force max component initial, final = 0.0685527 6.85942e-06 Final line search alpha, max atom move = 1 6.85942e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 81.30 Neigh | 0.050079 | 0.050079 | 0.050079 | 0.0 | 3.47 Comm | 0.078088 | 0.078088 | 0.078088 | 0.0 | 5.41 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.05 Other | | 0.1409 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68026 ave 68026 max 68026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68026 Ave neighs/atom = 586.431 Neighbor list builds = 10 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 : 51125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51125 -11.854454 -11.854454 -57.303551 11.070901 -0.84585927 -182.13569 -11.854454 0 51200 -11.854874 -11.854874 -10.338977 -11.338161 1.7910809 -21.469852 -11.854874 0 51300 -11.854876 -11.854876 0.04064161 -0.5240843 0.12247018 0.52353895 -11.854876 0 51400 -11.854876 -11.854876 -0.032661981 -0.095907369 -0.13308536 0.13100678 -11.854876 0 51500 -11.854876 -11.854876 -0.074772611 -0.12712229 -0.07544397 -0.021751575 -11.854876 0 51600 -11.854876 -11.854876 -0.0052272313 -0.0076066125 -0.0052667877 -0.0028082937 -11.854876 0 51700 -11.854876 -11.854876 -0.00011690833 -0.0001197174 -8.9284116e-05 -0.00014172346 -11.854876 0 51800 -11.854876 -11.854876 -6.1509624e-06 -4.9433305e-06 5.6567279e-06 -1.9166285e-05 -11.854876 0 51831 -11.854876 -11.854876 3.7467327e-09 -4.183081e-07 4.6103926e-07 -3.1490961e-08 -11.854876 0 Loop time of 2.23828 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8544540286 -11.8548763887 -11.8548763887 Force two-norm initial, final = 0.0875293 1.33221e-09 Force max component initial, final = 0.0821326 2.79653e-10 Final line search alpha, max atom move = 0.5 1.39827e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 79.64 Neigh | 0.010529 | 0.010529 | 0.010529 | 0.0 | 0.47 Comm | 0.082423 | 0.082423 | 0.082423 | 0.0 | 3.68 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.3615 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 10 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 : 51831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51831 -11.860464 -11.860464 -67.053187 10.113823 0.10992031 -211.38331 -11.860464 0 51900 -11.861026 -11.861026 -14.445699 -15.730524 -13.993367 -13.613207 -11.861026 0 52000 -11.861044 -11.861044 1.1916343 0.2633755 0.66359692 2.6479304 -11.861044 0 52100 -11.861046 -11.861046 0.11211671 0.6988148 -0.41877134 0.056306663 -11.861046 0 52200 -11.861046 -11.861046 -0.12833813 -0.099628342 -0.10987599 -0.17551005 -11.861046 0 52300 -11.861046 -11.861046 0.00201888 0.0064564755 0.012505979 -0.012905815 -11.861046 0 52374 -11.861046 -11.861046 0.0045802423 0.0047866979 0.0059514256 0.0030026034 -11.861046 0 Loop time of 1.36917 on 1 procs for 543 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.860464027 -11.8610458425 -11.8610458425 Force two-norm initial, final = 0.101599 3.98596e-06 Force max component initial, final = 0.0952822 2.6815e-06 Final line search alpha, max atom move = 1 2.6815e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 76.30 Neigh | 0.06411 | 0.06411 | 0.06411 | 0.0 | 4.68 Comm | 0.063579 | 0.063579 | 0.063579 | 0.0 | 4.64 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.1959 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 28 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 : 52374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52374 -11.867519 -11.867519 -77.276389 6.9966708 0.55976492 -239.3856 -11.867519 0 52400 -11.868205 -11.868205 3.2830836 -6.6800326 24.190901 -7.6616172 -11.868205 0 52500 -11.868284 -11.868284 0.19008664 0.11471276 0.21689751 0.23864966 -11.868284 0 52600 -11.868284 -11.868284 0.0063990623 0.0071747617 0.0039537164 0.0080687089 -11.868284 0 52700 -11.868284 -11.868284 -0.00034877034 -0.00023823232 -0.00048483372 -0.00032324499 -11.868284 0 52737 -11.868284 -11.868284 3.6201341e-06 3.5328318e-06 3.8441176e-06 3.4834528e-06 -11.868284 0 Loop time of 0.849454 on 1 procs for 363 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8675191133 -11.8682843154 -11.8682843154 Force two-norm initial, final = 0.115082 2.32627e-08 Force max component initial, final = 0.107853 5.02983e-09 Final line search alpha, max atom move = 0.5 2.51492e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63493 | 0.63493 | 0.63493 | 0.0 | 74.75 Neigh | 0.033317 | 0.033317 | 0.033317 | 0.0 | 3.92 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 3.10 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.1542 | | | 18.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 16 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 : 52737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52737 -11.875634 -11.875634 -86.589024 2.530664 2.0716011 -264.36934 -11.875634 0 52800 -11.876569 -11.876569 8.0993898 17.413759 2.0629548 4.8214559 -11.876569 0 52900 -11.876588 -11.876588 -0.65659518 -1.4402444 0.97191863 -1.5014598 -11.876588 0 53000 -11.876588 -11.876588 -0.033195956 1.2548141 -0.6613824 -0.69301961 -11.876588 0 53100 -11.876588 -11.876588 0.093306614 0.070469627 0.18548114 0.02396907 -11.876588 0 53200 -11.876588 -11.876588 0.20020141 0.18992888 0.33415437 0.076520984 -11.876588 0 53300 -11.876588 -11.876588 0.0031698235 0.008324075 -0.0058087702 0.0069941658 -11.876588 0 53400 -11.876588 -11.876588 0.0039946423 -0.018045871 0.0021395626 0.027890235 -11.876588 0 53500 -11.876588 -11.876588 7.7881989e-06 0.00015284422 0.00091832514 -0.0010478048 -11.876588 0 53591 -11.876588 -11.876588 -1.9968948e-06 -7.3968534e-06 -8.6485796e-07 2.2710271e-06 -11.876588 0 Loop time of 2.41446 on 1 procs for 854 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8756337844 -11.8765884792 -11.8765884792 Force two-norm initial, final = 0.127195 4.93737e-09 Force max component initial, final = 0.119045 3.3285e-09 Final line search alpha, max atom move = 1 3.3285e-09 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0149 | 2.0149 | 2.0149 | 0.0 | 83.45 Neigh | 0.025202 | 0.025202 | 0.025202 | 0.0 | 1.04 Comm | 0.062819 | 0.062819 | 0.062819 | 0.0 | 2.60 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.05 Other | | 0.31 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 21 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 : 53591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53591 -11.884725 -11.884725 -94.958802 -5.0222469 4.2863561 -284.14051 -11.884725 0 53600 -11.8855 -11.8855 -87.856146 -68.740963 -66.190443 -128.63703 -11.8855 0 53700 -11.885851 -11.885851 2.4269948 1.3911092 4.0356347 1.8542405 -11.885851 0 53800 -11.885853 -11.885853 -0.50437625 0.48158195 0.018173065 -2.0128838 -11.885853 0 53900 -11.885854 -11.885854 -0.21150144 0.13939179 -1.1440819 0.37018583 -11.885854 0 54000 -11.885854 -11.885854 0.0040087667 0.0055561877 -0.0058458746 0.012315987 -11.885854 0 54100 -11.885854 -11.885854 -0.00039404457 -0.00089837393 -1.5850741e-05 -0.00026790902 -11.885854 0 54200 -11.885854 -11.885854 -6.6417064e-07 1.3785416e-05 -3.1458181e-07 -1.5463346e-05 -11.885854 0 54299 -11.885854 -11.885854 4.6538849e-08 4.7410761e-08 4.4382714e-08 4.7823072e-08 -11.885854 0 Loop time of 1.79481 on 1 procs for 708 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8847249382 -11.8858539063 -11.8858539063 Force two-norm initial, final = 0.136905 8.33856e-11 Force max component initial, final = 0.127872 2.5495e-11 Final line search alpha, max atom move = 0.5 1.27475e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 81.63 Neigh | 0.027624 | 0.027624 | 0.027624 | 0.0 | 1.54 Comm | 0.093349 | 0.093349 | 0.093349 | 0.0 | 5.20 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.2076 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 11 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 : 54299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54299 -11.894562 -11.894562 -99.763248 -14.202252 9.015156 -294.10265 -11.894562 0 54300 -11.89462 -11.89462 54.894807 67.894033 73.078926 23.711461 -11.89462 0 54400 -11.895799 -11.895799 3.5429595 -5.082866 -1.2310652 16.94281 -11.895799 0 54500 -11.895802 -11.895802 0.26068085 0.71974917 0.28982413 -0.22753076 -11.895802 0 54600 -11.895803 -11.895803 0.023648723 0.054808872 -0.067618231 0.083755527 -11.895803 0 54700 -11.895803 -11.895803 -0.00042997114 -0.0027595367 -0.015490942 0.016960565 -11.895803 0 54800 -11.895803 -11.895803 0.0004836825 0.00042178876 0.00064164553 0.00038761321 -11.895803 0 54900 -11.895803 -11.895803 -7.8843013e-07 -9.8314789e-07 -1.0228103e-07 -1.2798615e-06 -11.895803 0 55000 -11.895803 -11.895803 -9.0337971e-08 -3.6726103e-07 1.0896035e-07 -1.2713225e-08 -11.895803 0 55100 -11.895803 -11.895803 3.5667722e-10 1.9220319e-09 3.3343855e-11 -8.8534411e-10 -11.895803 0 55200 -11.895803 -11.895803 -1.9648637e-10 -2.4405352e-09 3.1068924e-09 -1.2558163e-09 -11.895803 0 55216 -11.895803 -11.895803 6.0976187e-10 3.2318575e-10 7.8158927e-10 7.2451059e-10 -11.895803 0 Loop time of 2.73704 on 1 procs for 917 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.894562372 -11.8958025585 -11.8958025585 Force two-norm initial, final = 0.142111 5.66088e-13 Force max component initial, final = 0.132272 3.51308e-13 Final line search alpha, max atom move = 1 3.51308e-13 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1601 | 2.1601 | 2.1601 | 0.0 | 78.92 Neigh | 0.010816 | 0.010816 | 0.010816 | 0.0 | 0.40 Comm | 0.099216 | 0.099216 | 0.099216 | 0.0 | 3.62 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.05 Other | | 0.4653 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 9 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 : 55216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55216 -11.904667 -11.904667 -100.83663 -27.094209 15.025103 -290.4408 -11.904667 0 55300 -11.905892 -11.905892 3.1836722 12.837736 -7.8910902 4.6043708 -11.905892 0 55400 -11.905897 -11.905897 -0.11811902 0.56346403 0.39938268 -1.3172038 -11.905897 0 55500 -11.905897 -11.905897 -0.60694719 -0.90620517 -0.46835319 -0.4462832 -11.905897 0 55600 -11.905897 -11.905897 0.0032225842 -0.0050177386 0.0081771456 0.0065083455 -11.905897 0 55602 -11.905897 -11.905897 -0.00013675108 0.00065887112 -0.00067827129 -0.00039085308 -11.905897 0 Loop time of 1.41427 on 1 procs for 386 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9046673175 -11.9058968844 -11.9058968844 Force two-norm initial, final = 0.14103 1.60713e-06 Force max component initial, final = 0.130541 3.04669e-07 Final line search alpha, max atom move = 0.5 1.52335e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 80.22 Neigh | 0.052901 | 0.052901 | 0.052901 | 0.0 | 3.74 Comm | 0.048486 | 0.048486 | 0.048486 | 0.0 | 3.43 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.1775 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 18 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 : 55602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55602 -11.914226 -11.914226 -93.00394 -41.951301 26.14348 -263.204 -11.914226 0 55700 -11.915249 -11.915249 -5.9585656 -9.6258921 -4.5175556 -3.7322493 -11.915249 0 55800 -11.915256 -11.915256 -0.54124994 -1.5510559 0.13336136 -0.20605529 -11.915256 0 55900 -11.915256 -11.915256 0.0099008067 0.0061682513 0.003620564 0.019913605 -11.915256 0 55957 -11.915256 -11.915256 7.1218398e-06 9.7330787e-05 -0.00010004688 2.4081617e-05 -11.915256 0 Loop time of 1.01371 on 1 procs for 355 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9142260123 -11.9152562393 -11.9152562393 Force two-norm initial, final = 0.12939 2.67182e-07 Force max component initial, final = 0.118227 6.44173e-08 Final line search alpha, max atom move = 0.5 3.22087e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85963 | 0.85963 | 0.85963 | 0.0 | 84.80 Neigh | 0.012474 | 0.012474 | 0.012474 | 0.0 | 1.23 Comm | 0.056216 | 0.056216 | 0.056216 | 0.0 | 5.55 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.08472 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 10 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 : 55957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55957 -11.922099 -11.922099 -76.691156 -57.860248 39.505234 -211.71845 -11.922099 0 56000 -11.922725 -11.922725 -4.9533098 -25.107422 8.9873506 1.2601419 -11.922725 0 56100 -11.922755 -11.922755 0.049508613 0.67381804 0.38332984 -0.90862204 -11.922755 0 56200 -11.922755 -11.922755 0.046576503 -0.23133047 0.51143968 -0.1403797 -11.922755 0 56300 -11.922755 -11.922755 0.06607055 0.0085674526 0.063842996 0.1258012 -11.922755 0 56400 -11.922755 -11.922755 -0.00035824273 0.0017253156 -0.0013141414 -0.0014859023 -11.922755 0 56500 -11.922755 -11.922755 -4.6682335e-06 1.5863515e-05 -1.9340766e-05 -1.052745e-05 -11.922755 0 56589 -11.922755 -11.922755 -6.9991586e-09 1.793256e-08 -9.8996593e-09 -2.9030376e-08 -11.922755 0 Loop time of 2.23825 on 1 procs for 632 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9220989541 -11.9227550279 -11.9227550279 Force two-norm initial, final = 0.107301 4.05473e-11 Force max component initial, final = 0.0950489 1.30344e-11 Final line search alpha, max atom move = 0.5 6.5172e-12 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8154 | 1.8154 | 1.8154 | 0.0 | 81.11 Neigh | 0.034116 | 0.034116 | 0.034116 | 0.0 | 1.52 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 5.09 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.05 Other | | 0.2733 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 56589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56589 -11.927124 -11.927124 -49.58957 -72.656615 55.406142 -131.51824 -11.927124 0 56600 -11.927328 -11.927328 8.5219571 23.69848 3.717977 -1.8505855 -11.927328 0 56700 -11.927374 -11.927374 -1.6246019 -4.6544841 -6.7153536 6.496032 -11.927374 0 56800 -11.927376 -11.927376 -0.023120348 -0.092824968 -0.19100081 0.21446473 -11.927376 0 56900 -11.927376 -11.927376 -0.011980438 -0.028855343 -0.038431192 0.031345221 -11.927376 0 56969 -11.927376 -11.927376 0.00013002174 0.0011879627 -0.00089624625 9.8348806e-05 -11.927376 0 Loop time of 0.905888 on 1 procs for 380 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9271237456 -11.9273761683 -11.9273761683 Force two-norm initial, final = 0.0758586 1.00827e-06 Force max component initial, final = 0.0590193 5.33061e-07 Final line search alpha, max atom move = 0.5 2.66531e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66315 | 0.66315 | 0.66315 | 0.0 | 73.20 Neigh | 0.056506 | 0.056506 | 0.056506 | 0.0 | 6.24 Comm | 0.059751 | 0.059751 | 0.059751 | 0.0 | 6.60 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.06 Other | | 0.1257 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 14 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 : 56969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56969 -11.928686 -11.928686 -14.329856 -74.531245 69.790249 -38.248571 -11.928686 0 57000 -11.928715 -11.928715 -5.1070536 -5.1516697 -4.3581526 -5.8113383 -11.928715 0 57100 -11.928715 -11.928715 0.031379639 0.030849178 0.13637963 -0.073089892 -11.928715 0 57200 -11.928715 -11.928715 0.0056594842 0.00022101137 0.015762228 0.00099521335 -11.928715 0 57300 -11.928715 -11.928715 0.00023370206 0.00031351258 0.00042581879 -3.8225182e-05 -11.928715 0 57400 -11.928715 -11.928715 1.1320826e-05 1.8037642e-05 3.0008244e-05 -1.4083409e-05 -11.928715 0 57500 -11.928715 -11.928715 4.7858601e-08 5.2618495e-08 5.4327471e-08 3.6629838e-08 -11.928715 0 57538 -11.928715 -11.928715 4.3572458e-10 9.1044203e-10 6.3163362e-10 -2.3490192e-10 -11.928715 0 Loop time of 1.91246 on 1 procs for 569 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 = -11.928686444 -11.928715444 -11.928715444 Force two-norm initial, final = 0.0494424 1.71939e-12 Force max component initial, final = 0.033438 4.08539e-13 Final line search alpha, max atom move = 1 4.08539e-13 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 3.70 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.2931 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57538 -11.927259 -11.927259 15.906294 3.0042555 2.2993507 42.415276 -11.927259 0 57600 -11.927283 -11.927283 0.84391103 0.74467531 1.2438677 0.5431901 -11.927283 0 57700 -11.927283 -11.927283 -0.056803749 -0.036365276 -0.054727638 -0.079318334 -11.927283 0 57800 -11.927283 -11.927283 -3.9395098e-05 0.0013597894 -0.0038342484 0.0023562737 -11.927283 0 57900 -11.927283 -11.927283 -7.657149e-05 -0.00012592129 4.8370838e-06 -0.00010863026 -11.927283 0 58000 -11.927283 -11.927283 -1.305237e-06 -1.3928672e-06 -2.0579403e-07 -2.3170496e-06 -11.927283 0 58070 -11.927283 -11.927283 -8.5807645e-07 -1.3827026e-06 1.295797e-07 -1.3211065e-06 -11.927283 0 Loop time of 1.78782 on 1 procs for 532 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9272590887 -11.9272833631 -11.9272833631 Force two-norm initial, final = 0.0207053 8.63102e-10 Force max component initial, final = 0.019028 6.20351e-10 Final line search alpha, max atom move = 1 6.20351e-10 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 79.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 5.92 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.04 Other | | 0.2571 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58070 -11.925427 -11.925427 20.179003 -69.547985 75.388893 54.696102 -11.925427 0 58100 -11.925473 -11.925473 2.5746745 0.63761014 10.945447 -3.8590337 -11.925473 0 58200 -11.925475 -11.925475 0.036214756 0.17667549 0.28956337 -0.35759459 -11.925475 0 58300 -11.925475 -11.925475 0.050286101 0.008805646 -0.040848333 0.18290099 -11.925475 0 58400 -11.925475 -11.925475 -0.0041908647 0.036393491 0.0012245689 -0.050190654 -11.925475 0 58500 -11.925475 -11.925475 -0.00094129547 -0.0018680173 0.0016506317 -0.0026065008 -11.925475 0 58600 -11.925475 -11.925475 4.3384546e-05 -0.00073167429 0.00062288812 0.00023893981 -11.925475 0 58700 -11.925475 -11.925475 0.00045071703 -0.00048547904 -2.0029575e-05 0.0018576597 -11.925475 0 58776 -11.925475 -11.925475 -3.0069848e-06 -3.8132463e-06 2.1403679e-05 -2.6611387e-05 -11.925475 0 Loop time of 1.93954 on 1 procs for 706 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9254272637 -11.925474999 -11.925474999 Force two-norm initial, final = 0.0531531 2.19248e-07 Force max component initial, final = 0.0338229 4.87941e-08 Final line search alpha, max atom move = 0.5 2.43971e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.645 | 1.645 | 1.645 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063544 | 0.063544 | 0.063544 | 0.0 | 3.28 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.2297 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58776 -11.921828 -11.921828 42.402645 -59.518648 77.208265 109.51832 -11.921828 0 58800 -11.92197 -11.92197 -6.9467708 5.4031344 -21.868022 -4.3754244 -11.92197 0 58900 -11.921984 -11.921984 0.55136539 -0.0063029524 0.10164846 1.5587507 -11.921984 0 59000 -11.921984 -11.921984 0.1327706 -0.29230089 0.1722352 0.51837749 -11.921984 0 59100 -11.921984 -11.921984 0.41753359 0.44627507 0.32639213 0.47993356 -11.921984 0 59200 -11.921984 -11.921984 -0.17962351 -0.11149689 -0.18249358 -0.24488004 -11.921984 0 59300 -11.921984 -11.921984 -0.0037582814 -0.0098038478 -0.0046289671 0.0031579706 -11.921984 0 59400 -11.921984 -11.921984 -0.00085021897 -0.0019736817 -2.0368395e-05 -0.00055660679 -11.921984 0 59489 -11.921984 -11.921984 1.7191051e-05 5.8672777e-05 -1.7170247e-05 1.0070623e-05 -11.921984 0 Loop time of 1.52246 on 1 procs for 713 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9218283723 -11.9219844576 -11.9219844576 Force two-norm initial, final = 0.0688019 8.49936e-08 Force max component initial, final = 0.0491395 2.6337e-08 Final line search alpha, max atom move = 0.5 1.31685e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082094 | 0.082094 | 0.082094 | 0.0 | 5.39 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.07 Other | | 0.1932 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 59489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59489 -11.917621 -11.917621 50.806827 -50.057036 69.206856 133.27066 -11.917621 0 59500 -11.917795 -11.917795 -15.722597 -28.647249 -16.934016 -1.5865259 -11.917795 0 59600 -11.917839 -11.917839 -0.10428958 0.0035568487 0.025346328 -0.34177191 -11.917839 0 59700 -11.917839 -11.917839 -0.086255422 -0.14878057 0.0020745414 -0.11206023 -11.917839 0 59800 -11.917839 -11.917839 0.0020211704 0.0061907423 -0.0062214111 0.0060941802 -11.917839 0 59844 -11.917839 -11.917839 1.3364315e-05 -6.1549933e-05 5.9454325e-05 4.2188554e-05 -11.917839 0 Loop time of 0.653632 on 1 procs for 355 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9176205409 -11.9178387722 -11.9178387722 Force two-norm initial, final = 0.0750377 1.31897e-06 Force max component initial, final = 0.0598084 2.44929e-07 Final line search alpha, max atom move = 0.5 1.22465e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54629 | 0.54629 | 0.54629 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 3.77 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.08205 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 59844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59844 -11.913572 -11.913572 49.773908 -40.299633 58.634016 130.98734 -11.913572 0 59900 -11.913777 -11.913777 0.97117928 6.193379 -0.49481755 -2.7850236 -11.913777 0 60000 -11.913781 -11.913781 -0.19061627 -0.22853354 -0.26952533 -0.073789943 -11.913781 0 60100 -11.913781 -11.913781 -0.008208059 -0.012903792 0.0023501925 -0.014070577 -11.913781 0 60200 -11.913781 -11.913781 4.7758122e-07 4.9975476e-07 -1.9125786e-07 1.1242468e-06 -11.913781 0 Loop time of 0.693563 on 1 procs for 356 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9135724098 -11.9137809664 -11.9137809664 Force two-norm initial, final = 0.0709858 1.55716e-08 Force max component initial, final = 0.0587976 3.66454e-09 Final line search alpha, max atom move = 0.5 1.83227e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58935 | 0.58935 | 0.58935 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 3.46 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Other | | 0.07961 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 60200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60200 -11.910128 -11.910128 41.356125 -31.609604 45.107681 110.5703 -11.910128 0 60300 -11.910281 -11.910281 1.0518998 2.7779802 -2.325025 2.7027442 -11.910281 0 60400 -11.910281 -11.910281 0.24726337 0.5481707 0.42282363 -0.22920423 -11.910281 0 60500 -11.910281 -11.910281 0.095843732 -0.068199067 0.23515013 0.12058013 -11.910281 0 60600 -11.910281 -11.910281 -0.0017091288 -0.00428696 0.0058128667 -0.006653293 -11.910281 0 60700 -11.910281 -11.910281 -3.0344509e-05 -1.2538825e-05 -1.3780891e-05 -6.4713812e-05 -11.910281 0 60800 -11.910281 -11.910281 -1.2955755e-07 -1.2286492e-07 -1.7875665e-07 -8.7051071e-08 -11.910281 0 60872 -11.910281 -11.910281 -1.9232753e-09 -2.2688013e-09 -3.4595941e-09 -4.1430418e-11 -11.910281 0 Loop time of 1.93084 on 1 procs for 672 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101279527 -11.9102809941 -11.9102809941 Force two-norm initial, final = 0.0590731 2.15995e-12 Force max component initial, final = 0.0496445 1.55354e-12 Final line search alpha, max atom move = 1 1.55354e-12 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06678 | 0.06678 | 0.06678 | 0.0 | 3.46 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Other | | 0.2505 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 60872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60872 -11.907514 -11.907514 31.983765 -21.227496 32.492355 84.686437 -11.907514 0 60900 -11.907598 -11.907598 -9.4322362 -26.13524 2.345313 -4.5067811 -11.907598 0 61000 -11.907604 -11.907604 -0.055113256 -0.011829569 -0.080632719 -0.072877479 -11.907604 0 61100 -11.907604 -11.907604 0.0013977986 0.019491017 0.0018003289 -0.01709795 -11.907604 0 61200 -11.907604 -11.907604 -2.6754783e-05 0.00013594036 -0.00037477389 0.00015856918 -11.907604 0 61300 -11.907604 -11.907604 1.1804492e-05 -2.4479667e-05 3.3547412e-05 2.6345731e-05 -11.907604 0 61400 -11.907604 -11.907604 2.8621578e-06 6.8821534e-06 -5.0830509e-07 2.212625e-06 -11.907604 0 61455 -11.907604 -11.907604 -1.077337e-08 -9.2021486e-08 5.2677844e-08 7.0235332e-09 -11.907604 0 Loop time of 1.58092 on 1 procs for 583 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9075141808 -11.9076038823 -11.9076038823 Force two-norm initial, final = 0.0445966 7.5041e-11 Force max component initial, final = 0.0380306 4.13333e-11 Final line search alpha, max atom move = 1 4.13333e-11 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3973 | 1.3973 | 1.3973 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056735 | 0.056735 | 0.056735 | 0.0 | 3.59 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.1258 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 61455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61455 -11.90587 -11.90587 21.053083 -13.294772 21.55789 54.896131 -11.90587 0 61500 -11.905906 -11.905906 0.80350845 3.7587141 -1.9326559 0.58446708 -11.905906 0 61600 -11.905907 -11.905907 -0.15578374 -0.23309077 -0.089459982 -0.14480048 -11.905907 0 61700 -11.905907 -11.905907 0.076824081 -0.0089249871 0.058049592 0.18134764 -11.905907 0 61800 -11.905907 -11.905907 0.0057497513 0.022827862 -0.00025481894 -0.0053237894 -11.905907 0 61900 -11.905907 -11.905907 -0.00068862711 0.00025895827 -0.0017573359 -0.00056750371 -11.905907 0 62000 -11.905907 -11.905907 -2.394983e-05 -3.9569928e-05 -2.2696006e-05 -9.5835559e-06 -11.905907 0 62100 -11.905907 -11.905907 -3.3508971e-07 -1.4883434e-06 -4.4453271e-07 9.2760702e-07 -11.905907 0 62200 -11.905907 -11.905907 -7.9982969e-08 -1.4529452e-07 -9.7415791e-09 -8.4912807e-08 -11.905907 0 62300 -11.905907 -11.905907 -3.7158666e-10 -1.530834e-09 5.2801632e-10 -1.1194227e-10 -11.905907 0 62353 -11.905907 -11.905907 9.2594953e-10 1.8969276e-09 5.6047288e-10 3.2044806e-10 -11.905907 0 Loop time of 3.00062 on 1 procs for 898 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 = -11.9058699062 -11.9059069585 -11.9059069585 Force two-norm initial, final = 0.0288664 9.08794e-13 Force max component initial, final = 0.0246564 8.52117e-13 Final line search alpha, max atom move = 1 8.52117e-13 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6395 | 2.6395 | 2.6395 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086874 | 0.086874 | 0.086874 | 0.0 | 2.90 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.04 Other | | 0.2726 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62353 -11.905248 -11.905248 7.3113629 -5.8996401 7.3381833 20.495545 -11.905248 0 62400 -11.905254 -11.905254 -0.11885321 -0.22674761 -0.21626081 0.086448773 -11.905254 0 62500 -11.905254 -11.905254 0.01804055 0.010655001 0.0097130459 0.033753602 -11.905254 0 62600 -11.905254 -11.905254 -0.0070737353 -0.0045976724 -0.0062404589 -0.010383074 -11.905254 0 62700 -11.905254 -11.905254 0.00099442281 0.002022372 0.0010299855 -6.9088988e-05 -11.905254 0 62708 -11.905254 -11.905254 -1.0006561e-07 -1.5638944e-05 2.7901014e-05 -1.2562268e-05 -11.905254 0 Loop time of 1.25416 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9052480534 -11.9052535613 -11.9052535613 Force two-norm initial, final = 0.0108164 1.96771e-07 Force max component initial, final = 0.00920649 5.05572e-08 Final line search alpha, max atom move = 0.5 2.52786e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051563 | 0.051563 | 0.051563 | 0.0 | 4.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.05 Other | | 0.1694 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62708 -11.905658 -11.905658 -4.9230877 2.1277956 -4.5292668 -12.367792 -11.905658 0 62800 -11.90566 -11.90566 0.0086364062 0.0094886385 -0.059667921 0.076088501 -11.90566 0 62900 -11.90566 -11.90566 0.0027822609 -0.017902341 0.004911715 0.021337409 -11.90566 0 63000 -11.90566 -11.90566 2.0095756e-05 -1.895307e-06 -0.00011463474 0.00017681732 -11.90566 0 63063 -11.90566 -11.90566 3.9123623e-08 3.8686629e-06 -1.3449079e-06 -2.4063841e-06 -11.90566 0 Loop time of 1.21119 on 1 procs for 355 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9056584768 -11.9056603715 -11.9056603715 Force two-norm initial, final = 0.0063719 1.00857e-08 Force max component initial, final = 0.00555576 2.0722e-09 Final line search alpha, max atom move = 0.5 1.0361e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 2.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.04 Other | | 0.1499 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63063 -11.907092 -11.907092 -16.713719 10.632632 -16.157188 -44.6166 -11.907092 0 63100 -11.907116 -11.907116 0.68819511 0.5380397 0.65654124 0.8700044 -11.907116 0 63200 -11.907117 -11.907117 0.090927146 0.50148265 -0.073209309 -0.1554919 -11.907117 0 63300 -11.907117 -11.907117 -0.014218483 -0.0058279533 -0.0015951536 -0.035232342 -11.907117 0 63400 -11.907117 -11.907117 -0.009406896 -0.01721145 -0.0090367055 -0.0019725318 -11.907117 0 63500 -11.907117 -11.907117 -0.00038158015 -0.00058232433 -0.0017588708 0.0011964546 -11.907117 0 63600 -11.907117 -11.907117 -7.7964508e-06 -1.3823552e-05 -1.4471633e-05 4.9058326e-06 -11.907117 0 63700 -11.907117 -11.907117 -2.1078788e-07 -3.1590167e-07 -2.860951e-07 -3.036686e-08 -11.907117 0 63731 -11.907117 -11.907117 4.356138e-08 -4.2958053e-08 -4.2639544e-09 1.7790615e-07 -11.907117 0 Loop time of 1.81217 on 1 procs for 668 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 = -11.9070918848 -11.907117264 -11.907117264 Force two-norm initial, final = 0.0232271 8.27252e-11 Force max component initial, final = 0.0200418 7.99165e-11 Final line search alpha, max atom move = 1 7.99165e-11 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063953 | 0.063953 | 0.063953 | 0.0 | 3.53 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.05 Other | | 0.194 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63731 -11.909503 -11.909503 -27.139478 19.539757 -27.549942 -73.40825 -11.909503 0 63800 -11.909573 -11.909573 1.4638012 4.0510947 0.9622071 -0.6218982 -11.909573 0 63900 -11.909574 -11.909574 0.14957914 -0.014025779 -0.29378662 0.75654982 -11.909574 0 64000 -11.909575 -11.909575 0.3811912 0.12425675 0.011282042 1.0080348 -11.909575 0 64100 -11.909575 -11.909575 0.0031871033 -0.22963617 0.19658894 0.042608534 -11.909575 0 64200 -11.909575 -11.909575 0.0013313445 -0.00054963508 0.0025122886 0.0020313801 -11.909575 0 64300 -11.909575 -11.909575 1.3149587e-05 3.4935134e-05 -1.5944497e-05 2.0458123e-05 -11.909575 0 64392 -11.909575 -11.909575 -1.5840928e-05 -2.7186237e-05 2.2339557e-06 -2.2570504e-05 -11.909575 0 Loop time of 2.22514 on 1 procs for 661 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9095034749 -11.9095746586 -11.9095746586 Force two-norm initial, final = 0.0386127 1.62182e-08 Force max component initial, final = 0.0329721 1.22086e-08 Final line search alpha, max atom move = 1 1.22086e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8781 | 1.8781 | 1.8781 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 5.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.04 Other | | 0.2155 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 64392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64392 -11.912784 -11.912784 -36.343442 26.744768 -38.367878 -97.407217 -11.912784 0 64400 -11.912875 -11.912875 10.865429 14.285309 32.068896 -13.757917 -11.912875 0 64500 -11.912913 -11.912913 -0.57648932 -0.542645 0.18113272 -1.3679557 -11.912913 0 64600 -11.912913 -11.912913 -0.27148325 -0.06792668 -0.26401202 -0.48251105 -11.912913 0 64700 -11.912913 -11.912913 -0.18055187 -0.14229516 -0.10071235 -0.2986481 -11.912913 0 64800 -11.912914 -11.912914 0.19550854 0.14257072 0.17384252 0.27011237 -11.912914 0 64900 -11.912914 -11.912914 -0.0023651795 0.00019772925 0.00017525792 -0.0074685258 -11.912914 0 65000 -11.912914 -11.912914 -0.0001880563 -0.00030456724 -0.00032725909 6.7657417e-05 -11.912914 0 65100 -11.912914 -11.912914 6.8465596e-07 3.9376859e-06 3.2913967e-06 -5.1751147e-06 -11.912914 0 65200 -11.912914 -11.912914 7.7253117e-06 -2.3128452e-06 1.4964965e-05 1.0523815e-05 -11.912914 0 65300 -11.912914 -11.912914 4.0260659e-07 4.7393915e-07 2.1163103e-07 5.2224958e-07 -11.912914 0 65400 -11.912914 -11.912914 3.4851178e-07 -5.5724459e-07 1.0038456e-06 5.9893436e-07 -11.912914 0 65500 -11.912914 -11.912914 -5.6947716e-08 -8.458293e-08 4.2889622e-08 -1.2914984e-07 -11.912914 0 65588 -11.912914 -11.912914 -1.7843001e-08 -6.4057613e-08 -6.0474023e-09 1.6576012e-08 -11.912914 0 Loop time of 3.81797 on 1 procs for 1196 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9127840268 -11.912913553 -11.912913553 Force two-norm initial, final = 0.0516573 3.01234e-11 Force max component initial, final = 0.0437452 2.87603e-11 Final line search alpha, max atom move = 1 2.87603e-11 Iterations, force evaluations = 1196 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2728 | 3.2728 | 3.2728 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18572 | 0.18572 | 0.18572 | 0.0 | 4.86 Output | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.02 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.05 Other | | 0.357 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65588 -11.916711 -11.916711 -42.765522 35.379771 -49.118257 -114.55808 -11.916711 0 65600 -11.916858 -11.916858 0.99960736 -5.0337561 11.690559 -3.6579812 -11.916858 0 65700 -11.916894 -11.916894 2.3698 0.36109214 3.0226588 3.725649 -11.916894 0 65800 -11.916894 -11.916894 0.4877671 0.93075938 0.55160639 -0.019064457 -11.916894 0 65900 -11.916894 -11.916894 0.1518068 0.1437592 0.25448995 0.057171245 -11.916894 0 66000 -11.916894 -11.916894 0.015118508 -0.011466042 -0.023961804 0.08078337 -11.916894 0 66100 -11.916894 -11.916894 -0.0056213077 -0.00064562185 -0.00050335244 -0.015714949 -11.916894 0 66200 -11.916894 -11.916894 0.0003801457 0.00016496946 0.00023200078 0.00074346685 -11.916894 0 66300 -11.916894 -11.916894 -8.1851841e-08 5.6744815e-06 2.0621065e-06 -7.9821435e-06 -11.916894 0 66301 -11.916894 -11.916894 -8.1851841e-08 5.6744815e-06 2.0621065e-06 -7.9821435e-06 -11.916894 0 Loop time of 2.28353 on 1 procs for 713 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9167112636 -11.9168943642 -11.9168943642 Force two-norm initial, final = 0.0618385 3.04204e-08 Force max component initial, final = 0.0514378 6.27482e-09 Final line search alpha, max atom move = 0.5 3.13741e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9078 | 1.9078 | 1.9078 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099553 | 0.099553 | 0.099553 | 0.0 | 4.36 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.2748 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 66301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66301 -11.920904 -11.920904 -46.704917 43.213728 -59.198632 -124.12985 -11.920904 0 66400 -11.921113 -11.921113 -1.0186457 -1.2164847 -0.95598611 -0.88346627 -11.921113 0 66500 -11.921113 -11.921113 0.26994185 -0.71651833 0.70648536 0.81985852 -11.921113 0 66600 -11.921113 -11.921113 0.46841919 0.76880278 0.42610672 0.21034807 -11.921113 0 66700 -11.921113 -11.921113 0.020602274 0.031696036 0.025954823 0.0041559633 -11.921113 0 66800 -11.921113 -11.921113 -0.001503089 0.0019033472 -0.0098656197 0.0034530055 -11.921113 0 66900 -11.921113 -11.921113 0.0006409173 0.001757089 -0.0013159891 0.001481652 -11.921113 0 66932 -11.921113 -11.921113 5.5947661e-05 0.00050023536 -0.00073842956 0.00040603719 -11.921113 0 Loop time of 2.09388 on 1 procs for 631 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9209044481 -11.9211130789 -11.9211130789 Force two-norm initial, final = 0.0683978 8.4216e-07 Force max component initial, final = 0.0557233 3.31446e-07 Final line search alpha, max atom move = 1 3.31446e-07 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6752 | 1.6752 | 1.6752 | 0.0 | 80.00 Neigh | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 0.11 Comm | 0.085242 | 0.085242 | 0.085242 | 0.0 | 4.07 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.33 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 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 : 66932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66932 -11.924726 -11.924726 -40.143958 53.980311 -67.208213 -107.20397 -11.924726 0 67000 -11.924893 -11.924893 1.1443181 4.1220086 -2.8738477 2.1847935 -11.924893 0 67100 -11.924894 -11.924894 -0.11712596 -0.15758385 -0.050017849 -0.14377618 -11.924894 0 67185 -11.924894 -11.924894 0.00092766923 0.00023283287 0.0012753307 0.0012748441 -11.924894 0 Loop time of 0.434355 on 1 procs for 253 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 = -11.9247260975 -11.9248935026 -11.9248935026 Force two-norm initial, final = 0.0648634 9.02676e-07 Force max component initial, final = 0.0481136 5.72354e-07 Final line search alpha, max atom move = 1 5.72354e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37102 | 0.37102 | 0.37102 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 3.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.08 Other | | 0.04618 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 67185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67185 -11.927206 -11.927206 -25.265417 64.182124 -71.670476 -68.3079 -11.927206 0 67200 -11.927269 -11.927269 5.3328829 4.4542846 5.9484108 5.5959534 -11.927269 0 67300 -11.927278 -11.927278 -0.27885966 -0.37600206 0.35583382 -0.81641074 -11.927278 0 67400 -11.927278 -11.927278 0.1569656 0.077186614 0.81957471 -0.42586451 -11.927278 0 67500 -11.927279 -11.927279 0.079951694 -0.0066039821 0.39324052 -0.14678145 -11.927279 0 67600 -11.927279 -11.927279 0.0010000704 0.001259439 0.0011923187 0.00054845364 -11.927279 0 67624 -11.927279 -11.927279 -2.3604471e-05 -9.2563851e-06 -3.0033043e-05 -3.1523986e-05 -11.927279 0 Loop time of 1.33892 on 1 procs for 439 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9272055766 -11.9272785539 -11.9272785539 Force two-norm initial, final = 0.0544603 4.76852e-08 Force max component initial, final = 0.0321596 1.41459e-08 Final line search alpha, max atom move = 0.5 7.07293e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074923 | 0.074923 | 0.074923 | 0.0 | 5.60 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.04 Other | | 0.1115 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 67624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67624 -11.927195 -11.927195 1.0560223 72.050598 -70.846143 1.9636122 -11.927195 0 67700 -11.927204 -11.927204 0.00029947049 -0.00034214162 -0.00017271088 0.001413264 -11.927204 0 67800 -11.927204 -11.927204 2.6875248e-06 9.7158927e-06 2.5652673e-06 -4.2185858e-06 -11.927204 0 67900 -11.927204 -11.927204 6.6188767e-09 1.2824598e-08 5.3653037e-09 1.6667287e-09 -11.927204 0 68000 -11.927204 -11.927204 5.2977159e-10 6.9348831e-10 4.5441283e-10 4.4141364e-10 -11.927204 0 68042 -11.927204 -11.927204 -1.9204193e-10 -1.0308908e-10 -2.3284709e-10 -2.4018961e-10 -11.927204 0 Loop time of 1.39332 on 1 procs for 418 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 = -11.9271954113 -11.9272037933 -11.9272037933 Force two-norm initial, final = 0.0453456 2.14822e-13 Force max component initial, final = 0.0323262 1.07763e-13 Final line search alpha, max atom move = 1 1.07763e-13 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 3.37 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.04 Other | | 0.1405 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 68042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68042 -11.923801 -11.923801 37.344016 75.421259 -63.292981 99.90377 -11.923801 0 68100 -11.923936 -11.923936 1.3757653 0.94589356 1.9219635 1.259439 -11.923936 0 68200 -11.923937 -11.923937 -0.023248602 -0.018784411 -0.049780732 -0.0011806647 -11.923937 0 68300 -11.923937 -11.923937 -0.00042006478 -0.00030095313 -0.00043744923 -0.00052179198 -11.923937 0 68398 -11.923937 -11.923937 -9.5546531e-07 -2.3723906e-06 -6.9008714e-07 1.9608179e-07 -11.923937 0 Loop time of 1.32592 on 1 procs for 356 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9238012106 -11.9239370095 -11.9239370095 Force two-norm initial, final = 0.0656628 1.27943e-07 Force max component initial, final = 0.044823 2.62874e-08 Final line search alpha, max atom move = 0.5 1.31437e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 5.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.04 Other | | 0.1506 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 68398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68398 -11.917004 -11.917004 75.468787 70.139774 -50.790847 207.05743 -11.917004 0 68400 -11.917052 -11.917052 14.106197 22.489992 69.388572 -49.559973 -11.917052 0 68500 -11.917529 -11.917529 -1.1226898 -1.0270352 -1.7106788 -0.63035521 -11.917529 0 68600 -11.91753 -11.91753 0.021904875 -0.14008407 0.24445834 -0.038659647 -11.91753 0 68700 -11.91753 -11.91753 0.027014638 0.21168417 -0.041583266 -0.089056992 -11.91753 0 68800 -11.91753 -11.91753 0.0067972846 -0.015807892 0.0093929453 0.026806801 -11.91753 0 68900 -11.91753 -11.91753 -0.0009799715 -0.00099573291 -0.0028944318 0.00095025026 -11.91753 0 69000 -11.91753 -11.91753 -0.0029023971 -0.0035387826 -0.0020683823 -0.0031000262 -11.91753 0 69100 -11.91753 -11.91753 0.0001617567 0.00015493461 0.00017476001 0.00015557547 -11.91753 0 69104 -11.91753 -11.91753 -2.7159227e-07 -1.4600247e-05 2.8572118e-05 -1.4786647e-05 -11.91753 0 Loop time of 2.0923 on 1 procs for 706 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9170044506 -11.9175296765 -11.9175296765 Force two-norm initial, final = 0.107864 8.44258e-08 Force max component initial, final = 0.0929144 1.7544e-08 Final line search alpha, max atom move = 0.5 8.77201e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5768 | 1.5768 | 1.5768 | 0.0 | 75.36 Neigh | 0.017218 | 0.017218 | 0.017218 | 0.0 | 0.82 Comm | 0.096967 | 0.096967 | 0.096967 | 0.0 | 4.63 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.05 Other | | 0.3999 | | | 19.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 11 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 : 69104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69104 -11.907817 -11.907817 106.1311 57.347325 -36.216458 297.26244 -11.907817 0 69200 -11.908826 -11.908826 -6.1570549 -12.217889 5.8286312 -12.081906 -11.908826 0 69300 -11.908828 -11.908828 -0.022332123 -0.017948021 -0.023340859 -0.025707489 -11.908828 0 69400 -11.908828 -11.908828 -0.010901545 -0.0037085792 -0.014450634 -0.014545424 -11.908828 0 69500 -11.908828 -11.908828 -0.0010056274 -0.00038464152 0.00012747891 -0.0027597196 -11.908828 0 69600 -11.908828 -11.908828 -3.4871965e-05 -0.00043896927 0.0001315216 0.00020283177 -11.908828 0 69700 -11.908828 -11.908828 -7.3739979e-06 9.5646875e-05 -0.0001869201 6.9151227e-05 -11.908828 0 69800 -11.908828 -11.908828 -1.1378264e-05 1.0852699e-05 1.0028377e-05 -5.5015868e-05 -11.908828 0 69821 -11.908828 -11.908828 -2.0989552e-06 1.6513297e-06 -6.1232649e-06 -1.8249305e-06 -11.908828 0 Loop time of 2.47636 on 1 procs for 717 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9078165813 -11.9088284618 -11.9088284618 Force two-norm initial, final = 0.147446 1.35311e-08 Force max component initial, final = 0.133439 3.13275e-09 Final line search alpha, max atom move = 0.5 1.56638e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0504 | 2.0504 | 2.0504 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 5.14 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.2972 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69821 -11.89763 -11.89763 124.38616 40.219015 -22.232267 355.17174 -11.89763 0 69900 -11.898986 -11.898986 1.21904 0.80592505 0.8746537 1.9765411 -11.898986 0 70000 -11.898988 -11.898988 1.2537872 0.91247439 1.0922297 1.7566575 -11.898988 0 70100 -11.898989 -11.898989 -0.38608249 -0.36592811 -0.53136547 -0.26095389 -11.898989 0 70200 -11.898989 -11.898989 0.011575005 0.0044605196 0.00035979257 0.029904702 -11.898989 0 70300 -11.898989 -11.898989 0.001241636 0.00031007321 -0.00064457204 0.0040594069 -11.898989 0 70400 -11.898989 -11.898989 1.2680878e-06 9.347287e-07 1.0364923e-06 1.8330425e-06 -11.898989 0 70500 -11.898989 -11.898989 2.3531383e-09 8.5526941e-10 3.137404e-09 3.0667413e-09 -11.898989 0 70511 -11.898989 -11.898989 -3.6890055e-09 -4.9805386e-09 2.6298834e-09 -8.7163613e-09 -11.898989 0 Loop time of 1.89519 on 1 procs for 690 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8976299208 -11.8989886118 -11.8989886118 Force two-norm initial, final = 0.173179 5.2257e-12 Force max component initial, final = 0.159512 3.91419e-12 Final line search alpha, max atom move = 1 3.91419e-12 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08055 | 0.08055 | 0.08055 | 0.0 | 4.25 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.2064 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70511 -11.887547 -11.887547 128.0026 23.905396 -13.518034 373.62045 -11.887547 0 70600 -11.889005 -11.889005 -0.26134263 0.36349368 1.9012463 -3.0487678 -11.889005 0 70700 -11.889006 -11.889006 -0.11032254 0.32316466 -0.56894258 -0.08518972 -11.889006 0 70800 -11.889006 -11.889006 -0.00064923701 -0.0064042117 0.000394069 0.0040624317 -11.889006 0 70900 -11.889006 -11.889006 0.00055818135 -0.00058996416 0.00013422438 0.0021302838 -11.889006 0 71000 -11.889006 -11.889006 8.3343395e-05 2.4501661e-05 0.00011746063 0.00010806789 -11.889006 0 71100 -11.889006 -11.889006 1.3185854e-08 9.6810504e-09 5.8322499e-09 2.4044261e-08 -11.889006 0 71182 -11.889006 -11.889006 2.1522649e-09 1.8552585e-09 3.1892788e-09 1.4122573e-09 -11.889006 0 Loop time of 2.36939 on 1 procs for 671 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 = -11.8875470155 -11.8890063807 -11.8890063807 Force two-norm initial, final = 0.181048 2.84762e-12 Force max component initial, final = 0.167896 1.43404e-12 Final line search alpha, max atom move = 1 1.43404e-12 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0107 | 2.0107 | 2.0107 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081554 | 0.081554 | 0.081554 | 0.0 | 3.44 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.04 Other | | 0.2758 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 71182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71182 -11.878182 -11.878182 120.98714 6.7270985 -7.2466008 363.48092 -11.878182 0 71200 -11.879365 -11.879365 -96.637934 -86.051849 -141.69957 -62.162388 -11.879365 0 71300 -11.879543 -11.879543 -1.7354737 -1.5352019 -3.7187412 0.047521922 -11.879543 0 71400 -11.879543 -11.879543 0.51914182 0.095066415 0.68693539 0.77542364 -11.879543 0 71500 -11.879543 -11.879543 -0.15256412 -0.13757874 -0.055645239 -0.26446837 -11.879543 0 71600 -11.879543 -11.879543 0.0059219849 0.0090112091 0.020100816 -0.01134607 -11.879543 0 71700 -11.879543 -11.879543 -0.0043454904 -0.011655506 0.00031397176 -0.0016949373 -11.879543 0 71800 -11.879543 -11.879543 0.00036740623 0.00037411629 0.00035946869 0.0003686337 -11.879543 0 71900 -11.879543 -11.879543 -1.5104908e-05 -4.423539e-05 -3.9537173e-05 3.8457839e-05 -11.879543 0 71903 -11.879543 -11.879543 -5.6383982e-07 -4.2701593e-07 -2.3977345e-07 -1.0247301e-06 -11.879543 0 Loop time of 2.64442 on 1 procs for 721 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8781818673 -11.879543203 -11.879543203 Force two-norm initial, final = 0.175583 5.39159e-09 Force max component initial, final = 0.163443 1.33189e-09 Final line search alpha, max atom move = 0.5 6.65943e-10 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1403 | 2.1403 | 2.1403 | 0.0 | 80.94 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.83 Comm | 0.1243 | 0.1243 | 0.1243 | 0.0 | 4.70 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.04 Other | | 0.3565 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 7 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 : 71903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71903 -11.869787 -11.869787 111.96086 -0.77925575 -3.0878952 339.74974 -11.869787 0 72000 -11.870949 -11.870949 -3.4661316 -5.0606024 -0.078454914 -5.2593374 -11.870949 0 72100 -11.870958 -11.870958 0.0079807548 -1.5607281 0.34593911 1.2387312 -11.870958 0 72200 -11.870959 -11.870959 0.40023251 0.33519224 0.61819486 0.24731043 -11.870959 0 72300 -11.870959 -11.870959 0.093569437 0.10284634 0.058475469 0.1193865 -11.870959 0 72400 -11.870959 -11.870959 -0.018307102 -0.0027563192 -0.041234736 -0.010930249 -11.870959 0 72500 -11.870959 -11.870959 -0.0008892902 -0.0027524225 0.0004113976 -0.00032684566 -11.870959 0 72600 -11.870959 -11.870959 -0.0003126617 0.00045350306 -0.0014401137 4.8625573e-05 -11.870959 0 72700 -11.870959 -11.870959 0.00034482596 0.00039349135 0.00038830714 0.0002526794 -11.870959 0 72800 -11.870959 -11.870959 3.1395216e-05 5.3246521e-05 1.288587e-05 2.8053257e-05 -11.870959 0 72881 -11.870959 -11.870959 -1.5378784e-07 -2.9083173e-08 -1.5191633e-07 -2.8036403e-07 -11.870959 0 Loop time of 3.34558 on 1 procs for 978 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 = -11.8697866349 -11.8709585868 -11.8709585868 Force two-norm initial, final = 0.163734 3.51993e-10 Force max component initial, final = 0.152867 1.26143e-10 Final line search alpha, max atom move = 1 1.26143e-10 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7001 | 2.7001 | 2.7001 | 0.0 | 80.71 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.06 Comm | 0.21632 | 0.21632 | 0.21632 | 0.0 | 6.47 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.05 Other | | 0.4252 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 2 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 : 72881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72881 -11.862464 -11.862464 99.309024 -7.1593508 -0.84395345 305.93037 -11.862464 0 72900 -11.863312 -11.863312 47.097265 99.566141 -31.618524 73.344177 -11.863312 0 73000 -11.86341 -11.86341 3.8399594 5.0355063 3.2975901 3.1867817 -11.86341 0 73100 -11.86341 -11.86341 0.25605197 0.42825339 0.073742352 0.26616017 -11.86341 0 73200 -11.86341 -11.86341 0.0060536137 0.0045591959 0.0079802439 0.0056214015 -11.86341 0 73236 -11.86341 -11.86341 -1.5500211e-05 -9.2904648e-05 -4.0931565e-05 8.733558e-05 -11.86341 0 Loop time of 1.2779 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8624641472 -11.8634101727 -11.8634101727 Force two-norm initial, final = 0.147191 7.87029e-07 Force max component initial, final = 0.137733 1.34664e-07 Final line search alpha, max atom move = 0.5 6.7332e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 3.18 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.1254 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73236 -11.856219 -11.856219 85.16635 -10.742893 0.17896238 266.06298 -11.856219 0 73300 -11.856932 -11.856932 2.0294074 3.0918874 1.1960725 1.8002622 -11.856932 0 73400 -11.856937 -11.856937 0.15811557 -0.1408987 0.33668631 0.2785591 -11.856937 0 73500 -11.856937 -11.856937 0.2500704 0.025479933 0.44651908 0.27821217 -11.856937 0 73600 -11.856938 -11.856938 1.3378077 -0.054657678 1.7803757 2.287705 -11.856938 0 73700 -11.856938 -11.856938 -0.0015865413 -0.0019639441 -0.0036743876 0.00087870764 -11.856938 0 73800 -11.856938 -11.856938 4.1867971e-07 1.0470704e-05 3.0499726e-06 -1.2264638e-05 -11.856938 0 73829 -11.856938 -11.856938 3.1056739e-05 3.8387655e-05 2.0952134e-05 3.3830428e-05 -11.856938 0 Loop time of 2.0457 on 1 procs for 593 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8562187566 -11.8569378299 -11.8569378299 Force two-norm initial, final = 0.12794 2.69791e-08 Force max component initial, final = 0.119851 1.73018e-08 Final line search alpha, max atom move = 1 1.73018e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 83.19 Neigh | 0.029071 | 0.029071 | 0.029071 | 0.0 | 1.42 Comm | 0.068201 | 0.068201 | 0.068201 | 0.0 | 3.33 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2455 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67962 ave 67962 max 67962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67962 Ave neighs/atom = 585.879 Neighbor list builds = 11 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 : 73829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73829 -11.850989 -11.850989 70.587948 -13.185637 0.34279894 224.60668 -11.850989 0 73900 -11.851505 -11.851505 -0.857786 -0.22141467 -0.85726057 -1.4946828 -11.851505 0 74000 -11.851508 -11.851508 0.34637286 0.45153374 0.14454306 0.44304178 -11.851508 0 74100 -11.851508 -11.851508 0.026449379 0.049316495 0.0066799056 0.023351736 -11.851508 0 74200 -11.851508 -11.851508 0.00099030877 0.0011021054 0.0010849972 0.00078382368 -11.851508 0 74300 -11.851508 -11.851508 -0.0006002732 -0.00042150976 -0.00040306662 -0.00097624321 -11.851508 0 74387 -11.851508 -11.851508 -1.2899481e-05 -4.5993972e-05 -5.1037955e-05 5.8333483e-05 -11.851508 0 Loop time of 1.89116 on 1 procs for 558 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.85098858 -11.8515078072 -11.8515078072 Force two-norm initial, final = 0.108024 4.41073e-08 Force max component initial, final = 0.101227 2.62901e-08 Final line search alpha, max atom move = 1 2.62901e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072287 | 0.072287 | 0.072287 | 0.0 | 3.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.013002 | 0.013002 | 0.013002 | 0.0 | 0.69 Other | | 0.2215 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 74387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74387 -11.846718 -11.846718 57.223734 -13.550175 0.87897274 184.3424 -11.846718 0 74400 -11.847017 -11.847017 12.47235 -6.2867603 31.899537 11.804275 -11.847017 0 74500 -11.847072 -11.847072 -0.044013176 0.077432801 -0.08783452 -0.12163781 -11.847072 0 74600 -11.847072 -11.847072 -0.015970011 0.0022002702 -0.021295202 -0.0288151 -11.847072 0 74700 -11.847072 -11.847072 -0.00060320268 0.0008178484 -0.002378819 -0.00024863743 -11.847072 0 74800 -11.847072 -11.847072 -3.4353417e-06 -2.3010906e-05 1.5359704e-05 -2.6548237e-06 -11.847072 0 74900 -11.847072 -11.847072 -6.8988452e-07 -5.596134e-06 4.0467393e-06 -5.2025886e-07 -11.847072 0 Loop time of 0.974118 on 1 procs for 513 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 = -11.8467176876 -11.8470719181 -11.8470719181 Force two-norm initial, final = 0.0886756 3.24567e-09 Force max component initial, final = 0.0831162 2.52418e-09 Final line search alpha, max atom move = 1 2.52418e-09 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82452 | 0.82452 | 0.82452 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 3.90 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.1107 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 74900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74900 -11.843355 -11.843355 44.974745 -11.777618 1.160865 145.54099 -11.843355 0 75000 -11.843578 -11.843578 -0.40396448 0.012281689 -2.0134195 0.78924443 -11.843578 0 75100 -11.843578 -11.843578 -0.030219543 -0.07215659 -0.080256122 0.061754082 -11.843578 0 75200 -11.843578 -11.843578 -0.054212452 -0.010511981 0.015798079 -0.16792345 -11.843578 0 75300 -11.843578 -11.843578 -0.0033347329 -0.0010645181 -0.0046485769 -0.0042911038 -11.843578 0 75400 -11.843578 -11.843578 -0.00053228385 -0.00063711129 -0.00079171674 -0.00016802353 -11.843578 0 75500 -11.843578 -11.843578 -7.6189487e-08 -3.3652146e-07 -3.4894689e-06 3.5974219e-06 -11.843578 0 75600 -11.843578 -11.843578 7.4547392e-08 5.3760858e-08 7.4137315e-08 9.5744005e-08 -11.843578 0 75694 -11.843578 -11.843578 2.9607824e-09 -6.8029307e-10 2.0458428e-09 7.5167974e-09 -11.843578 0 Loop time of 1.70698 on 1 procs for 794 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 = -11.8433546777 -11.8435784973 -11.8435784973 Force two-norm initial, final = 0.0700038 3.823e-12 Force max component initial, final = 0.0656451 3.39041e-12 Final line search alpha, max atom move = 1 3.39041e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073447 | 0.073447 | 0.073447 | 0.0 | 4.30 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.07 Other | | 0.1536 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75694 -11.840851 -11.840851 32.99373 -9.7526571 1.2480712 107.48578 -11.840851 0 75700 -11.840934 -11.840934 -4.8662544 -6.1890318 -2.3026401 -6.1070913 -11.840934 0 75800 -11.840976 -11.840976 0.017604528 -0.25134857 0.29609381 0.0080683422 -11.840976 0 75900 -11.840976 -11.840976 -0.0020825345 -0.0060486593 0.011013508 -0.011212452 -11.840976 0 76000 -11.840976 -11.840976 7.0068744e-05 0.00018197375 0.00026550357 -0.00023727109 -11.840976 0 76100 -11.840976 -11.840976 -2.0080597e-06 -1.0855479e-06 -8.7446972e-06 3.8060661e-06 -11.840976 0 76200 -11.840976 -11.840976 -1.5257975e-06 -2.3153685e-06 3.3869945e-06 -5.6490183e-06 -11.840976 0 76300 -11.840976 -11.840976 1.2902507e-06 1.8942597e-06 7.613862e-07 1.215106e-06 -11.840976 0 76400 -11.840976 -11.840976 3.0807561e-07 2.5600581e-07 3.1473021e-07 3.5349081e-07 -11.840976 0 76406 -11.840976 -11.840976 -8.9052387e-09 -8.9656825e-09 -8.2541083e-09 -9.4959254e-09 -11.840976 0 Loop time of 1.55917 on 1 procs for 712 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8408507882 -11.8409763019 -11.8409763019 Force two-norm initial, final = 0.0517498 2.93167e-11 Force max component initial, final = 0.0484947 7.59829e-12 Final line search alpha, max atom move = 0.5 3.79915e-12 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 6.71 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.03 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.1784 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76406 -11.839173 -11.839173 21.17996 -6.9025616 -0.72027116 71.162713 -11.839173 0 76500 -11.839229 -11.839229 -0.070624903 -0.055237724 0.051894498 -0.20853148 -11.839229 0 76600 -11.839229 -11.839229 -0.01516429 -0.030812165 -0.011122027 -0.003558678 -11.839229 0 76700 -11.839229 -11.839229 0.00011552646 0.00012294266 8.6758278e-05 0.00013687846 -11.839229 0 76761 -11.839229 -11.839229 -3.572086e-08 -8.8879573e-07 1.4245124e-06 -6.4287925e-07 -11.839229 0 Loop time of 1.29085 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8391729254 -11.8392291317 -11.8392291317 Force two-norm initial, final = 0.0342941 5.1382e-09 Force max component initial, final = 0.0321138 1.05584e-09 Final line search alpha, max atom move = 0.5 5.27918e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095945 | 0.095945 | 0.095945 | 0.0 | 7.43 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.05 Other | | 0.1206 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76761 -11.838298 -11.838298 10.723327 -4.2906633 -0.12352166 36.584167 -11.838298 0 76800 -11.838313 -11.838313 0.081809187 -0.32315619 0.29710798 0.27147576 -11.838313 0 76900 -11.838313 -11.838313 0.54316379 0.42298268 1.0759619 0.13054684 -11.838313 0 77000 -11.838313 -11.838313 0.0067366771 -0.035893571 0.071428238 -0.015324636 -11.838313 0 77100 -11.838313 -11.838313 0.035999634 -0.040491304 0.13817268 0.010317522 -11.838313 0 77171 -11.838313 -11.838313 -0.0059880587 -0.0062218398 -0.0049609396 -0.0067813966 -11.838313 0 Loop time of 0.799423 on 1 procs for 410 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8382978877 -11.8383132954 -11.8383132954 Force two-norm initial, final = 0.0176877 4.78811e-06 Force max component initial, final = 0.0165119 3.06071e-06 Final line search alpha, max atom move = 1 3.06071e-06 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64192 | 0.64192 | 0.64192 | 0.0 | 80.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045496 | 0.045496 | 0.045496 | 0.0 | 5.69 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.111 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77171 -11.838211 -11.838211 2.1602853 1.4489353 0.10572515 4.9261954 -11.838211 0 77200 -11.838211 -11.838211 -0.10337686 0.15895037 -0.10794418 -0.36113677 -11.838211 0 77300 -11.838211 -11.838211 -0.00043055405 -0.0010877049 0.0018278305 -0.0020317877 -11.838211 0 77400 -11.838211 -11.838211 -3.317481e-07 -2.1971197e-07 -1.2033157e-06 4.2778343e-07 -11.838211 0 77500 -11.838211 -11.838211 -4.3297308e-10 1.1672207e-09 -3.25523e-09 7.8908997e-10 -11.838211 0 77522 -11.838211 -11.838211 1.0767624e-09 9.6653477e-10 9.6271058e-10 1.3010419e-09 -11.838211 0 Loop time of 0.796365 on 1 procs for 351 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 = -11.8382106537 -11.8382109009 -11.8382109009 Force two-norm initial, final = 0.00242782 1.1211e-12 Force max component initial, final = 0.00222355 5.87258e-13 Final line search alpha, max atom move = 1 5.87258e-13 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67697 | 0.67697 | 0.67697 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 3.42 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.09132 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77522 -11.838902 -11.838902 -7.9966249 3.0741189 0.1685213 -27.232515 -11.838902 0 77600 -11.838911 -11.838911 -0.40223334 0.90079552 -0.51210514 -1.5953904 -11.838911 0 77700 -11.838911 -11.838911 0.026058214 0.1461499 0.15386523 -0.22184049 -11.838911 0 77800 -11.838911 -11.838911 0.063930433 0.082983491 0.11349144 -0.0046836372 -11.838911 0 77900 -11.838911 -11.838911 -0.0017786367 -0.0015744419 -0.0023658107 -0.0013956575 -11.838911 0 78000 -11.838911 -11.838911 -1.2012525e-06 -1.3437338e-06 -2.7442742e-06 4.8425045e-07 -11.838911 0 78100 -11.838911 -11.838911 -3.8327698e-08 -4.2439219e-08 7.9984107e-08 -1.5252798e-07 -11.838911 0 78200 -11.838911 -11.838911 -1.0948724e-08 -1.4776027e-08 -1.1372941e-08 -6.6972037e-09 -11.838911 0 78202 -11.838911 -11.838911 -2.6186545e-09 4.7890966e-09 6.0574001e-09 -1.870246e-08 -11.838911 0 Loop time of 1.3258 on 1 procs for 680 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8389017873 -11.8389107654 -11.8389107654 Force two-norm initial, final = 0.0131619 1.41076e-11 Force max component initial, final = 0.0122922 8.44189e-12 Final line search alpha, max atom move = 1 8.44189e-12 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0513 | 0.0513 | 0.0513 | 0.0 | 3.87 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.03 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1484 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78202 -11.84039 -11.84039 -18.449754 5.0653441 -0.71190168 -59.702705 -11.84039 0 78300 -11.840432 -11.840432 1.7149704 2.550737 3.4909961 -0.89682178 -11.840432 0 78400 -11.840432 -11.840432 -0.24665821 -0.25061249 -0.45026977 -0.039092377 -11.840432 0 78500 -11.840432 -11.840432 0.040283746 -0.0085225028 -0.11367598 0.24304972 -11.840432 0 78600 -11.840432 -11.840432 -0.10523159 -0.096537753 -0.095968707 -0.12318832 -11.840432 0 78700 -11.840432 -11.840432 -0.0056298401 -0.016844706 -0.017841563 0.017796748 -11.840432 0 78800 -11.840432 -11.840432 0.0075792363 0.0063635194 0.0058336913 0.010540498 -11.840432 0 78900 -11.840432 -11.840432 0.00017467966 0.0010417144 0.00092917935 -0.0014468548 -11.840432 0 78908 -11.840432 -11.840432 -1.5157344e-06 -0.00014786999 0.00013499553 8.3272639e-06 -11.840432 0 Loop time of 1.78534 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8403901417 -11.8404321572 -11.8404321572 Force two-norm initial, final = 0.0287041 3.20112e-07 Force max component initial, final = 0.0269469 6.6732e-08 Final line search alpha, max atom move = 0.5 3.3366e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 81.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075797 | 0.075797 | 0.075797 | 0.0 | 4.25 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.06 Other | | 0.2526 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78908 -11.842701 -11.842701 -27.77058 7.5103706 -0.41338352 -90.408727 -11.842701 0 79000 -11.8428 -11.8428 -0.58240555 -0.25062427 -0.067425078 -1.4291673 -11.8428 0 79100 -11.8428 -11.8428 0.02727212 -0.16344118 -0.013959806 0.25921735 -11.8428 0 79200 -11.8428 -11.8428 -0.066490573 -0.069074314 -0.11945459 -0.010942814 -11.8428 0 79300 -11.8428 -11.8428 -0.015088141 -0.065821442 -0.067506799 0.088063817 -11.8428 0 79400 -11.8428 -11.8428 -0.0055262136 0.013349476 -0.011419402 -0.018508715 -11.8428 0 79500 -11.8428 -11.8428 -0.0040380011 -0.015297127 -0.0022001163 0.0053832404 -11.8428 0 79600 -11.8428 -11.8428 -9.0621579e-05 0.0018828705 -0.0017324137 -0.00042232155 -11.8428 0 79700 -11.8428 -11.8428 6.5017074e-05 9.8895294e-05 0.00010839127 -1.2235342e-05 -11.8428 0 79800 -11.8428 -11.8428 1.3466377e-07 5.5243003e-08 -7.1103915e-08 4.1985222e-07 -11.8428 0 79900 -11.8428 -11.8428 -8.1314617e-09 -9.6135249e-09 -6.9487605e-09 -7.8320996e-09 -11.8428 0 79915 -11.8428 -11.8428 3.0512798e-09 2.2265263e-09 -1.0948554e-09 8.0221687e-09 -11.8428 0 Loop time of 1.96013 on 1 procs for 1007 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 = -11.8427014423 -11.8428001788 -11.8428001788 Force two-norm initial, final = 0.0434903 3.8335e-12 Force max component initial, final = 0.0408008 3.62033e-12 Final line search alpha, max atom move = 1 3.62033e-12 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 84.83 Neigh | 0.0051591 | 0.0051591 | 0.0051591 | 0.0 | 0.26 Comm | 0.086076 | 0.086076 | 0.086076 | 0.0 | 4.39 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.07 Other | | 0.2041 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 4 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 : 79915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79915 -11.845867 -11.845867 -38.794912 8.8113697 -2.6055893 -122.59052 -11.845867 0 80000 -11.846048 -11.846048 -0.082316922 -0.32366696 0.95214418 -0.87542799 -11.846048 0 80100 -11.84605 -11.84605 -0.025061188 -0.14573515 -0.11969574 0.19024732 -11.84605 0 80200 -11.84605 -11.84605 -0.078371114 -0.18450828 -0.036808312 -0.013796747 -11.84605 0 80300 -11.84605 -11.84605 0.010877229 0.010069604 0.0098367679 0.012725315 -11.84605 0 80400 -11.84605 -11.84605 0.007120451 0.0041046429 0.0075404044 0.0097163057 -11.84605 0 80500 -11.84605 -11.84605 0.0010155041 0.0013990892 0.00040895879 0.0012384643 -11.84605 0 80600 -11.84605 -11.84605 0.00069675866 0.0010000148 0.00040569509 0.00068456609 -11.84605 0 80635 -11.84605 -11.84605 9.4325232e-07 1.0324716e-06 7.3765691e-07 1.0596285e-06 -11.84605 0 Loop time of 1.16753 on 1 procs for 720 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 = -11.8458671482 -11.8460496243 -11.8460496243 Force two-norm initial, final = 0.0588826 2.17497e-08 Force max component initial, final = 0.0553131 5.5548e-09 Final line search alpha, max atom move = 0.5 2.7774e-09 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97155 | 0.97155 | 0.97155 | 0.0 | 83.21 Neigh | 0.0092621 | 0.0092621 | 0.0092621 | 0.0 | 0.79 Comm | 0.051222 | 0.051222 | 0.051222 | 0.0 | 4.39 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.04 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.08 Other | | 0.1341 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 7 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 : 80635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80635 -11.849937 -11.849937 -47.343814 10.943067 -0.53400383 -152.4405 -11.849937 0 80700 -11.850218 -11.850218 -3.0787713 2.0787467 -0.31483817 -11.000223 -11.850218 0 80800 -11.850225 -11.850225 -0.74807983 -1.20243 -1.13453 0.092720515 -11.850225 0 80900 -11.850226 -11.850226 -0.43941456 -0.92786178 -0.28662488 -0.10375703 -11.850226 0 81000 -11.850226 -11.850226 0.0045848459 -0.015677256 0.020903343 0.0085284509 -11.850226 0 81100 -11.850226 -11.850226 0.0016449383 0.00079133419 0.0010036462 0.0031398344 -11.850226 0 81200 -11.850226 -11.850226 7.5164593e-05 -0.0002950724 -6.8016753e-05 0.00058858293 -11.850226 0 81300 -11.850226 -11.850226 6.4058268e-05 -5.4193015e-05 0.00013051996 0.00011584786 -11.850226 0 81341 -11.850226 -11.850226 -3.937495e-09 -1.7999411e-07 3.8404233e-07 -2.1586071e-07 -11.850226 0 Loop time of 1.47733 on 1 procs for 706 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8499367617 -11.8502261582 -11.8502261582 Force two-norm initial, final = 0.0732674 9.837e-09 Force max component initial, final = 0.0687624 2.33328e-09 Final line search alpha, max atom move = 0.5 1.16664e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 80.04 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 1.14 Comm | 0.057473 | 0.057473 | 0.057473 | 0.0 | 3.89 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.07 Other | | 0.2191 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 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 : 81341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81341 -11.854957 -11.854957 -57.453136 10.760534 -0.42686916 -182.69307 -11.854957 0 81400 -11.85537 -11.85537 6.4813196 -4.0496947 15.036397 8.4572566 -11.85537 0 81500 -11.855382 -11.855382 -0.032891835 -0.37652834 -0.088620467 0.3664733 -11.855382 0 81600 -11.855382 -11.855382 0.0072260395 0.016285589 -0.0053280971 0.010720626 -11.855382 0 81700 -11.855382 -11.855382 -0.0043265244 -0.019757647 -0.019154696 0.02593277 -11.855382 0 81800 -11.855382 -11.855382 -0.003435672 -0.0029832979 -0.0097154185 0.0023917005 -11.855382 0 81900 -11.855382 -11.855382 -0.00023021063 -0.00019514078 -0.00052623026 3.0739163e-05 -11.855382 0 82000 -11.855382 -11.855382 -0.00043564635 -0.00058597973 -0.00056091009 -0.00016004923 -11.855382 0 82077 -11.855382 -11.855382 6.9823397e-07 4.8648779e-06 -2.0272071e-06 -7.4296894e-07 -11.855382 0 Loop time of 1.96297 on 1 procs for 736 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.854957265 -11.8553816008 -11.8553816008 Force two-norm initial, final = 0.0877826 4.49721e-09 Force max component initial, final = 0.0823805 2.19269e-09 Final line search alpha, max atom move = 0.5 1.09634e-09 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 82.48 Neigh | 0.025728 | 0.025728 | 0.025728 | 0.0 | 1.31 Comm | 0.07155 | 0.07155 | 0.07155 | 0.0 | 3.64 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.07 Other | | 0.2449 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 17 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 : 82077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82077 -11.860984 -11.860984 -67.165061 10.235247 -0.14160021 -211.58883 -11.860984 0 82100 -11.861503 -11.861503 -11.364004 1.1786284 -7.6400314 -27.63061 -11.861503 0 82200 -11.861567 -11.861567 -0.17374654 -0.92468701 1.2990968 -0.89564939 -11.861567 0 82300 -11.861568 -11.861568 0.094772203 -0.0025031297 0.1661358 0.12068394 -11.861568 0 82400 -11.861568 -11.861568 0.0011063778 0.065902912 -0.063050145 0.00046636686 -11.861568 0 82500 -11.861568 -11.861568 0.0055821026 -0.00086733131 0.011852059 0.0057615804 -11.861568 0 82537 -11.861568 -11.861568 -0.0075327598 -0.0036169629 -0.0096932257 -0.0092880909 -11.861568 0 Loop time of 1.68578 on 1 procs for 460 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8609843543 -11.8615677178 -11.8615677178 Force two-norm initial, final = 0.101708 6.61009e-06 Force max component initial, final = 0.095371 4.36725e-06 Final line search alpha, max atom move = 1 4.36725e-06 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 78.66 Neigh | 0.072705 | 0.072705 | 0.072705 | 0.0 | 4.31 Comm | 0.072534 | 0.072534 | 0.072534 | 0.0 | 4.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.2136 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 31 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 : 82537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82537 -11.868053 -11.868053 -77.32935 7.101001 0.25976189 -239.34881 -11.868053 0 82600 -11.868802 -11.868802 2.8914737 -0.57011204 6.1833314 3.0612017 -11.868802 0 82700 -11.868818 -11.868818 0.54667545 0.80359841 0.81339945 0.023028496 -11.868818 0 82800 -11.868818 -11.868818 0.040223681 -0.18791441 0.3583197 -0.049734245 -11.868818 0 82900 -11.868818 -11.868818 0.0018176823 0.0016578226 0.0013279669 0.0024672573 -11.868818 0 83000 -11.868818 -11.868818 0.0006336145 0.0023928601 0.0021819689 -0.0026739855 -11.868818 0 83011 -11.868818 -11.868818 0.0022821953 0.00014881036 0.0031745396 0.003523236 -11.868818 0 Loop time of 0.981969 on 1 procs for 474 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 = -11.8680525058 -11.8688181066 -11.8688181066 Force two-norm initial, final = 0.115074 2.17007e-06 Force max component initial, final = 0.107832 1.58732e-06 Final line search alpha, max atom move = 1 1.58732e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81781 | 0.81781 | 0.81781 | 0.0 | 83.28 Neigh | 0.015586 | 0.015586 | 0.015586 | 0.0 | 1.59 Comm | 0.051688 | 0.051688 | 0.051688 | 0.0 | 5.26 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.09602 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 11 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 : 83011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83011 -11.876169 -11.876169 -86.910641 2.0143665 1.3912785 -264.13757 -11.876169 0 83100 -11.877117 -11.877117 0.087911746 0.60983598 0.48762563 -0.83372637 -11.877117 0 83200 -11.87712 -11.87712 -0.011886654 -0.049351545 0.046868418 -0.033176834 -11.87712 0 83300 -11.87712 -11.87712 -0.0013727831 -0.00095749497 -0.0061310029 0.0029701484 -11.87712 0 83400 -11.87712 -11.87712 4.0518857e-05 5.7915806e-05 -5.1025821e-05 0.00011466659 -11.87712 0 83500 -11.87712 -11.87712 2.7369472e-06 8.7954145e-06 -8.0579132e-06 7.4733403e-06 -11.87712 0 83600 -11.87712 -11.87712 4.5251166e-08 4.2875836e-08 5.3450546e-08 3.9427115e-08 -11.87712 0 83636 -11.87712 -11.87712 4.8621416e-09 1.7085555e-08 5.3297783e-09 -7.8289085e-09 -11.87712 0 Loop time of 1.43145 on 1 procs for 625 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 = -11.8761686377 -11.8771204352 -11.8771204352 Force two-norm initial, final = 0.127079 8.87468e-12 Force max component initial, final = 0.118936 7.68801e-12 Final line search alpha, max atom move = 1 7.68801e-12 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 84.43 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 1.33 Comm | 0.055535 | 0.055535 | 0.055535 | 0.0 | 3.88 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.07 Other | | 0.1469 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 14 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 : 83636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83636 -11.885232 -11.885232 -94.142574 -4.2621664 4.3632748 -282.52883 -11.885232 0 83700 -11.886337 -11.886337 2.4419194 3.4600904 -3.2023878 7.0680555 -11.886337 0 83800 -11.88635 -11.88635 -0.26554092 -0.20370085 -0.32445229 -0.26846963 -11.88635 0 83900 -11.88635 -11.88635 0.0107919 0.006513489 0.021201214 0.004660999 -11.88635 0 83965 -11.88635 -11.88635 0.00019759131 0.00016274703 -0.0001284183 0.0005584452 -11.88635 0 Loop time of 0.58962 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8852322389 -11.8863502022 -11.8863502022 Force two-norm initial, final = 0.136149 3.26602e-07 Force max component initial, final = 0.127142 2.5132e-07 Final line search alpha, max atom move = 1 2.5132e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47326 | 0.47326 | 0.47326 | 0.0 | 80.27 Neigh | 0.017693 | 0.017693 | 0.017693 | 0.0 | 3.00 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 4.67 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.07053 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 14 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 : 83965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83965 -11.894993 -11.894993 -98.914451 -14.006265 8.710158 -291.44725 -11.894993 0 84000 -11.896137 -11.896137 -13.356239 -20.84236 -37.794468 18.568111 -11.896137 0 84100 -11.896214 -11.896214 -0.28105217 -0.35904011 -0.54885027 0.064733879 -11.896214 0 84200 -11.896215 -11.896215 -0.0012777375 0.015108606 -0.093083553 0.074141734 -11.896215 0 84300 -11.896215 -11.896215 -0.020707218 -0.0088603197 -0.029416562 -0.023844773 -11.896215 0 84400 -11.896215 -11.896215 -0.0012223734 -0.0017600453 -0.0020626823 0.00015560753 -11.896215 0 84500 -11.896215 -11.896215 -0.0010819694 -0.0025942989 -0.00026201323 -0.00038959606 -11.896215 0 84535 -11.896215 -11.896215 0.0011819827 0.00093774809 -0.00072356948 0.0033317695 -11.896215 0 Loop time of 1.3722 on 1 procs for 570 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8949930455 -11.896215102 -11.896215102 Force two-norm initial, final = 0.140836 1.74656e-06 Force max component initial, final = 0.131073 1.49852e-06 Final line search alpha, max atom move = 1 1.49852e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 81.42 Neigh | 0.03177 | 0.03177 | 0.03177 | 0.0 | 2.32 Comm | 0.077636 | 0.077636 | 0.077636 | 0.0 | 5.66 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.07 Other | | 0.1444 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 21 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 : 84535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84535 -11.904951 -11.904951 -98.646453 -26.617898 15.617067 -284.93853 -11.904951 0 84600 -11.906113 -11.906113 -1.3858929 -17.834304 13.61134 0.065285204 -11.906113 0 84700 -11.906136 -11.906136 -0.15511429 0.61686273 -0.78669932 -0.29550626 -11.906136 0 84800 -11.906136 -11.906136 0.00628744 -0.090448067 0.13013006 -0.020819674 -11.906136 0 84900 -11.906136 -11.906136 0.022044184 0.025432581 0.016242264 0.024457706 -11.906136 0 85000 -11.906136 -11.906136 0.005545669 0.0073340761 0.00052218019 0.0087807506 -11.906136 0 85100 -11.906136 -11.906136 0.0015626065 0.011647117 -0.00063395899 -0.0063253389 -11.906136 0 85200 -11.906136 -11.906136 -0.00054110376 -0.00021972691 -0.00067359406 -0.00072999031 -11.906136 0 85211 -11.906136 -11.906136 0.00047798367 -9.3146388e-05 0.0019388451 -0.00041174767 -11.906136 0 Loop time of 1.61642 on 1 procs for 676 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9049507962 -11.9061360315 -11.9061360315 Force two-norm initial, final = 0.13844 9.31727e-07 Force max component initial, final = 0.128065 8.7089e-07 Final line search alpha, max atom move = 1 8.7089e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 79.36 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 1.13 Comm | 0.085412 | 0.085412 | 0.085412 | 0.0 | 5.28 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.2284 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 11 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 : 85211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85211 -11.914231 -11.914231 -92.290563 -42.130939 24.897876 -259.63862 -11.914231 0 85300 -11.915191 -11.915191 4.2397873 2.3271681 12.662878 -2.2706843 -11.915191 0 85400 -11.915205 -11.915205 -0.028117956 -0.16118035 -1.8382266 1.9150531 -11.915205 0 85500 -11.915205 -11.915205 -0.025398391 -0.12930648 0.0034953718 0.049615933 -11.915205 0 85600 -11.915205 -11.915205 0.00031880458 -0.00047107123 0.00081394623 0.00061353875 -11.915205 0 85700 -11.915205 -11.915205 0.0029872802 -0.0015871866 -0.00066856806 0.011217595 -11.915205 0 85800 -11.915205 -11.915205 5.9444799e-05 -0.00022386072 6.4220936e-06 0.00039577303 -11.915205 0 85900 -11.915205 -11.915205 -7.4216051e-07 -4.9736666e-06 -1.0870275e-05 1.361746e-05 -11.915205 0 86000 -11.915205 -11.915205 -2.1462402e-06 3.1893614e-08 -6.9268967e-07 -5.7779247e-06 -11.915205 0 86100 -11.915205 -11.915205 -1.1969993e-07 2.5963245e-07 1.0898638e-07 -7.2771862e-07 -11.915205 0 86198 -11.915205 -11.915205 -1.7843999e-10 -1.999575e-09 -1.5763245e-09 3.0405795e-09 -11.915205 0 Loop time of 2.54943 on 1 procs for 987 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 = -11.9142308477 -11.9152053358 -11.9152053358 Force two-norm initial, final = 0.127415 3.4657e-12 Force max component initial, final = 0.116624 1.36593e-12 Final line search alpha, max atom move = 1 1.36593e-12 Iterations, force evaluations = 987 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0954 | 2.0954 | 2.0954 | 0.0 | 82.19 Neigh | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.89 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 6.95 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.02 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.07 Other | | 0.2518 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 17 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 : 86198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86198 -11.921694 -11.921694 -72.837891 -56.718775 39.117916 -200.91281 -11.921694 0 86200 -11.921738 -11.921738 -48.921355 -58.853075 -95.998833 8.087842 -11.921738 0 86300 -11.922281 -11.922281 5.532182 8.250234 -0.14969841 8.4960105 -11.922281 0 86400 -11.922282 -11.922282 0.23408985 0.12026391 -0.064990523 0.64699616 -11.922282 0 86500 -11.922282 -11.922282 0.027736278 0.0020175207 -0.0037884346 0.084979749 -11.922282 0 86600 -11.922282 -11.922282 -0.0020504685 -0.0025181036 -0.0014632972 -0.0021700048 -11.922282 0 86614 -11.922282 -11.922282 3.3316376e-05 -6.7458159e-06 -5.9111942e-05 0.00016580689 -11.922282 0 Loop time of 1.49546 on 1 procs for 416 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9216941412 -11.9222823635 -11.9222823635 Force two-norm initial, final = 0.102144 1.25351e-07 Force max component initial, final = 0.0901984 7.44459e-08 Final line search alpha, max atom move = 0.5 3.7223e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 83.77 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.73 Comm | 0.051717 | 0.051717 | 0.051717 | 0.0 | 3.46 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.016813 | 0.016813 | 0.016813 | 0.0 | 1.12 Other | | 0.1629 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 8 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 : 86614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86614 -11.926204 -11.926204 -45.439688 -71.221073 54.007075 -119.10507 -11.926204 0 86700 -11.926405 -11.926405 -2.1376104 3.2146315 -1.815246 -7.8122167 -11.926405 0 86800 -11.926408 -11.926408 0.11637304 0.20517628 0.02023767 0.12370518 -11.926408 0 86900 -11.926408 -11.926408 0.028310198 -0.01825434 0.073831996 0.029352937 -11.926408 0 87000 -11.926408 -11.926408 0.00085577667 -0.00044971117 0.00010069025 0.0029163509 -11.926408 0 87100 -11.926408 -11.926408 7.8614531e-06 1.0417611e-05 1.0218469e-05 2.9482802e-06 -11.926408 0 87195 -11.926408 -11.926408 -1.7321329e-08 -1.5451076e-08 -1.0832117e-08 -2.5680794e-08 -11.926408 0 Loop time of 1.37592 on 1 procs for 581 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9262037318 -11.9264076672 -11.9264076672 Force two-norm initial, final = 0.0702986 1.56542e-11 Force max component initial, final = 0.0534504 1.15254e-11 Final line search alpha, max atom move = 1 1.15254e-11 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1331 | 1.1331 | 1.1331 | 0.0 | 82.35 Neigh | 0.030693 | 0.030693 | 0.030693 | 0.0 | 2.23 Comm | 0.053499 | 0.053499 | 0.053499 | 0.0 | 3.89 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.08 Other | | 0.1573 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 11 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 : 87195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87195 -11.92726 -11.92726 -9.4415476 -71.993671 68.248252 -24.579223 -11.92726 0 87200 -11.927273 -11.927273 -6.2894358 -19.799686 -10.129586 11.060965 -11.927273 0 87300 -11.927276 -11.927276 -0.064275908 -0.18108184 0.10795997 -0.11970586 -11.927276 0 87400 -11.927276 -11.927276 0.00065052762 -0.00057528458 0.0013921926 0.0011346748 -11.927276 0 87500 -11.927276 -11.927276 -1.2558128e-05 -2.0316034e-05 3.3354207e-06 -2.0693771e-05 -11.927276 0 87600 -11.927276 -11.927276 6.1702479e-07 4.0710547e-07 5.2048489e-07 9.2348402e-07 -11.927276 0 87695 -11.927276 -11.927276 9.2270295e-09 1.0854127e-08 4.1150521e-09 1.2711909e-08 -11.927276 0 Loop time of 1.03271 on 1 procs for 500 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 = -11.9272598677 -11.9272762657 -11.9272762657 Force two-norm initial, final = 0.0460852 8.22646e-12 Force max component initial, final = 0.0323011 5.70348e-12 Final line search alpha, max atom move = 1 5.70348e-12 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84967 | 0.84967 | 0.84967 | 0.0 | 82.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041393 | 0.041393 | 0.041393 | 0.0 | 4.01 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.1406 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87695 -11.924923 -11.924923 25.93659 4.9156383 3.9429077 68.951224 -11.924923 0 87700 -11.924964 -11.924964 -43.446396 -42.874568 -43.894345 -43.570274 -11.924964 0 87800 -11.924986 -11.924986 -0.0092597794 -0.028498624 0.0092221339 -0.0085028481 -11.924986 0 87900 -11.924986 -11.924986 -0.013679672 0.0020689963 -0.036286692 -0.0068213211 -11.924986 0 87977 -11.924986 -11.924986 -0.0060206432 -0.016308195 0.0074625467 -0.0092162814 -11.924986 0 Loop time of 0.727782 on 1 procs for 282 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9249229847 -11.9249858986 -11.9249858986 Force two-norm initial, final = 0.0336542 9.6389e-06 Force max component initial, final = 0.0309347 7.3176e-06 Final line search alpha, max atom move = 1 7.3176e-06 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61846 | 0.61846 | 0.61846 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 3.44 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.08371 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 87977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87977 -11.922573 -11.922573 27.002034 -64.22841 72.592607 72.641905 -11.922573 0 88000 -11.922643 -11.922643 0.36587977 -7.2952445 -2.1220908 10.514975 -11.922643 0 88100 -11.922649 -11.922649 0.007173316 0.3595354 -0.0381617 -0.29985375 -11.922649 0 88200 -11.922649 -11.922649 0.10031478 -0.0083153247 0.12953151 0.17972816 -11.922649 0 88300 -11.922649 -11.922649 -0.029482143 -0.045929416 0.036036652 -0.078553666 -11.922649 0 88400 -11.922649 -11.922649 -0.0009332183 -0.0025206573 -0.0037460819 0.0034670843 -11.922649 0 88500 -11.922649 -11.922649 3.6770278e-05 4.5255502e-05 5.4598003e-05 1.045733e-05 -11.922649 0 88600 -11.922649 -11.922649 -1.9703491e-05 -1.1704324e-05 -1.756931e-05 -2.9836839e-05 -11.922649 0 88700 -11.922649 -11.922649 -1.5739845e-07 -2.6801988e-06 1.6738792e-06 5.3412424e-07 -11.922649 0 88800 -11.922649 -11.922649 -2.6853433e-07 -3.8233144e-07 -1.093907e-06 6.7063543e-07 -11.922649 0 88856 -11.922649 -11.922649 -2.1737947e-07 -2.1688488e-07 -1.3823976e-07 -2.9701378e-07 -11.922649 0 Loop time of 1.9948 on 1 procs for 879 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 = -11.9225734767 -11.9226489414 -11.9226489414 Force two-norm initial, final = 0.0560056 1.87766e-10 Force max component initial, final = 0.0325944 1.33265e-10 Final line search alpha, max atom move = 1 1.33265e-10 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6018 | 1.6018 | 1.6018 | 0.0 | 80.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 5.13 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.09 Other | | 0.2883 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 88856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88856 -11.918647 -11.918647 45.653216 -56.463306 71.233493 122.18946 -11.918647 0 88900 -11.918828 -11.918828 -2.8279387 0.74302407 -4.7869898 -4.4398502 -11.918828 0 89000 -11.918836 -11.918836 -0.19433146 -0.087293567 -0.18266496 -0.31303587 -11.918836 0 89094 -11.918836 -11.918836 0.0015813636 0.00038394125 0.00018073692 0.0041794127 -11.918836 0 Loop time of 0.555068 on 1 procs for 238 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 = -11.918647135 -11.9188356759 -11.9188356759 Force two-norm initial, final = 0.0719005 3.02355e-06 Force max component initial, final = 0.0548332 1.87543e-06 Final line search alpha, max atom move = 1 1.87543e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 3.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.0603 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 89094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89094 -11.914277 -11.914277 52.092231 -46.842962 62.909139 140.21051 -11.914277 0 89100 -11.914443 -11.914443 8.879296 -12.606204 40.230813 -0.98672023 -11.914443 0 89200 -11.914516 -11.914516 1.0141382 0.8254771 1.6521239 0.56481351 -11.914516 0 89300 -11.914517 -11.914517 0.00085081313 0.0038181702 0.0042087998 -0.0054745305 -11.914517 0 89400 -11.914517 -11.914517 0.0013811431 0.0016118749 -0.012779368 0.015310922 -11.914517 0 89449 -11.914517 -11.914517 -4.6575253e-06 -0.0002730888 0.00058547995 -0.00032636373 -11.914517 0 Loop time of 0.944772 on 1 procs for 355 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.914277159 -11.9145165117 -11.9145165117 Force two-norm initial, final = 0.0764775 8.15211e-07 Force max component initial, final = 0.0629336 2.62829e-07 Final line search alpha, max atom move = 0.5 1.31415e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.743 | 0.743 | 0.743 | 0.0 | 78.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0905 | 0.0905 | 0.0905 | 0.0 | 9.58 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.09 Other | | 0.1103 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89449 -11.910164 -11.910164 49.437344 -38.676267 52.596565 134.39173 -11.910164 0 89500 -11.910378 -11.910378 -2.250387 -11.674204 -3.3638161 8.2868589 -11.910378 0 89600 -11.910383 -11.910383 0.16318861 0.1705259 0.34489354 -0.025853608 -11.910383 0 89700 -11.910383 -11.910383 0.038187643 0.026034437 0.13186085 -0.043332361 -11.910383 0 89800 -11.910383 -11.910383 0.0027445296 0.00057363792 0.0049308229 0.002729128 -11.910383 0 89900 -11.910383 -11.910383 0.00051830875 -0.001426638 0.0027320895 0.00024947469 -11.910383 0 90000 -11.910383 -11.910383 0.00019243394 -0.00016388412 0.00062418225 0.0001170037 -11.910383 0 90100 -11.910383 -11.910383 0.00046949671 0.00067382125 0.00023071235 0.00050395655 -11.910383 0 90160 -11.910383 -11.910383 -1.2037457e-06 -2.6574112e-08 -3.4238099e-06 -1.608532e-07 -11.910383 0 Loop time of 2.2787 on 1 procs for 711 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9101642551 -11.9103826709 -11.9103826709 Force two-norm initial, final = 0.0713685 3.73925e-08 Force max component initial, final = 0.0603367 6.85835e-09 Final line search alpha, max atom move = 0.5 3.42917e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8847 | 1.8847 | 1.8847 | 0.0 | 82.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 4.90 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.02 Modify | 0.0057099 | 0.0057099 | 0.0057099 | 0.0 | 0.25 Other | | 0.2763 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90160 -11.906705 -11.906705 42.49151 -28.779488 42.101746 114.15227 -11.906705 0 90200 -11.906857 -11.906857 0.41404398 4.2236131 -3.4292253 0.44774419 -11.906857 0 90300 -11.906863 -11.906863 0.29907501 0.94444265 0.83227445 -0.87949208 -11.906863 0 90400 -11.906863 -11.906863 0.067663186 -0.40519108 0.88440312 -0.27622248 -11.906863 0 90500 -11.906863 -11.906863 -0.014221719 -0.039272421 0.11960129 -0.12299402 -11.906863 0 90600 -11.906863 -11.906863 -0.002634049 -0.005325642 -0.0016313113 -0.00094519382 -11.906863 0 90700 -11.906863 -11.906863 -0.0019885741 -0.0039096911 -0.0011391858 -0.00091684544 -11.906863 0 90800 -11.906863 -11.906863 -2.7920629e-05 -3.8578909e-05 -1.5173846e-05 -3.0009131e-05 -11.906863 0 90866 -11.906863 -11.906863 2.1180914e-09 1.2485542e-07 -1.460641e-07 2.7562958e-08 -11.906863 0 Loop time of 1.56486 on 1 procs for 706 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.906704783 -11.9068634905 -11.9068634905 Force two-norm initial, final = 0.0598343 4.50302e-10 Force max component initial, final = 0.0512622 8.37267e-11 Final line search alpha, max atom move = 0.5 4.18633e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057129 | 0.057129 | 0.057129 | 0.0 | 3.65 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.07 Other | | 0.1539 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90866 -11.904105 -11.904105 31.4748 -20.559463 29.248467 85.735394 -11.904105 0 90900 -11.904192 -11.904192 -5.859395 -4.0972747 -5.7166504 -7.7642597 -11.904192 0 91000 -11.904195 -11.904195 -0.012874478 0.29311743 0.57663401 -0.90837487 -11.904195 0 91100 -11.904196 -11.904196 0.577265 0.40685173 0.24994082 1.0750025 -11.904196 0 91200 -11.904196 -11.904196 0.38681641 0.41056796 0.41277018 0.3371111 -11.904196 0 91300 -11.904196 -11.904196 -0.010682007 -0.0097711566 -0.0081256435 -0.014149222 -11.904196 0 91400 -11.904196 -11.904196 -0.0082016622 -0.011976538 -0.0042605609 -0.008367888 -11.904196 0 91500 -11.904196 -11.904196 -0.0013700704 -0.0015383115 -0.0038823204 0.0013104209 -11.904196 0 91594 -11.904196 -11.904196 -4.3169722e-08 -3.6295482e-07 -3.4782522e-07 5.8127088e-07 -11.904196 0 Loop time of 1.96338 on 1 procs for 728 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9041052402 -11.9041959849 -11.9041959849 Force two-norm initial, final = 0.0445257 1.04636e-08 Force max component initial, final = 0.0385092 2.25088e-09 Final line search alpha, max atom move = 0.5 1.12544e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6244 | 1.6244 | 1.6244 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086566 | 0.086566 | 0.086566 | 0.0 | 4.41 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.03 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.08 Other | | 0.2504 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 91594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91594 -11.902475 -11.902475 19.383778 -13.085897 17.39632 53.840913 -11.902475 0 91600 -11.9025 -11.9025 0.44494717 -5.8236679 7.360688 -0.2021787 -11.9025 0 91700 -11.902511 -11.902511 0.021333742 0.20952326 -0.33684027 0.19131824 -11.902511 0 91800 -11.902511 -11.902511 0.077768785 -0.034417957 0.082857339 0.18486697 -11.902511 0 91900 -11.902511 -11.902511 0.014532213 0.020088904 0.014247288 0.0092604457 -11.902511 0 91949 -11.902511 -11.902511 -4.3854872e-06 7.8554332e-05 -0.00013922454 4.7513749e-05 -11.902511 0 Loop time of 0.993492 on 1 procs for 355 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9024750403 -11.9025113338 -11.9025113338 Force two-norm initial, final = 0.027853 8.28505e-07 Force max component initial, final = 0.0241872 1.69833e-07 Final line search alpha, max atom move = 0.5 8.49163e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81 | 0.81 | 0.81 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056298 | 0.056298 | 0.056298 | 0.0 | 5.67 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.1261 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91949 -11.901867 -11.901867 8.6491834 -4.3770145 8.5177563 21.806808 -11.901867 0 92000 -11.901872 -11.901872 -0.079284794 0.093886216 -0.14158684 -0.19015375 -11.901872 0 92100 -11.901872 -11.901872 -0.035507676 -0.028572012 -0.058784625 -0.01916639 -11.901872 0 92200 -11.901872 -11.901872 -0.0036805819 -0.00048177083 -0.0032266878 -0.0073332871 -11.901872 0 92300 -11.901872 -11.901872 -0.0008792487 -0.001740458 8.1654151e-05 -0.00097894222 -11.901872 0 92400 -11.901872 -11.901872 -0.00018086193 -0.00017517858 -0.00018949331 -0.00017791391 -11.901872 0 92500 -11.901872 -11.901872 -9.3631947e-08 -5.9085893e-06 4.6626397e-06 9.6505377e-07 -11.901872 0 92600 -11.901872 -11.901872 2.333292e-06 1.7126086e-06 2.8249914e-06 2.4622758e-06 -11.901872 0 92690 -11.901872 -11.901872 -3.083835e-08 -2.0973518e-08 -4.7481803e-08 -2.4059728e-08 -11.901872 0 Loop time of 1.99529 on 1 procs for 741 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9018665462 -11.9018722329 -11.9018722329 Force two-norm initial, final = 0.0113499 1.02891e-10 Force max component initial, final = 0.00979738 2.13334e-11 Final line search alpha, max atom move = 0.5 1.06667e-11 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 81.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12082 | 0.12082 | 0.12082 | 0.0 | 6.06 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.02 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.08 Other | | 0.2562 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92690 -11.902285 -11.902285 -5.0301858 2.081597 -4.3209674 -12.851187 -11.902285 0 92700 -11.902287 -11.902287 -0.73126647 -0.91038701 -0.59790919 -0.6855032 -11.902287 0 92800 -11.902287 -11.902287 0.003914324 -0.0011949642 0.0075605813 0.0053773549 -11.902287 0 92900 -11.902287 -11.902287 -1.2926053e-05 1.4518021e-05 -7.97694e-05 2.6473219e-05 -11.902287 0 93000 -11.902287 -11.902287 1.0006513e-06 1.4399023e-06 5.0481009e-08 1.5115706e-06 -11.902287 0 93100 -11.902287 -11.902287 2.1456951e-08 2.9420349e-07 -5.2884321e-08 -1.7694831e-07 -11.902287 0 93200 -11.902287 -11.902287 -2.3810132e-10 -2.7901293e-10 1.5220361e-10 -5.8749465e-10 -11.902287 0 93217 -11.902287 -11.902287 -2.655337e-10 -2.4123566e-10 -3.0968144e-10 -2.4568402e-10 -11.902287 0 Loop time of 2.00459 on 1 procs for 527 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9022848722 -11.9022869001 -11.9022869001 Force two-norm initial, final = 0.00655743 3.02599e-13 Force max component initial, final = 0.00577405 1.39137e-13 Final line search alpha, max atom move = 1 1.39137e-13 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 80.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18252 | 0.18252 | 0.18252 | 0.0 | 9.10 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.06 Other | | 0.2065 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93217 -11.903725 -11.903725 -16.79154 10.140962 -15.031342 -45.48424 -11.903725 0 93300 -11.903751 -11.903751 0.031484103 0.63233984 -0.22350071 -0.31438682 -11.903751 0 93400 -11.903751 -11.903751 0.055822183 0.1848107 -0.17935743 0.16201328 -11.903751 0 93500 -11.903751 -11.903751 -0.036935394 -0.053134767 -0.039313489 -0.018357927 -11.903751 0 93600 -11.903751 -11.903751 0.0022783005 0.0027594862 0.0030204724 0.001054943 -11.903751 0 93698 -11.903751 -11.903751 -1.0273044e-05 3.8726363e-05 0.000263541 -0.0003330865 -11.903751 0 Loop time of 1.86986 on 1 procs for 481 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 = -11.9037250476 -11.9037511328 -11.9037511328 Force two-norm initial, final = 0.0234103 2.36825e-07 Force max component initial, final = 0.0204356 1.49654e-07 Final line search alpha, max atom move = 1 1.49654e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 80.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08126 | 0.08126 | 0.08126 | 0.0 | 4.35 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.2885 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 93698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93698 -11.906144 -11.906144 -26.591132 19.307609 -25.20008 -73.880925 -11.906144 0 93700 -11.90615 -11.90615 -17.122848 -33.442164 -18.911135 0.98475458 -11.90615 0 93800 -11.906217 -11.906217 -0.47034281 0.051878518 -1.0438799 -0.4190271 -11.906217 0 93900 -11.906217 -11.906217 -0.013572586 -0.0010628109 -0.017739338 -0.021915609 -11.906217 0 94000 -11.906217 -11.906217 2.7250199e-05 0.00022856282 0.0022642578 -0.00241107 -11.906217 0 94100 -11.906217 -11.906217 0.00052406464 0.0006630929 0.00092386537 -1.4764341e-05 -11.906217 0 94155 -11.906217 -11.906217 1.9378902e-05 -2.6723923e-05 1.0689567e-05 7.4171062e-05 -11.906217 0 Loop time of 1.45607 on 1 procs for 457 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9061442592 -11.9062166972 -11.9062166972 Force two-norm initial, final = 0.0385053 3.58895e-08 Force max component initial, final = 0.0331909 3.33221e-08 Final line search alpha, max atom move = 1 3.33221e-08 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096188 | 0.096188 | 0.096188 | 0.0 | 6.61 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.07 Other | | 0.1606 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94155 -11.909445 -11.909445 -37.229415 24.592422 -35.844841 -100.43583 -11.909445 0 94200 -11.909576 -11.909576 1.0953894 -0.82162972 3.0459193 1.0618787 -11.909576 0 94300 -11.909579 -11.909579 -0.016681306 -0.017334692 -0.30136092 0.26865169 -11.909579 0 94389 -11.909579 -11.909579 -8.4896929e-05 -0.00083600384 -0.00054410744 0.0011254205 -11.909579 0 Loop time of 0.426941 on 1 procs for 234 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 = -11.9094446819 -11.9095793209 -11.9095793209 Force two-norm initial, final = 0.0523554 7.77081e-07 Force max component initial, final = 0.0451142 5.05537e-07 Final line search alpha, max atom move = 1 5.05537e-07 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35475 | 0.35475 | 0.35475 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 4.56 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.08 Other | | 0.05227 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 94389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94389 -11.913434 -11.913434 -43.417617 33.286323 -45.473128 -118.06604 -11.913434 0 94400 -11.913589 -11.913589 -1.3110422 -0.091007239 -1.2356925 -2.6064268 -11.913589 0 94500 -11.913626 -11.913626 -0.19874161 -0.091564301 0.061071253 -0.56573177 -11.913626 0 94600 -11.913626 -11.913626 0.0066654943 0.093198034 0.023715294 -0.096916845 -11.913626 0 94700 -11.913626 -11.913626 0.072549735 0.0069590593 -0.0096350191 0.22032516 -11.913626 0 94800 -11.913626 -11.913626 0.022854903 0.06506169 -0.0060177671 0.0095207859 -11.913626 0 94900 -11.913626 -11.913626 0.006634881 0.0040452531 0.0087002016 0.0071591881 -11.913626 0 95000 -11.913626 -11.913626 0.00014071993 6.5072868e-05 0.00011142799 0.00024565893 -11.913626 0 95100 -11.913626 -11.913626 -5.622286e-05 8.0825234e-06 -7.9225126e-05 -9.7525977e-05 -11.913626 0 95181 -11.913626 -11.913626 1.7626736e-06 6.8929931e-06 -9.1497353e-07 -6.8999866e-07 -11.913626 0 Loop time of 1.99362 on 1 procs for 792 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9134337713 -11.9136260807 -11.9136260807 Force two-norm initial, final = 0.0625562 3.17113e-09 Force max component initial, final = 0.0530229 3.09456e-09 Final line search alpha, max atom move = 1 3.09456e-09 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6174 | 1.6174 | 1.6174 | 0.0 | 81.13 Neigh | 0.0042131 | 0.0042131 | 0.0042131 | 0.0 | 0.21 Comm | 0.091744 | 0.091744 | 0.091744 | 0.0 | 4.60 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.03 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.08 Other | | 0.2781 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 4 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 : 95181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95181 -11.917761 -11.917761 -47.245722 40.796797 -54.841552 -127.69241 -11.917761 0 95200 -11.91796 -11.91796 -14.333413 -7.4745213 -13.05197 -22.473747 -11.91796 0 95300 -11.917986 -11.917986 -0.42287398 -0.71863441 -0.26637462 -0.28361292 -11.917986 0 95400 -11.917986 -11.917986 -0.035614683 -0.32553669 0.34140473 -0.12271209 -11.917986 0 95500 -11.917986 -11.917986 0.060761359 0.13729755 0.012048691 0.032937838 -11.917986 0 95600 -11.917986 -11.917986 -0.0012502863 -0.001728629 -0.012492861 0.010470631 -11.917986 0 95700 -11.917986 -11.917986 -6.0467563e-05 0.00025786708 -0.00034335675 -9.5913011e-05 -11.917986 0 95800 -11.917986 -11.917986 -1.4445309e-05 -6.9033244e-06 -1.4906994e-05 -2.1525609e-05 -11.917986 0 95900 -11.917986 -11.917986 1.1881929e-07 2.5008888e-07 1.3969765e-07 -3.3328653e-08 -11.917986 0 95910 -11.917986 -11.917986 9.3920609e-08 8.3011634e-08 4.359024e-07 -2.3715221e-07 -11.917986 0 Loop time of 1.96128 on 1 procs for 729 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9177611845 -11.917985667 -11.917985667 Force two-norm initial, final = 0.0689895 2.596e-10 Force max component initial, final = 0.0573328 1.95687e-10 Final line search alpha, max atom move = 1 1.95687e-10 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 81.29 Neigh | 0.0075283 | 0.0075283 | 0.0075283 | 0.0 | 0.38 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 5.42 Output | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.03 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.08 Other | | 0.2508 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 5 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 : 95910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95910 -11.921841 -11.921841 -42.578543 50.739605 -62.402325 -116.07291 -11.921841 0 96000 -11.922033 -11.922033 -3.728433 1.3520398 -4.5594862 -7.9778526 -11.922033 0 96100 -11.922034 -11.922034 -0.20659521 -0.46245034 -0.17043327 0.013097992 -11.922034 0 96200 -11.922034 -11.922034 -0.053698272 -0.0020652123 -0.19037532 0.031345719 -11.922034 0 96300 -11.922034 -11.922034 -0.0074479654 0.016699993 -0.05901286 0.01996897 -11.922034 0 96400 -11.922034 -11.922034 9.7581027e-05 0.00048442748 0.00041578559 -0.00060746999 -11.922034 0 96500 -11.922034 -11.922034 1.0915867e-06 -2.237638e-07 1.7348174e-06 1.7637066e-06 -11.922034 0 96555 -11.922034 -11.922034 1.611664e-08 -1.9206283e-08 2.327405e-08 4.4282152e-08 -11.922034 0 Loop time of 1.59219 on 1 procs for 645 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 = -11.9218410026 -11.9220344977 -11.9220344977 Force two-norm initial, final = 0.0669094 8.5286e-11 Force max component initial, final = 0.0521027 1.98786e-11 Final line search alpha, max atom move = 1 1.98786e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 80.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071423 | 0.071423 | 0.071423 | 0.0 | 4.49 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.10 Other | | 0.2431 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 96555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96555 -11.924755 -11.924755 -29.889507 59.102938 -67.121935 -81.649523 -11.924755 0 96600 -11.924853 -11.924853 -0.37954978 0.3378902 -2.2187121 0.74217251 -11.924853 0 96700 -11.924854 -11.924854 0.40804198 0.49540851 -0.18954085 0.91825828 -11.924854 0 96800 -11.924855 -11.924855 -0.36478737 -0.67942911 -0.017946256 -0.39698675 -11.924855 0 96900 -11.924855 -11.924855 0.14665491 0.092459237 0.18474932 0.16275616 -11.924855 0 97000 -11.924855 -11.924855 0.0089202786 0.015548186 0.0073387567 0.0038738926 -11.924855 0 97100 -11.924855 -11.924855 0.0013799707 0.0053247735 -0.00039478999 -0.00079007139 -11.924855 0 97200 -11.924855 -11.924855 -4.3874567e-06 0.00089271396 -0.00036712004 -0.00053875629 -11.924855 0 97300 -11.924855 -11.924855 -0.00027490993 -7.9231335e-05 -0.00036140166 -0.00038409678 -11.924855 0 97400 -11.924855 -11.924855 3.9384812e-06 -1.2623008e-05 -2.5063581e-05 4.9502033e-05 -11.924855 0 97446 -11.924855 -11.924855 -3.568349e-06 -7.2770524e-06 -4.2308455e-06 8.0285105e-07 -11.924855 0 Loop time of 2.2878 on 1 procs for 891 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9247551033 -11.9248548763 -11.9248548763 Force two-norm initial, final = 0.0564271 4.59607e-09 Force max component initial, final = 0.0366428 3.26451e-09 Final line search alpha, max atom move = 1 3.26451e-09 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8942 | 1.8942 | 1.8942 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 5.57 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.07 Other | | 0.264 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 97446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97446 -11.925371 -11.925371 -5.3379249 66.928638 -66.737232 -16.20518 -11.925371 0 97500 -11.925382 -11.925382 -0.0079722504 0.13636668 0.028371715 -0.18865515 -11.925382 0 97600 -11.925382 -11.925382 0.0066189018 -0.0026774563 0.019949426 0.0025847357 -11.925382 0 97700 -11.925382 -11.925382 4.4535508e-07 -6.8047242e-05 5.1305072e-05 1.8078235e-05 -11.925382 0 97766 -11.925382 -11.925382 4.5515554e-06 -1.2646698e-05 -1.1461849e-05 3.7763213e-05 -11.925382 0 Loop time of 0.665751 on 1 procs for 320 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 = -11.9253705632 -11.9253816214 -11.9253816214 Force two-norm initial, final = 0.0431364 1.94802e-08 Force max component initial, final = 0.0300319 1.69452e-08 Final line search alpha, max atom move = 1 1.69452e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54259 | 0.54259 | 0.54259 | 0.0 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028483 | 0.028483 | 0.028483 | 0.0 | 4.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.04 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.09375 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97766 -11.922715 -11.922715 29.52007 70.433956 -60.145916 78.272171 -11.922715 0 97800 -11.922798 -11.922798 1.2182342 0.70276211 3.7296275 -0.77768712 -11.922798 0 97900 -11.922801 -11.922801 -0.35978988 -0.46423362 -0.17724801 -0.43788801 -11.922801 0 97959 -11.922801 -11.922801 0.00037735395 0.0019832514 -0.0044133671 0.0035621775 -11.922801 0 Loop time of 0.591894 on 1 procs for 193 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 = -11.9227152829 -11.9228009105 -11.9228009105 Force two-norm initial, final = 0.0563443 2.8956e-06 Force max component initial, final = 0.035121 1.98103e-06 Final line search alpha, max atom move = 1 1.98103e-06 Iterations, force evaluations = 193 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 78.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 5.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.06 Other | | 0.09445 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 97959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97959 -11.916605 -11.916605 67.614942 66.065208 -48.629682 185.4093 -11.916605 0 98000 -11.917018 -11.917018 -8.9026303 -8.7516869 -12.407856 -5.5483476 -11.917018 0 98100 -11.917031 -11.917031 0.22386788 -0.60797797 0.49453468 0.78504692 -11.917031 0 98200 -11.917031 -11.917031 0.050914172 0.43114765 -0.043883092 -0.23452205 -11.917031 0 98300 -11.917031 -11.917031 -0.069899036 -0.28295723 -0.137718 0.21097812 -11.917031 0 98400 -11.917031 -11.917031 0.00066541267 0.00047690575 0.00070781279 0.00081151948 -11.917031 0 98500 -11.917031 -11.917031 2.2748524e-05 6.9970269e-05 3.2293021e-06 -4.9539999e-06 -11.917031 0 98585 -11.917031 -11.917031 -2.2231767e-06 -1.4363731e-06 -5.9313858e-06 6.9822882e-07 -11.917031 0 Loop time of 1.71437 on 1 procs for 626 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 = -11.9166046691 -11.9170313042 -11.9170313042 Force two-norm initial, final = 0.0973108 2.79611e-09 Force max component initial, final = 0.0832052 2.66309e-09 Final line search alpha, max atom move = 1 2.66309e-09 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 80.74 Neigh | 0.0044808 | 0.0044808 | 0.0044808 | 0.0 | 0.26 Comm | 0.096661 | 0.096661 | 0.096661 | 0.0 | 5.64 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.08 Other | | 0.2275 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 98585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98585 -11.907918 -11.907918 99.869714 54.943775 -34.534398 279.19977 -11.907918 0 98600 -11.908685 -11.908685 1.8913656 -57.439572 16.720987 46.392681 -11.908685 0 98700 -11.908818 -11.908818 2.0898249 2.0280231 1.9160205 2.3254312 -11.908818 0 98800 -11.908819 -11.908819 -0.25818375 -0.38104145 0.21666522 -0.61017502 -11.908819 0 98900 -11.908819 -11.908819 0.032402641 0.022089621 0.044587612 0.030530692 -11.908819 0 99000 -11.908819 -11.908819 -0.00085883662 0.00097001637 -0.00011422305 -0.0034323032 -11.908819 0 99100 -11.908819 -11.908819 2.7776293e-06 -2.4659242e-06 -3.8625513e-07 1.1185067e-05 -11.908819 0 99147 -11.908819 -11.908819 1.8234246e-07 1.2886492e-07 2.1844962e-07 1.9971284e-07 -11.908819 0 Loop time of 1.05975 on 1 procs for 562 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 = -11.9079177822 -11.9088188595 -11.9088188595 Force two-norm initial, final = 0.138586 1.50973e-10 Force max component initial, final = 0.125334 9.81173e-11 Final line search alpha, max atom move = 1 9.81173e-11 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88389 | 0.88389 | 0.88389 | 0.0 | 83.41 Neigh | 0.0083001 | 0.0083001 | 0.0083001 | 0.0 | 0.78 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 4.51 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.04 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.1184 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 6 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 : 99147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99147 -11.898031 -11.898031 119.62864 38.703235 -21.946731 342.12942 -11.898031 0 99200 -11.89927 -11.89927 8.1573526 6.1004885 15.906281 2.4652887 -11.89927 0 99300 -11.899298 -11.899298 -2.0275454 -1.3102144 -2.1528949 -2.6195268 -11.899298 0 99400 -11.899301 -11.899301 0.30318097 0.53948522 0.11868095 0.25137673 -11.899301 0 99500 -11.899301 -11.899301 0.00040234965 0.0058126474 -0.025898872 0.021293273 -11.899301 0 99600 -11.899301 -11.899301 -0.00010032294 -0.00032814158 0.00019377778 -0.00016660501 -11.899301 0 99604 -11.899301 -11.899301 0.00049750394 1.9604897e-05 -0.0031116218 0.0045845288 -11.899301 0 Loop time of 1.04983 on 1 procs for 457 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 = -11.8980313766 -11.8993011345 -11.8993011345 Force two-norm initial, final = 0.166827 2.56686e-06 Force max component initial, final = 0.153655 2.05875e-06 Final line search alpha, max atom move = 1 2.05875e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8493 | 0.8493 | 0.8493 | 0.0 | 80.90 Neigh | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.65 Comm | 0.077917 | 0.077917 | 0.077917 | 0.0 | 7.42 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.1041 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 11 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 : 99604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99604 -11.888105 -11.888105 124.53559 21.8958 -12.633334 364.34429 -11.888105 0 99700 -11.889503 -11.889503 3.3336315 -5.029447 6.6352398 8.3951018 -11.889503 0 99800 -11.889505 -11.889505 0.010476782 -0.087567992 -0.065507203 0.18450554 -11.889505 0 99900 -11.889505 -11.889505 0.013279798 0.016994062 0.019323823 0.0035215098 -11.889505 0 99966 -11.889505 -11.889505 -2.5950416e-05 -1.4259178e-05 -3.3084123e-05 -3.0507946e-05 -11.889505 0 Loop time of 0.858969 on 1 procs for 362 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8881048937 -11.8895048876 -11.8895048876 Force two-norm initial, final = 0.176569 2.17602e-07 Force max component initial, final = 0.163725 5.30054e-08 Final line search alpha, max atom move = 0.5 2.65027e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64391 | 0.64391 | 0.64391 | 0.0 | 74.96 Neigh | 0.002733 | 0.002733 | 0.002733 | 0.0 | 0.32 Comm | 0.031412 | 0.031412 | 0.031412 | 0.0 | 3.66 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.016806 | 0.016806 | 0.016806 | 0.0 | 1.96 Other | | 0.164 | | | 19.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 99966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99966 -11.878807 -11.878807 119.84897 6.0237589 -6.1365118 359.65966 -11.878807 0 100000 -11.880084 -11.880084 -2.7567197 1.2005625 -12.372194 2.9014727 -11.880084 0 100100 -11.880138 -11.880138 -0.60298929 0.24777624 1.1858035 -3.2425476 -11.880138 0 100200 -11.88014 -11.88014 -1.7040032 -3.0582418 -2.6155992 0.56183154 -11.88014 0 100300 -11.880141 -11.880141 -0.16402767 -0.40367532 -0.17278074 0.084373044 -11.880141 0 100400 -11.880141 -11.880141 0.0063750106 0.0076759916 0.0070193002 0.00442974 -11.880141 0 100500 -11.880141 -11.880141 -0.0026044903 -0.0028573655 0.00046253456 -0.0054186399 -11.880141 0 100600 -11.880141 -11.880141 -0.00057217104 -0.0019620083 -0.00063663778 0.00088213298 -11.880141 0 100672 -11.880141 -11.880141 -1.2832546e-08 3.0398008e-06 -2.1532359e-06 -9.2506258e-07 -11.880141 0 Loop time of 2.0505 on 1 procs for 706 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8788072639 -11.8801409093 -11.8801409093 Force two-norm initial, final = 0.173672 4.05817e-08 Force max component initial, final = 0.161719 8.71774e-09 Final line search alpha, max atom move = 0.5 4.35887e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 81.43 Neigh | 0.025109 | 0.025109 | 0.025109 | 0.0 | 1.22 Comm | 0.077145 | 0.077145 | 0.077145 | 0.0 | 3.76 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.2769 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 11 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 : 100672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100672 -11.870451 -11.870451 111.07482 -1.3024635 -2.2784322 336.80535 -11.870451 0 100700 -11.871534 -11.871534 -50.048956 -58.677362 -41.330881 -50.138627 -11.871534 0 100800 -11.871602 -11.871602 -0.77594011 0.68669041 -4.0675438 1.0530331 -11.871602 0 100900 -11.871605 -11.871605 -0.81090748 -2.00397 0.013103016 -0.44185544 -11.871605 0 101000 -11.871605 -11.871605 -0.40910786 -1.0034773 0.010942481 -0.23478872 -11.871605 0 101100 -11.871605 -11.871605 -0.014713195 -0.025308443 -0.015539304 -0.0032918375 -11.871605 0 101200 -11.871605 -11.871605 -0.0018961921 0.00019290677 -0.0016699121 -0.0042115708 -11.871605 0 101232 -11.871605 -11.871605 2.7946684e-05 0.00075346754 0.00060567947 -0.001275307 -11.871605 0 Loop time of 1.60727 on 1 procs for 560 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8704505978 -11.8716054591 -11.8716054591 Force two-norm initial, final = 0.16233 8.89558e-07 Force max component initial, final = 0.151536 5.73768e-07 Final line search alpha, max atom move = 1 5.73768e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 79.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071522 | 0.071522 | 0.071522 | 0.0 | 4.45 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.02 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.08 Other | | 0.2624 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101232 -11.863137 -11.863137 98.864648 -7.5196363 -0.14698521 304.26057 -11.863137 0 101300 -11.864066 -11.864066 -4.931468 15.638626 -11.472072 -18.960958 -11.864066 0 101400 -11.864074 -11.864074 -0.52904233 -0.32378246 -0.50470394 -0.75864059 -11.864074 0 101500 -11.864074 -11.864074 -0.00089020397 -0.00059462467 -0.0015511065 -0.00052488076 -11.864074 0 101508 -11.864074 -11.864074 -0.0020564894 -0.0056943683 -0.004538508 0.0040634079 -11.864074 0 Loop time of 0.722475 on 1 procs for 276 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 = -11.8631367925 -11.8640743071 -11.8640743071 Force two-norm initial, final = 0.146406 3.83292e-06 Force max component initial, final = 0.136975 2.56517e-06 Final line search alpha, max atom move = 1 2.56517e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54025 | 0.54025 | 0.54025 | 0.0 | 74.78 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.08 Comm | 0.037043 | 0.037043 | 0.037043 | 0.0 | 5.13 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.1222 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 5 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 : 101508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101508 -11.856892 -11.856892 84.728084 -11.22154 0.33941861 265.06637 -11.856892 0 101600 -11.857605 -11.857605 -0.038407597 -1.274701 1.0279482 0.13153006 -11.857605 0 101700 -11.857606 -11.857606 -0.74406539 0.43544844 -1.2031737 -1.4644709 -11.857606 0 101800 -11.857606 -11.857606 -0.42895025 -0.77263062 -0.13769696 -0.37652316 -11.857606 0 101900 -11.857607 -11.857607 -0.05654674 -0.066738305 -0.25021978 0.14731787 -11.857607 0 102000 -11.857607 -11.857607 0.080689741 0.16869145 0.096092261 -0.022714486 -11.857607 0 102100 -11.857607 -11.857607 -0.014054877 -0.014842182 -0.017667119 -0.0096553308 -11.857607 0 102193 -11.857607 -11.857607 0.0021713354 0.0021241041 0.0022398005 0.0021501017 -11.857607 0 Loop time of 1.72717 on 1 procs for 685 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 = -11.8568918323 -11.8576066322 -11.8576066322 Force two-norm initial, final = 0.127483 1.81292e-06 Force max component initial, final = 0.119396 1.00934e-06 Final line search alpha, max atom move = 1 1.00934e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 85.74 Neigh | 0.0048735 | 0.0048735 | 0.0048735 | 0.0 | 0.28 Comm | 0.068137 | 0.068137 | 0.068137 | 0.0 | 3.95 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.06 Other | | 0.172 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68026 ave 68026 max 68026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68026 Ave neighs/atom = 586.431 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 : 102193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102193 -11.851657 -11.851657 70.703359 -13.215506 1.2405673 224.08502 -11.851657 0 102200 -11.852012 -11.852012 36.949472 34.30261 23.896696 52.64911 -11.852012 0 102300 -11.852173 -11.852173 -0.30375422 0.50454291 -5.2449059 3.8291004 -11.852173 0 102400 -11.852175 -11.852175 0.13269534 0.050443117 0.20933488 0.13830802 -11.852175 0 102500 -11.852175 -11.852175 -0.10663427 -0.041663085 -0.053704757 -0.22453497 -11.852175 0 102600 -11.852175 -11.852175 -0.014632631 -0.023309786 -0.0060408849 -0.014547221 -11.852175 0 102700 -11.852175 -11.852175 -0.0068091129 -0.01295775 -0.00091140065 -0.0065581885 -11.852175 0 102800 -11.852175 -11.852175 -4.75082e-05 -0.00038576545 0.00030408742 -6.0846571e-05 -11.852175 0 102900 -11.852175 -11.852175 1.2166695e-05 1.0815339e-05 1.2044251e-05 1.3640496e-05 -11.852175 0 103000 -11.852175 -11.852175 9.5358968e-07 1.8739073e-06 1.4309737e-06 -4.4411198e-07 -11.852175 0 103027 -11.852175 -11.852175 -6.6295204e-08 -5.3065024e-08 -6.4070939e-08 -8.174965e-08 -11.852175 0 Loop time of 1.55221 on 1 procs for 834 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 = -11.851657169 -11.8521746575 -11.8521746575 Force two-norm initial, final = 0.107787 6.00338e-11 Force max component initial, final = 0.100987 3.68415e-11 Final line search alpha, max atom move = 1 3.68415e-11 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 83.44 Neigh | 0.0062807 | 0.0062807 | 0.0062807 | 0.0 | 0.40 Comm | 0.067529 | 0.067529 | 0.067529 | 0.0 | 4.35 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.03 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.09 Other | | 0.1812 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68026 ave 68026 max 68026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68026 Ave neighs/atom = 586.431 Neighbor list builds = 5 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 : 103027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103027 -11.847382 -11.847382 57.170372 -13.71796 1.2691933 183.95988 -11.847382 0 103100 -11.847734 -11.847734 0.37224998 1.2260487 0.80500453 -0.91430327 -11.847734 0 103200 -11.847735 -11.847735 -0.025412448 -0.07310562 0.047751348 -0.050883072 -11.847735 0 103300 -11.847735 -11.847735 -0.0045476896 0.016104072 -0.015441571 -0.01430557 -11.847735 0 103382 -11.847735 -11.847735 7.5165446e-06 -0.00018011316 2.0294308e-05 0.00018236848 -11.847735 0 Loop time of 0.618764 on 1 procs for 355 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 = -11.8473821524 -11.8477353242 -11.8477353242 Force two-norm initial, final = 0.0885077 3.07558e-07 Force max component initial, final = 0.0829393 8.2222e-08 Final line search alpha, max atom move = 0.5 4.1111e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51836 | 0.51836 | 0.51836 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 4.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.07223 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103382 -11.844016 -11.844016 44.508656 -12.042459 0.62120575 144.94722 -11.844016 0 103400 -11.844211 -11.844211 -14.659713 -12.453718 -0.23901313 -31.286409 -11.844211 0 103500 -11.844238 -11.844238 -0.29580578 -0.76223575 -0.30841766 0.18323607 -11.844238 0 103600 -11.844239 -11.844239 0.3233321 0.38966163 0.0397271 0.54060756 -11.844239 0 103700 -11.844239 -11.844239 0.00030401852 0.010803371 0.032982391 -0.042873706 -11.844239 0 103800 -11.844239 -11.844239 7.1436995e-05 -0.010769332 -0.0076786785 0.018662321 -11.844239 0 103888 -11.844239 -11.844239 -0.0034122383 -0.0017532288 -0.0023195443 -0.0061639418 -11.844239 0 Loop time of 1.15923 on 1 procs for 506 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 = -11.8440159214 -11.8442385434 -11.8442385434 Force two-norm initial, final = 0.0697465 3.17838e-06 Force max component initial, final = 0.0653737 2.78005e-06 Final line search alpha, max atom move = 1 2.78005e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98545 | 0.98545 | 0.98545 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040977 | 0.040977 | 0.040977 | 0.0 | 3.53 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.08 Other | | 0.1316 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103888 -11.841512 -11.841512 32.727181 -9.8562791 0.88118534 107.15664 -11.841512 0 103900 -11.841612 -11.841612 15.630393 24.937572 11.344132 10.609475 -11.841612 0 104000 -11.841637 -11.841637 -0.069283019 -0.13606303 -0.054601353 -0.017184669 -11.841637 0 104089 -11.841637 -11.841637 0.005503817 0.0068623778 0.0037146663 0.0059344069 -11.841637 0 Loop time of 0.570326 on 1 procs for 201 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 = -11.8415123137 -11.8416367018 -11.8416367018 Force two-norm initial, final = 0.0516013 5.38622e-06 Force max component initial, final = 0.0483434 3.09667e-06 Final line search alpha, max atom move = 1 3.09667e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49543 | 0.49543 | 0.49543 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.02 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.07 Other | | 0.05717 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104089 -11.839835 -11.839835 21.775448 -6.7773331 0.22829489 71.875382 -11.839835 0 104100 -11.83988 -11.83988 0.8604143 -3.828244 5.927301 0.4821859 -11.83988 0 104200 -11.839892 -11.839892 -0.3427896 -0.35866025 -0.30007486 -0.36963369 -11.839892 0 104300 -11.839892 -11.839892 -0.0072517505 -0.015044868 0.0031899382 -0.0099003212 -11.839892 0 104314 -11.839892 -11.839892 -0.00016877328 0.00190687 -0.0010461733 -0.0013670165 -11.839892 0 Loop time of 0.366975 on 1 procs for 225 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 = -11.8398348962 -11.8398915709 -11.8398915709 Force two-norm initial, final = 0.034585 1.81403e-06 Force max component initial, final = 0.0324334 8.60604e-07 Final line search alpha, max atom move = 1 8.60604e-07 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30944 | 0.30944 | 0.30944 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 4.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.09 Other | | 0.0412 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104314 -11.838964 -11.838964 11.286481 -2.895403 0.14053584 36.614309 -11.838964 0 104400 -11.83898 -11.83898 -0.0096848639 0.0065483108 0.0089676531 -0.044570556 -11.83898 0 104500 -11.83898 -11.83898 0.00019491025 0.0013784751 0.003932652 -0.0047263964 -11.83898 0 104600 -11.83898 -11.83898 -2.2660723e-06 7.6009618e-06 1.3601118e-05 -2.8000296e-05 -11.83898 0 104669 -11.83898 -11.83898 2.8182296e-09 3.5676206e-08 -2.5908622e-08 -1.3128956e-09 -11.83898 0 Loop time of 0.879019 on 1 procs for 355 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8389644498 -11.8389797817 -11.8389797817 Force two-norm initial, final = 0.017634 6.01005e-10 Force max component initial, final = 0.0165245 1.33338e-10 Final line search alpha, max atom move = 0.5 6.66688e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72435 | 0.72435 | 0.72435 | 0.0 | 82.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047457 | 0.047457 | 0.047457 | 0.0 | 5.40 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.08 Other | | 0.1063 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104669 -11.838886 -11.838886 1.8437346 0.54533238 0.39851139 4.5873602 -11.838886 0 104700 -11.838886 -11.838886 -0.08809781 0.15703969 0.23401406 -0.65534718 -11.838886 0 104800 -11.838886 -11.838886 0.008254244 0.020218933 0.026878553 -0.022334754 -11.838886 0 104900 -11.838886 -11.838886 0.00093400465 0.001209063 0.0011305578 0.00046239317 -11.838886 0 105000 -11.838886 -11.838886 4.6385997e-06 3.3950862e-06 5.0947521e-06 5.4259609e-06 -11.838886 0 105024 -11.838886 -11.838886 -5.2569212e-09 -3.9599426e-07 3.7735065e-07 2.8728545e-09 -11.838886 0 Loop time of 0.602032 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.838885621 -11.8388858264 -11.8388858264 Force two-norm initial, final = 0.00219165 6.10184e-10 Force max component initial, final = 0.00207049 1.78733e-10 Final line search alpha, max atom move = 0.5 8.93665e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50482 | 0.50482 | 0.50482 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 4.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.04 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.06911 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105024 -11.839592 -11.839592 -7.9349741 2.9340983 0.32121266 -27.060233 -11.839592 0 105100 -11.839601 -11.839601 -0.11403751 0.15559354 1.0589156 -1.5566216 -11.839601 0 105200 -11.839601 -11.839601 0.0093849559 0.15983006 -0.078244921 -0.053430275 -11.839601 0 105300 -11.839601 -11.839601 -0.0054293489 -0.014761107 -0.06313369 0.06160675 -11.839601 0 105400 -11.839601 -11.839601 -0.023057234 -0.042534017 -0.032416399 0.0057787136 -11.839601 0 105500 -11.839601 -11.839601 -1.4601191e-05 0.0021173999 0.0026272638 -0.0047884673 -11.839601 0 105600 -11.839601 -11.839601 0.0001953943 0.00019175057 0.00016744053 0.00022699181 -11.839601 0 105700 -11.839601 -11.839601 -2.8796145e-05 -6.3546975e-05 -4.8408023e-05 2.5566562e-05 -11.839601 0 105730 -11.839601 -11.839601 8.7745968e-08 2.8720205e-06 -2.3790816e-06 -2.2970102e-07 -11.839601 0 Loop time of 2.04442 on 1 procs for 706 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8395924609 -11.8396014966 -11.8396014966 Force two-norm initial, final = 0.0131032 7.42072e-09 Force max component initial, final = 0.0122137 1.35353e-09 Final line search alpha, max atom move = 0.5 6.76764e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7252 | 1.7252 | 1.7252 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 5.57 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.02 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.06 Other | | 0.2036 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105730 -11.841099 -11.841099 -18.616284 5.244408 -0.62010214 -60.473159 -11.841099 0 105800 -11.84114 -11.84114 -2.7408456 -1.9981913 -1.4688664 -4.7554793 -11.84114 0 105900 -11.841141 -11.841141 0.31574636 0.313361 0.18427318 0.4496049 -11.841141 0 106000 -11.841141 -11.841141 -0.14679062 -0.17254143 0.01282672 -0.28065715 -11.841141 0 106100 -11.841141 -11.841141 -0.02583573 -0.10535443 0.067041165 -0.039193924 -11.841141 0 106200 -11.841141 -11.841141 -5.8317449e-05 -7.1190391e-05 -5.2405848e-05 -5.1356106e-05 -11.841141 0 106300 -11.841141 -11.841141 -9.0475417e-07 1.4248452e-07 -4.4764576e-06 1.6197106e-06 -11.841141 0 106400 -11.841141 -11.841141 -1.6064742e-08 -4.7709015e-08 -3.4519307e-09 2.966719e-09 -11.841141 0 106449 -11.841141 -11.841141 -8.7825891e-10 -1.0273331e-09 -3.1073807e-10 -1.2967056e-09 -11.841141 0 Loop time of 2.04852 on 1 procs for 719 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8410985002 -11.8411412756 -11.8411412756 Force two-norm initial, final = 0.0290643 9.39381e-13 Force max component initial, final = 0.0272932 5.85236e-13 Final line search alpha, max atom move = 1 5.85236e-13 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 82.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 5.85 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.03 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.06 Other | | 0.2379 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106449 -11.843427 -11.843427 -29.008876 6.6209157 -1.5337283 -92.113816 -11.843427 0 106500 -11.843523 -11.843523 1.916693 2.6469607 2.861873 0.24124545 -11.843523 0 106600 -11.843528 -11.843528 0.27029603 -0.36352986 0.18533659 0.98908136 -11.843528 0 106700 -11.843528 -11.843528 0.0075728221 0.040138714 0.018429526 -0.035849773 -11.843528 0 106800 -11.843528 -11.843528 -0.0079046 -0.013004571 -0.014008733 0.0032995031 -11.843528 0 106870 -11.843528 -11.843528 0.0025110825 0.0043750097 -0.0027049217 0.0058631596 -11.843528 0 Loop time of 0.681238 on 1 procs for 421 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 = -11.8434274834 -11.8435284478 -11.8435284478 Force two-norm initial, final = 0.0442277 3.56835e-06 Force max component initial, final = 0.0415679 2.64583e-06 Final line search alpha, max atom move = 1 2.64583e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56438 | 0.56438 | 0.56438 | 0.0 | 82.85 Neigh | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 1.18 Comm | 0.032377 | 0.032377 | 0.032377 | 0.0 | 4.75 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.07 Other | | 0.07578 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 6 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 : 106870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106870 -11.846616 -11.846616 -37.064747 10.60084 -0.38385828 -121.41122 -11.846616 0 106900 -11.846784 -11.846784 8.1148834 19.140238 24.238765 -19.034353 -11.846784 0 107000 -11.846798 -11.846798 0.25164 0.8274288 -0.62182851 0.54931972 -11.846798 0 107100 -11.846798 -11.846798 0.22901261 0.18648608 -0.0087507336 0.50930247 -11.846798 0 107200 -11.846798 -11.846798 0.045907576 0.024421629 0.02669795 0.086603149 -11.846798 0 107300 -11.846798 -11.846798 0.0013735373 -0.00057947222 0.0036071628 0.0010929212 -11.846798 0 107400 -11.846798 -11.846798 0.00018986873 0.00028676048 0.00010982264 0.00017302308 -11.846798 0 107421 -11.846798 -11.846798 -5.0354819e-05 -7.3466483e-05 -1.9227108e-05 -5.8370866e-05 -11.846798 0 Loop time of 1.14046 on 1 procs for 551 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8466162767 -11.8467980906 -11.8467980906 Force two-norm initial, final = 0.0584445 4.78219e-08 Force max component initial, final = 0.0547776 3.31364e-08 Final line search alpha, max atom move = 1 3.31364e-08 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97954 | 0.97954 | 0.97954 | 0.0 | 85.89 Neigh | 0.0079601 | 0.0079601 | 0.0079601 | 0.0 | 0.70 Comm | 0.050663 | 0.050663 | 0.050663 | 0.0 | 4.44 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.1013 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 6 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 : 107421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107421 -11.850708 -11.850708 -48.378402 10.404447 -2.1317165 -153.40794 -11.850708 0 107500 -11.850994 -11.850994 -4.6762809 -7.9702446 -2.8750302 -3.1835679 -11.850994 0 107600 -11.850999 -11.850999 -1.5875211 -2.416084 -1.1778318 -1.1686475 -11.850999 0 107700 -11.851 -11.851 -0.41741214 -1.054545 0.16853684 -0.36622827 -11.851 0 107800 -11.851 -11.851 -0.010796159 -0.010305858 0.0031878081 -0.025270427 -11.851 0 107900 -11.851 -11.851 1.9154789e-05 5.3463629e-05 6.2210723e-06 -2.220333e-06 -11.851 0 107910 -11.851 -11.851 -1.0962517e-05 -2.3553354e-06 -7.2712451e-06 -2.326097e-05 -11.851 0 Loop time of 0.806047 on 1 procs for 489 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8507075162 -11.8509999529 -11.8509999529 Force two-norm initial, final = 0.0737038 5.97503e-08 Force max component initial, final = 0.069195 1.47353e-08 Final line search alpha, max atom move = 0.5 7.36767e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67181 | 0.67181 | 0.67181 | 0.0 | 83.35 Neigh | 0.0062876 | 0.0062876 | 0.0062876 | 0.0 | 0.78 Comm | 0.03676 | 0.03676 | 0.03676 | 0.0 | 4.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.09021 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 5 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 : 107910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107910 -11.855754 -11.855754 -57.832576 10.751865 -1.2195111 -183.03008 -11.855754 0 108000 -11.85618 -11.85618 2.6716431 1.4175894 2.4130106 4.1843294 -11.85618 0 108100 -11.856181 -11.856181 -0.00060925802 -0.18326481 0.25182751 -0.070390473 -11.856181 0 108200 -11.856181 -11.856181 0.0021110068 0.0027067324 0.0015048981 0.0021213899 -11.856181 0 108300 -11.856181 -11.856181 -0.00012353335 0.0011431494 -0.0016062239 9.2474539e-05 -11.856181 0 108400 -11.856181 -11.856181 2.0391321e-06 1.4842889e-07 4.6360246e-06 1.332943e-06 -11.856181 0 108500 -11.856181 -11.856181 -2.2026341e-08 -3.7278891e-08 -4.9536714e-09 -2.384646e-08 -11.856181 0 108600 -11.856181 -11.856181 1.2253531e-10 -6.4563851e-10 -5.5794589e-10 1.5711903e-09 -11.856181 0 108647 -11.856181 -11.856181 3.5433096e-11 -1.3579784e-10 1.8714313e-10 5.4954003e-11 -11.856181 0 Loop time of 2.42349 on 1 procs for 737 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8557541167 -11.8561806773 -11.8561806773 Force two-norm initial, final = 0.087955 2.30283e-13 Force max component initial, final = 0.0825276 8.43511e-14 Final line search alpha, max atom move = 1 8.43511e-14 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0491 | 2.0491 | 2.0491 | 0.0 | 84.55 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 1.03 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 5.68 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.05 Other | | 0.21 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 14 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 : 108647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108647 -11.861802 -11.861802 -66.626082 10.663713 0.46994748 -211.0119 -11.861802 0 108700 -11.862362 -11.862362 -5.2866099 -19.40577 2.0496222 1.4963184 -11.862362 0 108800 -11.862386 -11.862386 -0.52411302 -0.33950117 -0.091197517 -1.1416404 -11.862386 0 108900 -11.862386 -11.862386 -0.17184001 -0.20870811 -0.12490959 -0.18190232 -11.862386 0 109000 -11.862386 -11.862386 -0.0017702679 0.26396252 0.282 -0.55127333 -11.862386 0 109100 -11.862386 -11.862386 -0.024688209 -0.020668176 -0.035198802 -0.018197649 -11.862386 0 109200 -11.862386 -11.862386 -0.0012498646 0.0001067966 -0.0029609187 -0.00089547181 -11.862386 0 109300 -11.862386 -11.862386 4.6381317e-06 -3.931149e-05 2.4883717e-05 2.8342168e-05 -11.862386 0 109353 -11.862386 -11.862386 -1.2381682e-08 -9.1013075e-08 -3.3563344e-07 3.8950146e-07 -11.862386 0 Loop time of 2.37163 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8618018741 -11.8623864482 -11.8623864482 Force two-norm initial, final = 0.101482 5.81941e-09 Force max component initial, final = 0.095105 1.23486e-09 Final line search alpha, max atom move = 0.5 6.17428e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9317 | 1.9317 | 1.9317 | 0.0 | 81.45 Neigh | 0.016865 | 0.016865 | 0.016865 | 0.0 | 0.71 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 6.60 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.05 Other | | 0.2652 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 15 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 : 109353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109353 -11.868883 -11.868883 -76.239182 8.0141516 1.0795088 -237.81121 -11.868883 0 109400 -11.869605 -11.869605 12.747473 9.9398279 12.198952 16.10364 -11.869605 0 109500 -11.869646 -11.869646 -0.18066263 0.20878688 -0.099799706 -0.65097506 -11.869646 0 109600 -11.869646 -11.869646 -0.0078924308 -0.16769624 -0.03653575 0.18055469 -11.869646 0 109700 -11.869646 -11.869646 0.058467504 0.084144276 0.067195458 0.024062778 -11.869646 0 109759 -11.869646 -11.869646 -0.0042608405 -0.0022715737 -0.0011455137 -0.0093654343 -11.869646 0 Loop time of 1.40415 on 1 procs for 406 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 = -11.8688829123 -11.8696461828 -11.8696461828 Force two-norm initial, final = 0.114424 5.86172e-06 Force max component initial, final = 0.107133 4.21915e-06 Final line search alpha, max atom move = 1 4.21915e-06 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 79.17 Neigh | 0.069176 | 0.069176 | 0.069176 | 0.0 | 4.93 Comm | 0.045321 | 0.045321 | 0.045321 | 0.0 | 3.23 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.04 Other | | 0.1772 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 28 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 : 109759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109759 -11.876989 -11.876989 -86.650498 2.2510617 0.84819768 -263.05075 -11.876989 0 109800 -11.877881 -11.877881 8.3002216 4.4367939 9.462553 11.001318 -11.877881 0 109900 -11.877934 -11.877934 0.35792616 1.1773569 0.3419172 -0.44549568 -11.877934 0 110000 -11.877934 -11.877934 -0.26992711 -0.35633066 -0.21222555 -0.24122512 -11.877934 0 110100 -11.877934 -11.877934 0.15887243 0.054196295 0.1740778 0.2483432 -11.877934 0 110200 -11.877934 -11.877934 -0.095095437 -0.18042032 -0.14201185 0.037145858 -11.877934 0 110300 -11.877934 -11.877934 -0.073876008 -0.070777998 -0.042027297 -0.10882273 -11.877934 0 110400 -11.877934 -11.877934 -0.00026157269 0.0030866886 0.0009436878 -0.0048150944 -11.877934 0 110500 -11.877934 -11.877934 -3.9505412e-05 -4.2707405e-05 -2.420906e-05 -5.159977e-05 -11.877934 0 110591 -11.877934 -11.877934 1.1770843e-05 9.8791074e-06 2.6212895e-05 -7.79474e-07 -11.877934 0 Loop time of 2.69113 on 1 procs for 832 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8769892922 -11.8779339752 -11.8779339752 Force two-norm initial, final = 0.126572 1.26329e-08 Force max component initial, final = 0.118439 1.17962e-08 Final line search alpha, max atom move = 1 1.17962e-08 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2564 | 2.2564 | 2.2564 | 0.0 | 83.85 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.41 Comm | 0.062068 | 0.062068 | 0.062068 | 0.0 | 2.31 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.05 Other | | 0.36 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 10 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 : 110591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110591 -11.885998 -11.885998 -93.418723 -3.9480733 3.7983524 -280.10645 -11.885998 0 110600 -11.886752 -11.886752 -78.229843 -62.224615 -54.972843 -117.49207 -11.886752 0 110700 -11.887095 -11.887095 0.6710874 0.85351845 0.64880228 0.51094147 -11.887095 0 110800 -11.887097 -11.887097 0.11729834 0.29743358 -0.078879412 0.13334086 -11.887097 0 110900 -11.887097 -11.887097 -0.04157731 -0.06667511 -0.014795468 -0.043261352 -11.887097 0 111000 -11.887097 -11.887097 -0.00028511472 -0.0011650694 -0.0013565532 0.0016662785 -11.887097 0 111100 -11.887097 -11.887097 0.0028792841 0.0024080798 0.0026017631 0.0036280094 -11.887097 0 111200 -11.887097 -11.887097 -4.6404613e-05 -0.00073035666 0.0018343069 -0.001243164 -11.887097 0 111297 -11.887097 -11.887097 -7.3391238e-08 6.7086948e-05 6.7376886e-06 -7.4044811e-05 -11.887097 0 Loop time of 2.36649 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.885997906 -11.8870967301 -11.8870967301 Force two-norm initial, final = 0.134995 2.26938e-07 Force max component initial, final = 0.126045 4.97735e-08 Final line search alpha, max atom move = 0.5 2.48867e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9855 | 1.9855 | 1.9855 | 0.0 | 83.90 Neigh | 0.042027 | 0.042027 | 0.042027 | 0.0 | 1.78 Comm | 0.097476 | 0.097476 | 0.097476 | 0.0 | 4.12 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.05 Other | | 0.24 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 25 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 : 111297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111297 -11.895629 -11.895629 -98.545807 -14.2435 7.2421952 -288.63612 -11.895629 0 111300 -11.895952 -11.895952 -24.858688 -193.46468 -266.13737 385.02598 -11.895952 0 111400 -11.896811 -11.896811 -1.596158 -0.81538652 -0.4937264 -3.479361 -11.896811 0 111500 -11.896812 -11.896812 0.031410604 0.02107031 0.023306839 0.049854664 -11.896812 0 111600 -11.896812 -11.896812 -0.00060398569 -0.00091998296 -0.00073841528 -0.00015355885 -11.896812 0 111652 -11.896812 -11.896812 -5.5255715e-09 7.4125517e-06 -6.0978658e-06 -1.3312626e-06 -11.896812 0 Loop time of 1.21726 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8956286973 -11.8968121243 -11.8968121243 Force two-norm initial, final = 0.139387 1.64835e-08 Force max component initial, final = 0.129803 3.35593e-09 Final line search alpha, max atom move = 0.5 1.67796e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 82.61 Neigh | 0.040713 | 0.040713 | 0.040713 | 0.0 | 3.34 Comm | 0.057554 | 0.057554 | 0.057554 | 0.0 | 4.73 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.04 Other | | 0.1128 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 11 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 : 111652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111652 -11.905322 -11.905322 -95.988611 -25.937179 15.072968 -277.10162 -11.905322 0 111700 -11.906396 -11.906396 -10.416296 -22.655175 -3.7621303 -4.8315826 -11.906396 0 111800 -11.90644 -11.90644 -0.03972444 -0.14647876 0.045819978 -0.018514534 -11.90644 0 111900 -11.90644 -11.90644 0.077226921 0.021885594 0.059661031 0.15013414 -11.90644 0 112000 -11.90644 -11.90644 -5.4019149e-05 -0.00031470526 0.00025263923 -9.9991416e-05 -11.90644 0 112007 -11.90644 -11.90644 -2.4087693e-06 6.1139386e-06 -6.7447308e-06 -6.5955158e-06 -11.90644 0 Loop time of 1.18209 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9053219354 -11.906440164 -11.906440164 Force two-norm initial, final = 0.134648 2.01783e-07 Force max component initial, final = 0.124538 4.04585e-08 Final line search alpha, max atom move = 0.5 2.02293e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92581 | 0.92581 | 0.92581 | 0.0 | 78.32 Neigh | 0.0721 | 0.0721 | 0.0721 | 0.0 | 6.10 Comm | 0.041861 | 0.041861 | 0.041861 | 0.0 | 3.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.04 Other | | 0.1417 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 24 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 : 112007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112007 -11.914157 -11.914157 -87.579982 -40.95961 24.569719 -246.35005 -11.914157 0 112100 -11.915031 -11.915031 0.41102683 0.75087098 -0.024720944 0.50693044 -11.915031 0 112200 -11.915033 -11.915033 -0.049841833 -0.13376595 -0.25466165 0.2389021 -11.915033 0 112300 -11.915033 -11.915033 -0.0066047154 0.025219699 0.033029371 -0.078063216 -11.915033 0 112399 -11.915033 -11.915033 -0.00042643216 -0.00049423846 -0.0004145025 -0.00037055553 -11.915033 0 Loop time of 1.2773 on 1 procs for 392 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9141566723 -11.9150332118 -11.9150332118 Force two-norm initial, final = 0.121052 8.73723e-07 Force max component initial, final = 0.110654 2.21877e-07 Final line search alpha, max atom move = 0.5 1.10939e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 84.11 Neigh | 0.035983 | 0.035983 | 0.035983 | 0.0 | 2.82 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.24 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.1377 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 16 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 : 112399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112399 -11.92096 -11.92096 -66.264798 -55.034653 38.705237 -182.46498 -11.92096 0 112400 -11.920985 -11.920985 37.133396 31.941945 61.566349 17.891894 -11.920985 0 112500 -11.921444 -11.921444 1.2535112 1.2284908 3.3237587 -0.79171597 -11.921444 0 112600 -11.921445 -11.921445 0.34952649 0.15163015 0.71911758 0.17783175 -11.921445 0 112700 -11.921445 -11.921445 -0.002034748 0.021077435 0.036410132 -0.063591811 -11.921445 0 112800 -11.921445 -11.921445 0.0059547923 -0.01464359 0.0027946117 0.029713355 -11.921445 0 112900 -11.921445 -11.921445 8.0926335e-05 -0.00058510733 -0.0010463559 0.0018742423 -11.921445 0 113000 -11.921445 -11.921445 -5.0339666e-06 -8.4856378e-06 -2.0094857e-05 1.3478595e-05 -11.921445 0 113100 -11.921445 -11.921445 -7.204231e-07 -1.1958933e-06 -8.5954024e-07 -1.0583576e-07 -11.921445 0 113200 -11.921445 -11.921445 1.9956648e-07 2.7296062e-07 -3.1001596e-08 3.567404e-07 -11.921445 0 113300 -11.921445 -11.921445 2.2159409e-08 3.9443063e-09 9.3434563e-09 5.3190464e-08 -11.921445 0 113400 -11.921445 -11.921445 -2.1616535e-09 -1.9536191e-09 -5.995996e-09 1.4646547e-09 -11.921445 0 113405 -11.921445 -11.921445 3.0262036e-10 1.4778144e-09 -5.6440724e-10 -5.5460823e-12 -11.921445 0 Loop time of 3.37505 on 1 procs for 1006 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9209595124 -11.9214448348 -11.9214448348 Force two-norm initial, final = 0.0934914 8.41072e-13 Force max component initial, final = 0.0819173 6.63265e-13 Final line search alpha, max atom move = 1 6.63265e-13 Iterations, force evaluations = 1006 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7235 | 2.7235 | 2.7235 | 0.0 | 80.70 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 0.88 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 4.90 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.05 Other | | 0.4543 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 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 : 113405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113405 -11.924667 -11.924667 -38.381597 -67.817263 51.831871 -99.159399 -11.924667 0 113500 -11.924805 -11.924805 0.78758586 0.7533565 0.49173526 1.1176658 -11.924805 0 113600 -11.924805 -11.924805 0.2462283 0.22427099 0.29306646 0.22134744 -11.924805 0 113700 -11.924805 -11.924805 -0.021655228 -0.011209077 0.019738633 -0.073495242 -11.924805 0 113800 -11.924805 -11.924805 0.0129914 0.012845206 0.017616038 0.0085129574 -11.924805 0 113900 -11.924805 -11.924805 -0.0014609609 -0.0014088227 -0.0013783752 -0.001595685 -11.924805 0 114000 -11.924805 -11.924805 0.00026866611 0.00032864104 0.00013478015 0.00034257716 -11.924805 0 114054 -11.924805 -11.924805 -7.5388752e-05 -0.00012092051 7.6597584e-05 -0.00018184333 -11.924805 0 Loop time of 2.11222 on 1 procs for 649 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 = -11.9246665404 -11.924805158 -11.924805158 Force two-norm initial, final = 0.061398 1.09067e-07 Force max component initial, final = 0.0445017 8.16132e-08 Final line search alpha, max atom move = 1 8.16132e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 82.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 5.02 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.2556 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114054 -11.924964 -11.924964 -2.249148 -68.412038 65.455719 -3.7911249 -11.924964 0 114100 -11.924972 -11.924972 -0.084209328 -0.059873733 -0.08030392 -0.11245033 -11.924972 0 114156 -11.924972 -11.924972 0.0044243647 -0.0021612134 0.024524001 -0.0090896936 -11.924972 0 Loop time of 0.29536 on 1 procs for 102 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.924964303 -11.9249718143 -11.9249718143 Force two-norm initial, final = 0.0425241 1.19977e-05 Force max component initial, final = 0.0306968 1.10012e-05 Final line search alpha, max atom move = 1 1.10012e-05 Iterations, force evaluations = 102 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27264 | 0.27264 | 0.27264 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062318 | 0.0062318 | 0.0062318 | 0.0 | 2.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Other | | 0.01633 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 114156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114156 -11.92185 -11.92185 36.353821 7.3600615 7.1466909 94.554711 -11.92185 0 114200 -11.92196 -11.92196 -3.312476 2.7762893 -18.116527 5.4028096 -11.92196 0 114300 -11.921963 -11.921963 -0.026728821 -0.041754938 0.048730748 -0.087162274 -11.921963 0 114400 -11.921963 -11.921963 -0.0004987593 -0.0013024878 0.00035514463 -0.00054893476 -11.921963 0 114500 -11.921963 -11.921963 0.00030990625 9.790895e-05 0.00086568161 -3.3871801e-05 -11.921963 0 114511 -11.921963 -11.921963 2.5208351e-07 4.2373047e-05 -6.3241136e-06 -3.5292683e-05 -11.921963 0 Loop time of 1.09496 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9218503031 -11.9219628607 -11.9219628607 Force two-norm initial, final = 0.0460598 8.73234e-08 Force max component initial, final = 0.0424266 1.90164e-08 Final line search alpha, max atom move = 0.5 9.50818e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92905 | 0.92905 | 0.92905 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 2.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.05 Other | | 0.1411 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 114511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114511 -11.91889 -11.91889 33.527199 -59.086241 66.308001 93.359836 -11.91889 0 114600 -11.919007 -11.919007 -0.079112727 -2.8276818 3.5909076 -1.000564 -11.919007 0 114700 -11.919007 -11.919007 -0.00078104742 0.15051527 -0.10690078 -0.045957625 -11.919007 0 114800 -11.919007 -11.919007 0.00047814847 -0.00023999357 0.0022157777 -0.00054133875 -11.919007 0 114866 -11.919007 -11.919007 3.3825182e-07 -1.8882564e-06 1.9727469e-06 9.3026492e-07 -11.919007 0 Loop time of 1.18865 on 1 procs for 355 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.918890067 -11.9190073255 -11.9190073255 Force two-norm initial, final = 0.0603818 1.20738e-07 Force max component initial, final = 0.0418975 2.99405e-08 Final line search alpha, max atom move = 0.5 1.49702e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075094 | 0.075094 | 0.075094 | 0.0 | 6.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.09342 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114866 -11.914587 -11.914587 48.508138 -52.325018 63.554299 134.29513 -11.914587 0 114900 -11.914804 -11.914804 -1.7413523 -10.110742 -0.54253506 5.4292199 -11.914804 0 115000 -11.914814 -11.914814 0.79920736 1.2542863 0.66804526 0.47529053 -11.914814 0 115100 -11.914815 -11.914815 0.84207869 0.54446393 0.62619447 1.3555777 -11.914815 0 115200 -11.914815 -11.914815 0.54970673 0.63350853 0.23000171 0.78560996 -11.914815 0 115300 -11.914815 -11.914815 0.0023934637 0.091983027 -0.16082041 0.076017769 -11.914815 0 115400 -11.914815 -11.914815 7.9481681e-05 8.8018298e-05 -0.00014170559 0.00029213233 -11.914815 0 115500 -11.914815 -11.914815 -4.4419475e-07 -9.0412322e-07 -3.299875e-07 -9.8473537e-08 -11.914815 0 115600 -11.914815 -11.914815 1.4447571e-07 1.1061102e-07 2.3527034e-07 8.7545785e-08 -11.914815 0 115700 -11.914815 -11.914815 -4.856242e-09 1.0669476e-08 -1.7387545e-08 -7.8506564e-09 -11.914815 0 115800 -11.914815 -11.914815 2.6191317e-09 -1.2167585e-08 1.5354458e-08 4.6705218e-09 -11.914815 0 115886 -11.914815 -11.914815 -4.5262353e-09 -7.4345731e-09 1.07774e-08 -1.6921533e-08 -11.914815 0 Loop time of 3.27919 on 1 procs for 1020 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9145870022 -11.9148152894 -11.9148152894 Force two-norm initial, final = 0.0749484 1.31088e-11 Force max component initial, final = 0.0602779 7.59469e-12 Final line search alpha, max atom move = 1 7.59469e-12 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7897 | 2.7897 | 2.7897 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16221 | 0.16221 | 0.16221 | 0.0 | 4.95 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.05 Other | | 0.3253 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115886 -11.910039 -11.910039 53.875107 -43.348465 57.703199 147.27059 -11.910039 0 115900 -11.910257 -11.910257 9.8819089 -4.4624292 55.736792 -21.628637 -11.910257 0 116000 -11.910304 -11.910304 0.15966487 0.026451832 0.089791051 0.36275173 -11.910304 0 116100 -11.910304 -11.910304 0.11397331 0.22219113 0.12141521 -0.0016864207 -11.910304 0 116200 -11.910304 -11.910304 0.04686123 0.044722958 0.037024421 0.058836311 -11.910304 0 116300 -11.910304 -11.910304 -0.02730988 -0.0336805 -0.053499247 0.0052501058 -11.910304 0 116400 -11.910304 -11.910304 -0.0015642693 -0.014909872 -0.010415843 0.020632907 -11.910304 0 116500 -11.910304 -11.910304 0.00097883681 -0.00042101158 0.00098708783 0.0023704342 -11.910304 0 116583 -11.910304 -11.910304 -0.00017042219 -0.00029755124 -0.00019653233 -1.7183004e-05 -11.910304 0 Loop time of 2.23107 on 1 procs for 697 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 = -11.9100394477 -11.910304129 -11.910304129 Force two-norm initial, final = 0.0784067 1.69078e-07 Force max component initial, final = 0.0661173 1.33641e-07 Final line search alpha, max atom move = 1 1.33641e-07 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9483 | 1.9483 | 1.9483 | 0.0 | 87.33 Neigh | 0.0020521 | 0.0020521 | 0.0020521 | 0.0 | 0.09 Comm | 0.080161 | 0.080161 | 0.080161 | 0.0 | 3.59 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.04 Other | | 0.1991 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 2 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 : 116583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116583 -11.905864 -11.905864 49.809734 -36.119474 48.032755 137.51592 -11.905864 0 116600 -11.906061 -11.906061 8.9805565 11.887 3.5664163 11.488253 -11.906061 0 116700 -11.906094 -11.906094 -0.35506438 0.63943154 -1.1090784 -0.59554624 -11.906094 0 116800 -11.906094 -11.906094 -0.042757362 -0.14253968 0.066914751 -0.052647161 -11.906094 0 116900 -11.906094 -11.906094 -0.0001964983 0.00013899105 -0.00033702923 -0.00039145671 -11.906094 0 116938 -11.906094 -11.906094 4.156008e-07 3.2753427e-05 8.8082609e-06 -4.0314886e-05 -11.906094 0 Loop time of 1.14 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9058640879 -11.906093819 -11.906093819 Force two-norm initial, final = 0.0719204 1.55599e-07 Force max component initial, final = 0.0617541 3.0774e-08 Final line search alpha, max atom move = 0.5 1.5387e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94728 | 0.94728 | 0.94728 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041561 | 0.041561 | 0.041561 | 0.0 | 3.65 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.1505 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116938 -11.902394 -11.902394 42.534169 -26.576431 38.298154 115.88078 -11.902394 0 117000 -11.902557 -11.902557 -0.55241541 1.119797 0.66728556 -3.4443288 -11.902557 0 117100 -11.902558 -11.902558 0.18885932 0.15600557 0.23126974 0.17930263 -11.902558 0 117200 -11.902558 -11.902558 0.011135936 0.012176675 0.011367194 0.0098639384 -11.902558 0 117300 -11.902558 -11.902558 8.0365919e-06 -6.9166688e-06 -3.3437609e-06 3.4370205e-05 -11.902558 0 117400 -11.902558 -11.902558 5.2464457e-06 6.7665077e-06 -6.1507569e-06 1.5123586e-05 -11.902558 0 117500 -11.902558 -11.902558 2.1152152e-08 2.801163e-08 2.551484e-08 9.9299849e-09 -11.902558 0 117563 -11.902558 -11.902558 -3.3541177e-10 -9.5801271e-10 -3.1020868e-10 2.6198608e-10 -11.902558 0 Loop time of 2.01953 on 1 procs for 625 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9023943098 -11.902558466 -11.902558466 Force two-norm initial, final = 0.0599152 1.03849e-12 Force max component initial, final = 0.0520513 4.30444e-13 Final line search alpha, max atom move = 1 4.30444e-13 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7315 | 1.7315 | 1.7315 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 2.92 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.05 Other | | 0.2279 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 117563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117563 -11.899815 -11.899815 31.563509 -19.086864 26.782773 86.99462 -11.899815 0 117600 -11.899903 -11.899903 4.5853976 5.9248374 4.1135172 3.7178382 -11.899903 0 117700 -11.899907 -11.899907 -0.47055279 -0.50592302 -0.79791292 -0.10782245 -11.899907 0 117800 -11.899907 -11.899907 -0.081994059 -0.13884165 -0.091420862 -0.015719663 -11.899907 0 117900 -11.899907 -11.899907 -0.022613414 -0.036740237 -0.030313685 -0.00078631933 -11.899907 0 117954 -11.899907 -11.899907 0.00066277382 0.0005812686 0.00067729959 0.00072975328 -11.899907 0 Loop time of 1.29022 on 1 procs for 391 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8998147096 -11.8999066775 -11.8999066775 Force two-norm initial, final = 0.0446203 7.8585e-07 Force max component initial, final = 0.0390848 3.27855e-07 Final line search alpha, max atom move = 0.5 1.63928e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090532 | 0.090532 | 0.090532 | 0.0 | 7.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.016284 | 0.016284 | 0.016284 | 0.0 | 1.26 Other | | 0.1112 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117954 -11.898206 -11.898206 19.38046 -12.184561 16.067311 54.258629 -11.898206 0 118000 -11.898242 -11.898242 -0.56734603 -0.74845453 -0.7698398 -0.18374376 -11.898242 0 118100 -11.898243 -11.898243 -0.087000598 -0.17924883 -0.033169194 -0.048583773 -11.898243 0 118200 -11.898243 -11.898243 -0.0024216521 -0.0065958564 0.0050326313 -0.0057017313 -11.898243 0 118300 -11.898243 -11.898243 -8.5686616e-05 -0.00010568405 -1.2574074e-05 -0.00013880173 -11.898243 0 118400 -11.898243 -11.898243 1.7368412e-06 1.6648313e-06 1.7233868e-06 1.8223054e-06 -11.898243 0 118500 -11.898243 -11.898243 -1.9088244e-08 -5.9755427e-09 -2.9813138e-08 -2.147605e-08 -11.898243 0 118524 -11.898243 -11.898243 3.4207057e-08 5.1742759e-08 1.7612314e-08 3.3266099e-08 -11.898243 0 Loop time of 1.83282 on 1 procs for 570 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8982064252 -11.8982427042 -11.8982427042 Force two-norm initial, final = 0.0277786 2.92448e-11 Force max component initial, final = 0.0243812 2.32536e-11 Final line search alpha, max atom move = 1 2.32536e-11 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 6.09 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.1721 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 118524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118524 -11.897611 -11.897611 7.407992 -4.3779072 6.0581361 20.543747 -11.897611 0 118600 -11.897616 -11.897616 0.092906528 -0.020899755 0.2929606 0.0066587436 -11.897616 0 118700 -11.897616 -11.897616 0.10261709 0.087669593 0.087126186 0.1330555 -11.897616 0 118800 -11.897616 -11.897616 0.00033739411 0.00032684744 0.0033876157 -0.0027022808 -11.897616 0 118879 -11.897616 -11.897616 -1.2207131e-07 7.8898666e-06 -2.926445e-05 2.1008369e-05 -11.897616 0 Loop time of 1.15776 on 1 procs for 355 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8976106697 -11.8976159737 -11.8976159737 Force two-norm initial, final = 0.0104986 6.62781e-08 Force max component initial, final = 0.0092323 1.62811e-08 Final line search alpha, max atom move = 0.5 8.14054e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93305 | 0.93305 | 0.93305 | 0.0 | 80.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 4.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.1738 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118879 -11.898035 -11.898035 -3.622739 3.1564763 -2.1243822 -11.900311 -11.898035 0 118900 -11.898037 -11.898037 0.80297239 -0.054020584 0.84887221 1.6140655 -11.898037 0 119000 -11.898037 -11.898037 0.0042338442 0.0036379889 -0.0031245237 0.012188068 -11.898037 0 119100 -11.898037 -11.898037 8.3272121e-05 0.00015652911 0.00018017031 -8.6883058e-05 -11.898037 0 119200 -11.898037 -11.898037 4.0559665e-06 5.317086e-07 9.6335759e-06 2.0026149e-06 -11.898037 0 119234 -11.898037 -11.898037 1.0059487e-09 -1.1707663e-08 -1.8474011e-09 1.657291e-08 -11.898037 0 Loop time of 1.1825 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8980352014 -11.8980371719 -11.8980371719 Force two-norm initial, final = 0.00605616 1.51672e-10 Force max component initial, final = 0.00534818 3.33455e-11 Final line search alpha, max atom move = 0.5 1.66728e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98882 | 0.98882 | 0.98882 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050656 | 0.050656 | 0.050656 | 0.0 | 4.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.1423 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 119234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119234 -11.899476 -11.899476 -17.252543 8.7605734 -13.882496 -46.635706 -11.899476 0 119300 -11.899503 -11.899503 0.014415344 -0.05587068 -0.08657957 0.18569628 -11.899503 0 119400 -11.899503 -11.899503 0.00030384654 -0.00030597517 0.00075159881 0.00046591599 -11.899503 0 119475 -11.899503 -11.899503 2.1089978e-06 3.8666238e-05 -9.4026409e-06 -2.2936604e-05 -11.899503 0 Loop time of 0.792444 on 1 procs for 241 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.899476175 -11.8995031065 -11.8995031065 Force two-norm initial, final = 0.0236538 5.68894e-08 Force max component initial, final = 0.0209584 1.73749e-08 Final line search alpha, max atom move = 0.5 8.68743e-09 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65901 | 0.65901 | 0.65901 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 4.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.09917 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119475 -11.901898 -11.901898 -26.641669 18.168201 -22.769684 -75.323525 -11.901898 0 119500 -11.901968 -11.901968 -2.2054344 -4.5721043 -4.9408114 2.8966125 -11.901968 0 119600 -11.901972 -11.901972 0.48020352 0.56841519 0.390739 0.48145638 -11.901972 0 119700 -11.901972 -11.901972 -0.041429337 -0.18849979 0.15469847 -0.090486682 -11.901972 0 119800 -11.901972 -11.901972 0.023579843 0.012503458 0.097644508 -0.039408435 -11.901972 0 119900 -11.901972 -11.901972 -0.00018199917 -0.00022545013 -0.00012993765 -0.00019060974 -11.901972 0 120000 -11.901972 -11.901972 -7.9121158e-06 -9.4820628e-06 -1.5458811e-05 1.2045269e-06 -11.901972 0 120100 -11.901972 -11.901972 -5.8196675e-08 -1.0900375e-07 -3.8415759e-08 -2.7170512e-08 -11.901972 0 120139 -11.901972 -11.901972 -2.3808621e-09 -7.0011588e-09 -7.4125135e-09 7.2710862e-09 -11.901972 0 Loop time of 2.24418 on 1 procs for 664 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9018978184 -11.9019721439 -11.9019721439 Force two-norm initial, final = 0.0387155 5.67473e-12 Force max component initial, final = 0.0338476 3.3305e-12 Final line search alpha, max atom move = 1 3.3305e-12 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068256 | 0.068256 | 0.068256 | 0.0 | 3.04 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.04 Other | | 0.2744 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120139 -11.905213 -11.905213 -37.443986 22.860019 -32.395075 -102.7969 -11.905213 0 120200 -11.905352 -11.905352 -0.59048664 -0.53234534 -0.47047857 -0.76863601 -11.905352 0 120300 -11.905352 -11.905352 -0.018269128 0.043073281 -0.047933408 -0.049947258 -11.905352 0 120400 -11.905352 -11.905352 0.0037407134 0.014140963 0.001507664 -0.0044264869 -11.905352 0 120500 -11.905352 -11.905352 -2.2235572e-05 -4.5193429e-05 -0.00011576056 9.4247278e-05 -11.905352 0 120600 -11.905352 -11.905352 -9.4162862e-07 -1.695604e-06 -1.8893627e-06 7.6008079e-07 -11.905352 0 120673 -11.905352 -11.905352 4.9246998e-08 5.2454927e-08 6.1090284e-09 8.9177038e-08 -11.905352 0 Loop time of 1.74382 on 1 procs for 534 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 = -11.9052131044 -11.905352436 -11.905352436 Force two-norm initial, final = 0.0527799 4.8125e-11 Force max component initial, final = 0.0461864 4.00682e-11 Final line search alpha, max atom move = 1 4.00682e-11 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 6.68 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.06 Other | | 0.1729 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 120673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120673 -11.909264 -11.909264 -44.107886 30.78328 -41.074671 -122.03227 -11.909264 0 120700 -11.909447 -11.909447 -6.5572464 -16.105309 -18.624921 15.058491 -11.909447 0 120800 -11.909467 -11.909467 -1.2875539 -4.2803739 2.0069284 -1.5892162 -11.909467 0 120900 -11.909468 -11.909468 -0.046982481 0.30666843 0.079195441 -0.52681132 -11.909468 0 121000 -11.909468 -11.909468 0.14048361 0.2822749 -0.04840581 0.18758173 -11.909468 0 121100 -11.909468 -11.909468 0.030657259 0.08467553 0.054223554 -0.046927307 -11.909468 0 121200 -11.909468 -11.909468 0.017805561 0.051124975 0.041484412 -0.039192704 -11.909468 0 121268 -11.909468 -11.909468 -0.0062843482 -0.0071646983 -0.0083369053 -0.003351441 -11.909468 0 Loop time of 1.89689 on 1 procs for 595 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092638036 -11.9094677031 -11.9094677031 Force two-norm initial, final = 0.0634209 5.4093e-06 Force max component initial, final = 0.0548176 3.74429e-06 Final line search alpha, max atom move = 1 3.74429e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6125 | 1.6125 | 1.6125 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 5.50 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.1789 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121268 -11.913742 -11.913742 -48.857376 37.386931 -49.666172 -134.29289 -11.913742 0 121300 -11.913973 -11.913973 -19.791636 -34.141169 6.5747149 -31.808454 -11.913973 0 121400 -11.913987 -11.913987 1.2512688 0.18434439 2.2090105 1.3604514 -11.913987 0 121500 -11.913987 -11.913987 -0.88019352 -0.7585099 -0.82017183 -1.0618988 -11.913987 0 121600 -11.913987 -11.913987 0.31307877 0.52655088 0.027795732 0.38488969 -11.913987 0 121700 -11.913987 -11.913987 0.0029594057 0.014812411 -0.0059345604 3.6637519e-07 -11.913987 0 121800 -11.913987 -11.913987 -6.5566886e-06 -5.1140235e-06 -8.9642231e-06 -5.5918191e-06 -11.913987 0 121900 -11.913987 -11.913987 5.1185281e-09 1.9934818e-09 6.3979053e-09 6.9641971e-09 -11.913987 0 121945 -11.913987 -11.913987 9.8349412e-11 -5.9843548e-10 9.8074349e-10 -8.7259781e-11 -11.913987 0 Loop time of 2.24317 on 1 procs for 677 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 = -11.9137423975 -11.9139873476 -11.9139873476 Force two-norm initial, final = 0.0706842 7.55679e-13 Force max component initial, final = 0.0603104 4.40372e-13 Final line search alpha, max atom move = 1 4.40372e-13 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 84.42 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 0.46 Comm | 0.085297 | 0.085297 | 0.085297 | 0.0 | 3.80 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.2527 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 9 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 : 121945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121945 -11.918119 -11.918119 -46.534623 45.829082 -56.742869 -128.69008 -11.918119 0 122000 -11.918344 -11.918344 0.09294933 1.438018 0.71764057 -1.8768106 -11.918344 0 122100 -11.918348 -11.918348 -0.20391076 -0.84060219 0.75913439 -0.53026449 -11.918348 0 122200 -11.918348 -11.918348 0.01552655 0.069917391 0.60366394 -0.62700168 -11.918348 0 122300 -11.918348 -11.918348 -0.089701734 -0.10211514 0.1232985 -0.29028856 -11.918348 0 122400 -11.918348 -11.918348 0.069895825 0.16905465 0.037202404 0.0034304186 -11.918348 0 122500 -11.918348 -11.918348 0.022524091 0.012763473 0.012302825 0.042505976 -11.918348 0 122600 -11.918348 -11.918348 0.00017647081 -0.00063933572 -0.00025155982 0.001420308 -11.918348 0 122700 -11.918348 -11.918348 -2.8101342e-05 -6.923646e-05 5.0421727e-05 -6.5489294e-05 -11.918348 0 122800 -11.918348 -11.918348 -2.8889718e-06 -4.64704e-06 -5.0875339e-08 -3.9689999e-06 -11.918348 0 122900 -11.918348 -11.918348 -4.2950413e-08 -1.4164031e-08 -5.7949693e-08 -5.6737514e-08 -11.918348 0 122988 -11.918348 -11.918348 -5.8257493e-10 -1.553132e-09 4.7497753e-10 -6.6957038e-10 -11.918348 0 Loop time of 3.56648 on 1 procs for 1043 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 = -11.9181194616 -11.9183483802 -11.9183483802 Force two-norm initial, final = 0.0703612 1.44069e-12 Force max component initial, final = 0.0577792 6.97021e-13 Final line search alpha, max atom move = 1 6.97021e-13 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8908 | 2.8908 | 2.8908 | 0.0 | 81.05 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 0.76 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 5.83 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Modify | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.53 Other | | 0.4214 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 9 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 : 122988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122988 -11.921557 -11.921557 -35.217755 53.601869 -61.384698 -97.870437 -11.921557 0 123000 -11.921672 -11.921672 -1.2011305 -8.552702 -8.4208248 13.370135 -11.921672 0 123100 -11.921696 -11.921696 -0.4298311 -0.54223372 -0.33407391 -0.41318566 -11.921696 0 123200 -11.921696 -11.921696 -0.0027696617 0.0087773508 -0.0099911253 -0.0070952106 -11.921696 0 123300 -11.921696 -11.921696 -5.1771675e-05 0.00014103975 -0.00010879984 -0.00018755494 -11.921696 0 123400 -11.921696 -11.921696 1.022199e-05 7.9766279e-06 2.4490983e-05 -1.8016408e-06 -11.921696 0 123500 -11.921696 -11.921696 5.3714887e-07 1.5377295e-06 -1.9254554e-06 1.9991725e-06 -11.921696 0 123504 -11.921696 -11.921696 -1.0081586e-06 2.7291391e-06 -9.1172376e-06 3.3636227e-06 -11.921696 0 Loop time of 1.72096 on 1 procs for 516 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9215571238 -11.9216960537 -11.9216960537 Force two-norm initial, final = 0.0599577 4.56757e-09 Force max component initial, final = 0.0439311 4.09245e-09 Final line search alpha, max atom move = 1 4.09245e-09 Iterations, force evaluations = 516 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 71.86 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.02 Comm | 0.098238 | 0.098238 | 0.098238 | 0.0 | 5.71 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.3676 | | | 21.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9161 ave 9161 max 9161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 5 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 : 123504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123504 -11.92295 -11.92295 -13.06585 61.069791 -61.380789 -38.886551 -11.92295 0 123600 -11.922977 -11.922977 0.031745775 -0.22115458 0.18890375 0.12748816 -11.922977 0 123700 -11.922977 -11.922977 0.12328823 0.13578145 0.16689008 0.06719316 -11.922977 0 123800 -11.922977 -11.922977 0.16580581 0.12929979 0.1370788 0.23103884 -11.922977 0 123900 -11.922977 -11.922977 0.018215687 0.026638156 0.022510092 0.0054988128 -11.922977 0 124000 -11.922977 -11.922977 0.0024422159 0.0077580703 0.0054199191 -0.0058513417 -11.922977 0 124100 -11.922977 -11.922977 -0.00021565549 -9.3623576e-05 0.00013172548 -0.00068506837 -11.922977 0 124200 -11.922977 -11.922977 -0.00021961923 -0.00016179556 -0.00021464476 -0.00028241737 -11.922977 0 124288 -11.922977 -11.922977 2.2926725e-07 -3.0028105e-07 1.2557195e-06 -2.6763667e-07 -11.922977 0 Loop time of 2.61687 on 1 procs for 784 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.922950204 -11.9229774187 -11.9229774187 Force two-norm initial, final = 0.0432076 1.03403e-09 Force max component initial, final = 0.0275471 5.63638e-10 Final line search alpha, max atom move = 0.5 2.81819e-10 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2782 | 2.2782 | 2.2782 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099035 | 0.099035 | 0.099035 | 0.0 | 3.78 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.02 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.05 Other | | 0.238 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 124288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124288 -11.921249 -11.921249 19.275885 63.785545 -56.313003 50.355114 -11.921249 0 124300 -11.921282 -11.921282 10.145244 -1.4963475 25.628021 6.3040579 -11.921282 0 124400 -11.921288 -11.921288 -0.0077268093 0.062023505 -0.030343957 -0.054859977 -11.921288 0 124500 -11.921288 -11.921288 -0.00055632714 -0.0003598068 -0.00089880927 -0.00041036535 -11.921288 0 124600 -11.921288 -11.921288 3.600192e-06 -1.9086145e-08 5.0491326e-06 5.7705295e-06 -11.921288 0 124700 -11.921288 -11.921288 3.4120827e-07 4.5966517e-07 2.7296273e-07 2.909969e-07 -11.921288 0 124800 -11.921288 -11.921288 -2.2366083e-09 -8.1015987e-10 -3.1604562e-09 -2.7392088e-09 -11.921288 0 124811 -11.921288 -11.921288 -2.0258052e-09 -2.1224761e-09 -2.5059367e-09 -1.4490027e-09 -11.921288 0 Loop time of 1.74108 on 1 procs for 523 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9212492367 -11.9212876267 -11.9212876267 Force two-norm initial, final = 0.0453473 2.57709e-12 Force max component initial, final = 0.0286245 1.12491e-12 Final line search alpha, max atom move = 1 1.12491e-12 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 2.17 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1999 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 124811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124811 -11.916068 -11.916068 58.039259 61.098658 -45.576271 158.59539 -11.916068 0 124900 -11.916376 -11.916376 -2.2736994 -6.6893915 -4.5473165 4.4156097 -11.916376 0 125000 -11.916377 -11.916377 -0.77781486 -0.5299073 -0.21356273 -1.5899746 -11.916377 0 125100 -11.916377 -11.916377 -0.030182147 0.0012490899 -0.043855473 -0.047940058 -11.916377 0 125200 -11.916377 -11.916377 -0.0025444692 -0.0040764776 -0.004339914 0.00078298399 -11.916377 0 125296 -11.916377 -11.916377 0.00044763697 -0.00051594848 -0.00062269363 0.002481553 -11.916377 0 Loop time of 1.54917 on 1 procs for 485 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9160677002 -11.9163765885 -11.9163765885 Force two-norm initial, final = 0.0841589 1.27162e-06 Force max component initial, final = 0.0711779 1.11364e-06 Final line search alpha, max atom move = 1 1.11364e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06535 | 0.06535 | 0.06535 | 0.0 | 4.22 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.1577 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 125296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125296 -11.908087 -11.908087 90.966635 51.177069 -32.544899 254.26774 -11.908087 0 125300 -11.908468 -11.908468 -256.55657 -346.21223 -371.37482 -52.082663 -11.908468 0 125400 -11.908836 -11.908836 -1.1710306 -0.9779194 -2.8759561 0.34078356 -11.908836 0 125500 -11.90884 -11.90884 -0.28919215 0.31995763 0.41770757 -1.6052416 -11.90884 0 125600 -11.90884 -11.90884 -0.085091964 -0.32994557 0.35880612 -0.28413643 -11.90884 0 125700 -11.90884 -11.90884 0.0108221 -0.012226064 -0.026749613 0.071441976 -11.90884 0 125800 -11.90884 -11.90884 0.014250967 0.023276049 0.024042211 -0.0045653586 -11.90884 0 125889 -11.90884 -11.90884 -0.0073753668 -0.0045032067 -0.0052888544 -0.012334039 -11.90884 0 Loop time of 1.98375 on 1 procs for 593 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 = -11.9080868774 -11.9088402682 -11.9088402682 Force two-norm initial, final = 0.126344 6.43601e-06 Force max component initial, final = 0.114147 5.53646e-06 Final line search alpha, max atom move = 1 5.53646e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6425 | 1.6425 | 1.6425 | 0.0 | 82.80 Neigh | 0.0093734 | 0.0093734 | 0.0093734 | 0.0 | 0.47 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 6.42 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.2031 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 6 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 : 125889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125889 -11.898626 -11.898626 113.92911 37.178522 -20.227636 324.83645 -11.898626 0 125900 -11.899557 -11.899557 -18.668108 -13.725611 -23.920386 -18.358326 -11.899557 0 126000 -11.899773 -11.899773 1.1971129 1.1689109 0.91478534 1.5076425 -11.899773 0 126100 -11.899775 -11.899775 -0.0046921023 -0.0034689081 -0.00042091644 -0.010186482 -11.899775 0 126200 -11.899775 -11.899775 0.00028517939 -0.00014726467 0.00033887592 0.00066392691 -11.899775 0 126244 -11.899775 -11.899775 8.5870857e-07 1.5732091e-05 -6.7517596e-06 -6.4042057e-06 -11.899775 0 Loop time of 1.2012 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8986259174 -11.8997745462 -11.8997745462 Force two-norm initial, final = 0.158342 3.58184e-08 Force max component initial, final = 0.145888 8.63528e-09 Final line search alpha, max atom move = 0.5 4.31764e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93604 | 0.93604 | 0.93604 | 0.0 | 77.93 Neigh | 0.018145 | 0.018145 | 0.018145 | 0.0 | 1.51 Comm | 0.047225 | 0.047225 | 0.047225 | 0.0 | 3.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.199 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 14 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 : 126244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126244 -11.888925 -11.888925 120.55539 20.402918 -11.250846 352.5141 -11.888925 0 126300 -11.890213 -11.890213 0.22960466 -1.5460168 1.0684308 1.1663999 -11.890213 0 126400 -11.890244 -11.890244 -0.08764465 0.2030523 0.36832527 -0.83431151 -11.890244 0 126500 -11.890244 -11.890244 0.022030144 0.32824333 0.13563356 -0.39778646 -11.890244 0 126600 -11.890244 -11.890244 0.0055382617 0.0052042548 0.0071937874 0.0042167428 -11.890244 0 126700 -11.890244 -11.890244 -0.00021081703 0.00043850486 0.0023849043 -0.0034558603 -11.890244 0 126800 -11.890244 -11.890244 -5.566138e-05 -9.2667245e-06 -2.1808596e-05 -0.00013590882 -11.890244 0 126900 -11.890244 -11.890244 -7.8992356e-05 -4.2842791e-05 -8.3227067e-05 -0.00011090721 -11.890244 0 127000 -11.890244 -11.890244 6.1324155e-07 2.2630155e-06 3.9992583e-07 -8.2321668e-07 -11.890244 0 127100 -11.890244 -11.890244 2.7231952e-08 6.1520946e-09 4.6578329e-08 2.8965432e-08 -11.890244 0 127169 -11.890244 -11.890244 7.2723889e-10 7.6709293e-10 1.0169869e-09 3.9763683e-10 -11.890244 0 Loop time of 3.19869 on 1 procs for 925 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.888925265 -11.8902439205 -11.8902439205 Force two-norm initial, final = 0.17082 7.08738e-13 Force max component initial, final = 0.158404 4.57247e-13 Final line search alpha, max atom move = 1 4.57247e-13 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6588 | 2.6588 | 2.6588 | 0.0 | 83.12 Neigh | 0.029577 | 0.029577 | 0.029577 | 0.0 | 0.92 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 4.34 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.05 Other | | 0.3695 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 7 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 : 127169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127169 -11.879733 -11.879733 117.14346 5.0179414 -5.0796824 351.49213 -11.879733 0 127200 -11.88095 -11.88095 22.496632 40.609411 42.909535 -16.029049 -11.88095 0 127300 -11.881018 -11.881018 1.559775 2.8307761 1.9581074 -0.10955862 -11.881018 0 127400 -11.881019 -11.881019 -0.037081209 0.068570448 0.16776654 -0.34758061 -11.881019 0 127500 -11.881019 -11.881019 -0.011021954 -0.076908741 0.00045246089 0.043390418 -11.881019 0 127580 -11.881019 -11.881019 -0.0027147855 -0.0032078976 -0.0016289199 -0.0033075391 -11.881019 0 Loop time of 1.38638 on 1 procs for 411 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 = -11.8797329271 -11.8810191849 -11.8810191849 Force two-norm initial, final = 0.169808 3.89253e-06 Force max component initial, final = 0.158039 1.48705e-06 Final line search alpha, max atom move = 1 1.48705e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 82.01 Neigh | 0.026509 | 0.026509 | 0.026509 | 0.0 | 1.91 Comm | 0.061269 | 0.061269 | 0.061269 | 0.0 | 4.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.1608 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 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 : 127580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127580 -11.871419 -11.871419 109.42143 -2.7701927 -1.3904251 332.4249 -11.871419 0 127600 -11.872453 -11.872453 9.6788735 9.5565576 7.2375645 12.242498 -11.872453 0 127700 -11.872549 -11.872549 0.24736619 1.1034806 -1.7836264 1.4222443 -11.872549 0 127800 -11.872549 -11.872549 0.10051712 -0.35135065 0.48780078 0.16510123 -11.872549 0 127900 -11.872549 -11.872549 -0.0064450935 -0.0011033025 -0.046970036 0.028738058 -11.872549 0 128000 -11.872549 -11.872549 0.00031929654 0.0072576326 -0.00089000744 -0.0054097356 -11.872549 0 128100 -11.872549 -11.872549 3.4234992e-05 2.9850517e-05 3.8580242e-05 3.4274218e-05 -11.872549 0 128200 -11.872549 -11.872549 -1.1457729e-08 -1.009214e-07 -8.8071769e-08 1.5461998e-07 -11.872549 0 128209 -11.872549 -11.872549 6.5795652e-09 -6.9522133e-09 -1.7250635e-10 2.6863415e-08 -11.872549 0 Loop time of 2.09227 on 1 procs for 629 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8714191944 -11.8725494348 -11.8725494348 Force two-norm initial, final = 0.160258 2.00028e-11 Force max component initial, final = 0.149556 1.20853e-11 Final line search alpha, max atom move = 1 1.20853e-11 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7684 | 1.7684 | 1.7684 | 0.0 | 84.52 Neigh | 0.027997 | 0.027997 | 0.027997 | 0.0 | 1.34 Comm | 0.096168 | 0.096168 | 0.096168 | 0.0 | 4.60 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.04 Other | | 0.1985 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 9 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 : 128209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128209 -11.864114 -11.864114 97.637847 -9.0259881 0.21854686 301.72098 -11.864114 0 128300 -11.865033 -11.865033 2.6636097 5.1562079 4.2191434 -1.3845221 -11.865033 0 128400 -11.865039 -11.865039 2.6263441 2.5730275 3.5572154 1.7487893 -11.865039 0 128500 -11.86504 -11.86504 -0.52710033 -0.46727934 -0.39891403 -0.71510761 -11.86504 0 128600 -11.86504 -11.86504 0.023320149 -0.036276028 0.17521282 -0.06897634 -11.86504 0 128700 -11.86504 -11.86504 0.0083842781 0.0016039379 0.03075916 -0.0072102637 -11.86504 0 128800 -11.86504 -11.86504 -0.0056896484 -0.0067868837 -0.00026452931 -0.010017532 -11.86504 0 128900 -11.86504 -11.86504 0.00013286295 0.00084491356 0.0010891978 -0.0015355225 -11.86504 0 128915 -11.86504 -11.86504 -0.00019819734 -0.00012650865 -0.00019466594 -0.00027341742 -11.86504 0 Loop time of 2.37491 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.864114309 -11.8650403988 -11.8650403988 Force two-norm initial, final = 0.145236 4.02988e-07 Force max component initial, final = 0.135822 1.23079e-07 Final line search alpha, max atom move = 0.5 6.15394e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9624 | 1.9624 | 1.9624 | 0.0 | 82.63 Neigh | 0.046109 | 0.046109 | 0.046109 | 0.0 | 1.94 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 4.67 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.04 Other | | 0.2543 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 23 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 : 128915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128915 -11.857865 -11.857865 84.693769 -11.421521 1.580622 263.92221 -11.857865 0 129000 -11.85857 -11.85857 -3.2563666 -6.169106 -1.7417098 -1.858284 -11.85857 0 129100 -11.858575 -11.858575 0.64936575 0.56899627 1.5991177 -0.22001672 -11.858575 0 129200 -11.858575 -11.858575 0.021041231 -0.16774423 0.018334659 0.21253326 -11.858575 0 129300 -11.858575 -11.858575 0.0095421082 0.0064190715 -0.011918936 0.034126189 -11.858575 0 129400 -11.858575 -11.858575 0.013393868 0.016555988 0.020341554 0.0032840619 -11.858575 0 129500 -11.858575 -11.858575 -0.0003260698 -0.0013374995 0.0013410522 -0.00098176212 -11.858575 0 129600 -11.858575 -11.858575 -0.0017592709 -0.001847314 -0.0016660904 -0.0017644084 -11.858575 0 129625 -11.858575 -11.858575 -2.1407477e-06 -1.0076261e-05 -8.4892435e-06 1.2143261e-05 -11.858575 0 Loop time of 2.45349 on 1 procs for 710 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8578645279 -11.8585747542 -11.8585747542 Force two-norm initial, final = 0.126958 3.35988e-07 Force max component initial, final = 0.118872 6.58361e-08 Final line search alpha, max atom move = 0.5 3.29181e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9687 | 1.9687 | 1.9687 | 0.0 | 80.24 Neigh | 0.040641 | 0.040641 | 0.040641 | 0.0 | 1.66 Comm | 0.077507 | 0.077507 | 0.077507 | 0.0 | 3.16 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.3652 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 10 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 : 129625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129625 -11.85262 -11.85262 69.757078 -14.611298 1.0206962 222.86183 -11.85262 0 129700 -11.85313 -11.85313 -2.3577342 0.1738 -3.9745199 -3.2724826 -11.85313 0 129800 -11.853135 -11.853135 0.10415759 0.04559771 0.036509224 0.23036585 -11.853135 0 129900 -11.853135 -11.853135 0.00049846792 -0.00069911792 0.00049825236 0.0016962693 -11.853135 0 130000 -11.853135 -11.853135 0.0003014095 8.8780364e-05 0.00018018195 0.00063526619 -11.853135 0 130100 -11.853135 -11.853135 2.537314e-06 6.9116746e-06 4.6805309e-06 -3.9802634e-06 -11.853135 0 130200 -11.853135 -11.853135 -9.0472049e-09 -1.2324664e-08 -1.0250248e-08 -4.5667035e-09 -11.853135 0 130300 -11.853135 -11.853135 -8.7468644e-09 -8.3397898e-09 -3.8452437e-09 -1.405556e-08 -11.853135 0 130335 -11.853135 -11.853135 1.1992879e-09 5.9385085e-10 1.2746376e-09 1.7293752e-09 -11.853135 0 Loop time of 2.37974 on 1 procs for 710 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8526204816 -11.8531349702 -11.8531349702 Force two-norm initial, final = 0.107278 1.03202e-12 Force max component initial, final = 0.100428 7.79305e-13 Final line search alpha, max atom move = 1 7.79305e-13 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9812 | 1.9812 | 1.9812 | 0.0 | 83.25 Neigh | 0.027224 | 0.027224 | 0.027224 | 0.0 | 1.14 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 4.33 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.05 Other | | 0.2666 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 7 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 : 130335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130335 -11.848336 -11.848336 56.929768 -13.848029 1.2999228 183.33741 -11.848336 0 130400 -11.848682 -11.848682 -10.416894 -14.624148 -7.5262339 -9.1003008 -11.848682 0 130500 -11.848688 -11.848688 0.10905574 0.12402069 0.055222464 0.14792407 -11.848688 0 130597 -11.848688 -11.848688 0.0018980608 0.0050973396 0.00021919299 0.00037764963 -11.848688 0 Loop time of 0.885497 on 1 procs for 262 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 = -11.8483362914 -11.848688145 -11.848688145 Force two-norm initial, final = 0.0882394 3.16623e-06 Force max component initial, final = 0.0826523 2.29889e-06 Final line search alpha, max atom move = 1 2.29889e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70587 | 0.70587 | 0.70587 | 0.0 | 79.71 Neigh | 0.023513 | 0.023513 | 0.023513 | 0.0 | 2.66 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 3.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.012826 | 0.012826 | 0.012826 | 0.0 | 1.45 Other | | 0.108 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 4 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 : 130597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130597 -11.844961 -11.844961 44.731062 -12.315471 1.5339488 144.97471 -11.844961 0 130600 -11.845019 -11.845019 53.566842 -2.1094416 -18.179006 180.98897 -11.845019 0 130700 -11.845183 -11.845183 0.87642133 0.60421631 0.57435157 1.4506961 -11.845183 0 130800 -11.845183 -11.845183 -0.063363852 0.51135327 -0.017754357 -0.68369046 -11.845183 0 130900 -11.845183 -11.845183 0.06258014 -0.011054465 -0.013728667 0.21252355 -11.845183 0 131000 -11.845183 -11.845183 -0.0010449368 0.0012603803 0.0010875635 -0.0054827542 -11.845183 0 131100 -11.845183 -11.845183 -0.0011059807 -0.0043822111 -0.006143341 0.00720761 -11.845183 0 131200 -11.845183 -11.845183 0.00024239351 0.00044111119 0.00041738905 -0.00013131971 -11.845183 0 131300 -11.845183 -11.845183 0.00026643079 -7.8832483e-06 -3.3361725e-05 0.00084053735 -11.845183 0 131400 -11.845183 -11.845183 -1.7306148e-05 -7.4907782e-06 -1.1758237e-05 -3.2669428e-05 -11.845183 0 131500 -11.845183 -11.845183 -1.3338721e-08 -1.8354046e-08 -2.001947e-08 -1.6426471e-09 -11.845183 0 131597 -11.845183 -11.845183 -1.7709229e-12 -6.9254951e-10 4.0845771e-10 2.7877903e-10 -11.845183 0 Loop time of 3.29055 on 1 procs for 1000 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8449605752 -11.8451831797 -11.8451831797 Force two-norm initial, final = 0.0697698 4.16097e-13 Force max component initial, final = 0.0653809 3.12425e-13 Final line search alpha, max atom move = 1 3.12425e-13 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7581 | 2.7581 | 2.7581 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 4.92 Output | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.02 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.05 Other | | 0.3683 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 131597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131597 -11.842453 -11.842453 32.93285 -9.4309062 1.2518013 106.97765 -11.842453 0 131600 -11.842485 -11.842485 39.915533 -1.9343129 -13.558215 135.23913 -11.842485 0 131700 -11.842577 -11.842577 0.65851667 0.62067747 0.26231733 1.0925552 -11.842577 0 131800 -11.842577 -11.842577 0.01222137 0.0079556654 0.013960161 0.014748283 -11.842577 0 131900 -11.842577 -11.842577 7.7416766e-05 -0.0026487725 0.0013021168 0.0015789061 -11.842577 0 131952 -11.842577 -11.842577 -1.8906255e-06 2.2259184e-06 -1.4301383e-06 -6.4676567e-06 -11.842577 0 Loop time of 1.1071 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8424528396 -11.8425773105 -11.8425773105 Force two-norm initial, final = 0.0515087 8.5771e-08 Force max component initial, final = 0.0482588 2.02469e-08 Final line search alpha, max atom move = 0.5 1.01235e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94771 | 0.94771 | 0.94771 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 3.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.04 Other | | 0.1235 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131952 -11.840778 -11.840778 21.504065 -7.3937602 0.35953014 71.546426 -11.840778 0 132000 -11.840832 -11.840832 -2.1711913 0.33833867 -4.8457764 -2.0061363 -11.840832 0 132100 -11.840834 -11.840834 -0.024697989 0.070801799 -0.046450539 -0.098445227 -11.840834 0 132200 -11.840834 -11.840834 0.0025841802 -0.0027675563 0.0025317451 0.0079883519 -11.840834 0 132208 -11.840834 -11.840834 -0.00041973103 0.00079624802 0.00085655249 -0.0029119936 -11.840834 0 Loop time of 0.847895 on 1 procs for 256 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8407776714 -11.8408336752 -11.8408336752 Force two-norm initial, final = 0.0344596 1.44744e-06 Force max component initial, final = 0.0322825 1.31392e-06 Final line search alpha, max atom move = 1 1.31392e-06 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75518 | 0.75518 | 0.75518 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 3.58 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.04 Other | | 0.06184 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132208 -11.839908 -11.839908 11.224579 -2.7161948 -0.14427053 36.534201 -11.839908 0 132300 -11.839924 -11.839924 0.12278759 0.0023644269 0.12468124 0.2413171 -11.839924 0 132400 -11.839924 -11.839924 0.003872258 0.0069026647 0.0050860245 -0.00037191528 -11.839924 0 132500 -11.839924 -11.839924 -0.00078188633 -0.00017119522 -0.00082144404 -0.0013530197 -11.839924 0 132600 -11.839924 -11.839924 -1.6642852e-05 -3.6743245e-05 1.287324e-05 -2.6058551e-05 -11.839924 0 132700 -11.839924 -11.839924 -1.2996384e-05 5.1587692e-06 2.2234282e-05 -6.6382203e-05 -11.839924 0 132702 -11.839924 -11.839924 -2.0989792e-06 -1.8331225e-05 -4.2960326e-06 1.633032e-05 -11.839924 0 Loop time of 1.59647 on 1 procs for 494 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8399084168 -11.839923587 -11.839923587 Force two-norm initial, final = 0.0175802 1.26432e-08 Force max component initial, final = 0.016487 8.27311e-09 Final line search alpha, max atom move = 1 8.27311e-09 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 6.63 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.1568 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132702 -11.839837 -11.839837 1.7388574 0.89825372 0.36978448 3.9485341 -11.839837 0 132800 -11.839838 -11.839838 0.0079367181 -0.0074827144 0.0060983792 0.02519449 -11.839838 0 132900 -11.839838 -11.839838 -7.1323733e-06 1.9358427e-06 -4.4905853e-06 -1.8842377e-05 -11.839838 0 133000 -11.839838 -11.839838 -2.7303621e-08 -1.5602317e-07 -2.3066245e-07 3.0477475e-07 -11.839838 0 133069 -11.839838 -11.839838 -2.0886452e-09 -7.1648984e-09 -7.424578e-09 8.3235407e-09 -11.839838 0 Loop time of 1.23691 on 1 procs for 367 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8398374742 -11.8398376399 -11.8398376399 Force two-norm initial, final = 0.00193123 7.37525e-12 Force max component initial, final = 0.00178202 3.75652e-12 Final line search alpha, max atom move = 1 3.75652e-12 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 2.19 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.1722 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133069 -11.840562 -11.840562 -8.5248296 2.3379091 0.23109267 -28.143491 -11.840562 0 133100 -11.84057 -11.84057 -0.057667996 -0.34469862 1.9722162 -1.8005216 -11.84057 0 133200 -11.840571 -11.840571 0.061790403 0.091988673 0.00046847068 0.092914066 -11.840571 0 133300 -11.840571 -11.840571 0.048350416 0.064723261 0.035321634 0.045006354 -11.840571 0 133400 -11.840571 -11.840571 0.0093043447 0.030949253 -0.0028957729 -0.00014044601 -11.840571 0 133500 -11.840571 -11.840571 0.00014414585 0.00018597044 -2.4271443e-06 0.00024889425 -11.840571 0 133600 -11.840571 -11.840571 2.7884863e-06 1.6710197e-06 3.9904328e-06 2.7040064e-06 -11.840571 0 133700 -11.840571 -11.840571 7.4378227e-08 3.0512037e-08 2.4251343e-07 -4.989079e-08 -11.840571 0 133800 -11.840571 -11.840571 1.3412131e-10 -2.2891155e-09 6.043312e-10 2.0871482e-09 -11.840571 0 133817 -11.840571 -11.840571 5.9985481e-10 1.9086643e-10 1.5112062e-09 9.7491837e-11 -11.840571 0 Loop time of 2.43134 on 1 procs for 748 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8405616877 -11.8405711668 -11.8405711668 Force two-norm initial, final = 0.0135673 7.39546e-13 Force max component initial, final = 0.0127016 6.81993e-13 Final line search alpha, max atom move = 1 6.81993e-13 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1093 | 2.1093 | 2.1093 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079279 | 0.079279 | 0.079279 | 0.0 | 3.26 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Other | | 0.2412 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133817 -11.842087 -11.842087 -18.58847 5.8968197 -0.75218489 -60.910044 -11.842087 0 133900 -11.84213 -11.84213 1.6598671 3.0851626 1.1035224 0.79091628 -11.84213 0 134000 -11.842131 -11.842131 -0.04881989 -0.013986591 0.02144288 -0.15391596 -11.842131 0 134100 -11.842131 -11.842131 -0.0022495892 -0.0043140825 0.0048546293 -0.0072893145 -11.842131 0 134172 -11.842131 -11.842131 4.877562e-07 -4.4633942e-05 8.9844909e-06 3.711272e-05 -11.842131 0 Loop time of 1.19357 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8420871766 -11.842130622 -11.842130622 Force two-norm initial, final = 0.0293026 1.65771e-07 Force max component initial, final = 0.027488 3.91129e-08 Final line search alpha, max atom move = 0.5 1.95565e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026413 | 0.026413 | 0.026413 | 0.0 | 2.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.1282 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134172 -11.844438 -11.844438 -28.785554 7.1191047 -1.1549231 -92.320845 -11.844438 0 134200 -11.844528 -11.844528 -5.0520636 -3.9286339 -8.2317647 -2.9957923 -11.844528 0 134300 -11.84454 -11.84454 -0.012991363 0.038768984 -0.035984391 -0.041758683 -11.84454 0 134400 -11.84454 -11.84454 -0.00080551995 -0.001484017 0.00014030077 -0.0010728436 -11.84454 0 134500 -11.84454 -11.84454 -0.00024065186 -0.00065146327 1.9718632e-05 -9.0210928e-05 -11.84454 0 134600 -11.84454 -11.84454 1.7833706e-05 7.0750281e-05 -2.7665023e-05 1.041586e-05 -11.84454 0 134700 -11.84454 -11.84454 1.1337685e-07 1.511229e-08 1.1051588e-07 2.1450239e-07 -11.84454 0 134800 -11.84454 -11.84454 1.74147e-09 -8.5144166e-09 5.6230188e-09 8.1158077e-09 -11.84454 0 134828 -11.84454 -11.84454 1.1515536e-09 -2.3886075e-09 -1.8738771e-09 7.7171454e-09 -11.84454 0 Loop time of 2.15489 on 1 procs for 656 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 = -11.8444376268 -11.8445396482 -11.8445396482 Force two-norm initial, final = 0.0443584 3.8266e-12 Force max component initial, final = 0.0416578 3.48217e-12 Final line search alpha, max atom move = 1 3.48217e-12 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7175 | 1.7175 | 1.7175 | 0.0 | 79.70 Neigh | 0.0042207 | 0.0042207 | 0.0042207 | 0.0 | 0.20 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 5.44 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.3145 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 4 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 : 134828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134828 -11.847654 -11.847654 -37.298956 10.770461 -0.73627083 -121.93106 -11.847654 0 134900 -11.847831 -11.847831 -2.9739385 3.9561919 -11.1457 -1.7323076 -11.847831 0 135000 -11.847837 -11.847837 -0.51708571 -0.99105616 -0.21981641 -0.34038457 -11.847837 0 135100 -11.847838 -11.847838 0.09663132 -0.038122336 0.31824876 0.0097675336 -11.847838 0 135200 -11.847838 -11.847838 0.023872566 0.11868756 -0.077541877 0.03047202 -11.847838 0 135300 -11.847838 -11.847838 -0.0034937084 -0.012398873 -0.0013784856 0.0032962333 -11.847838 0 135400 -11.847838 -11.847838 -0.000448567 -0.00052121204 -0.00074386405 -8.0624904e-05 -11.847838 0 135500 -11.847838 -11.847838 1.8846993e-06 5.9974009e-07 3.1378594e-06 1.9164985e-06 -11.847838 0 135533 -11.847838 -11.847838 7.7490912e-10 1.8268177e-08 2.5311936e-09 -1.8474643e-08 -11.847838 0 Loop time of 2.29994 on 1 procs for 705 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8476539347 -11.847837548 -11.847837548 Force two-norm initial, final = 0.0587086 2.19761e-10 Force max component initial, final = 0.0550074 5.6106e-11 Final line search alpha, max atom move = 0.5 2.8053e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 83.28 Neigh | 0.031194 | 0.031194 | 0.031194 | 0.0 | 1.36 Comm | 0.087337 | 0.087337 | 0.087337 | 0.0 | 3.80 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.05 Other | | 0.2647 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 6 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 : 135533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135533 -11.851776 -11.851776 -47.97233 10.881721 -1.7942072 -153.0045 -11.851776 0 135600 -11.852065 -11.852065 -2.474302 -6.1410324 -3.0145053 1.7326316 -11.852065 0 135700 -11.852069 -11.852069 -0.29942972 -0.15903971 -0.66414548 -0.075103959 -11.852069 0 135800 -11.852069 -11.852069 -0.094412436 0.17638407 -0.36710386 -0.092517514 -11.852069 0 135900 -11.852069 -11.852069 0.22818033 0.15106882 0.27283274 0.26063943 -11.852069 0 136000 -11.852069 -11.852069 0.0070158513 0.012236 0.012409966 -0.003598412 -11.852069 0 136047 -11.852069 -11.852069 -0.00018068875 -0.001136205 0.0021953569 -0.0016012181 -11.852069 0 Loop time of 1.72588 on 1 procs for 514 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8517758264 -11.8520691029 -11.8520691029 Force two-norm initial, final = 0.073575 2.13151e-06 Force max component initial, final = 0.069007 9.89831e-07 Final line search alpha, max atom move = 1 9.89831e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 80.22 Neigh | 0.035123 | 0.035123 | 0.035123 | 0.0 | 2.04 Comm | 0.097921 | 0.097921 | 0.097921 | 0.0 | 5.67 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.2072 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 14 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 : 136047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136047 -11.85685 -11.85685 -58.016181 10.992636 -1.7300919 -183.31109 -11.85685 0 136100 -11.85726 -11.85726 8.8055532 9.6285351 -4.2402834 21.028408 -11.85726 0 136200 -11.857279 -11.857279 0.62896776 0.63515466 0.16100383 1.0907448 -11.857279 0 136300 -11.857279 -11.857279 -0.047912927 0.051070217 -0.13384476 -0.060964243 -11.857279 0 136400 -11.857279 -11.857279 -0.00026733243 -0.001744645 0.0024791062 -0.0015364584 -11.857279 0 136472 -11.857279 -11.857279 4.3785629e-06 -1.4647612e-06 7.7517171e-06 6.8487329e-06 -11.857279 0 Loop time of 1.40658 on 1 procs for 425 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8568500324 -11.8572786514 -11.8572786514 Force two-norm initial, final = 0.0881117 1.38348e-08 Force max component initial, final = 0.0826473 3.60261e-09 Final line search alpha, max atom move = 0.5 1.8013e-09 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 77.60 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 2.25 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 7.69 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.1745 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 13 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 : 136472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136472 -11.862922 -11.862922 -67.78425 10.10747 -1.5445227 -211.9157 -11.862922 0 136500 -11.863452 -11.863452 -15.648067 -31.301921 -52.76871 37.126429 -11.863452 0 136600 -11.863507 -11.863507 0.074652924 0.52599871 0.55044916 -0.8524891 -11.863507 0 136700 -11.863508 -11.863508 -0.05310263 -0.043291305 -0.054493422 -0.061523163 -11.863508 0 136800 -11.863508 -11.863508 0.015634782 0.001973787 0.0081839141 0.036746646 -11.863508 0 136837 -11.863508 -11.863508 -2.2974238e-05 -1.1064274e-05 -3.2770643e-05 -2.5087798e-05 -11.863508 0 Loop time of 1.25816 on 1 procs for 365 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8629218999 -11.8635076887 -11.8635076887 Force two-norm initial, final = 0.101881 2.82093e-07 Force max component initial, final = 0.0955044 6.27412e-08 Final line search alpha, max atom move = 0.5 3.13706e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96526 | 0.96526 | 0.96526 | 0.0 | 76.72 Neigh | 0.036742 | 0.036742 | 0.036742 | 0.0 | 2.92 Comm | 0.053432 | 0.053432 | 0.053432 | 0.0 | 4.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.202 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 16 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 : 136837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136837 -11.87001 -11.87001 -76.975371 7.872515 -0.50575957 -238.29287 -11.87001 0 136900 -11.87076 -11.87076 3.4129122 4.1183631 2.2434424 3.8769313 -11.87076 0 137000 -11.870772 -11.870772 -0.21223164 0.43464555 0.60641277 -1.6777533 -11.870772 0 137100 -11.870772 -11.870772 -0.11551214 0.012829409 -0.13893499 -0.22043083 -11.870772 0 137200 -11.870772 -11.870772 -0.016418735 -0.015636527 -0.01532561 -0.018294068 -11.870772 0 137300 -11.870772 -11.870772 0.002189303 0.0016401937 0.0012621867 0.0036655286 -11.870772 0 137400 -11.870772 -11.870772 0.017224943 0.019802257 0.027513415 0.0043591571 -11.870772 0 137403 -11.870772 -11.870772 -0.010837635 -0.0069888039 -0.024831835 -0.00069226659 -11.870772 0 Loop time of 1.90131 on 1 procs for 566 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 = -11.870010166 -11.8707716493 -11.8707716493 Force two-norm initial, final = 0.114612 1.21508e-05 Force max component initial, final = 0.107341 1.11803e-05 Final line search alpha, max atom move = 1 1.11803e-05 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 77.40 Neigh | 0.031295 | 0.031295 | 0.031295 | 0.0 | 1.65 Comm | 0.13022 | 0.13022 | 0.13022 | 0.0 | 6.85 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.267 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 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 : 137403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137403 -11.878095 -11.878095 -85.763967 3.2902932 0.39396754 -260.97616 -11.878095 0 137500 -11.879026 -11.879026 0.34626254 -0.13275933 -0.080349029 1.251896 -11.879026 0 137600 -11.879027 -11.879027 0.20290832 0.25041137 0.51129599 -0.15298239 -11.879027 0 137700 -11.879027 -11.879027 0.0036049762 -0.0073399285 0.0067415907 0.011413266 -11.879027 0 137766 -11.879027 -11.879027 3.3941728e-05 3.6705623e-05 3.2171075e-05 3.2948485e-05 -11.879027 0 Loop time of 1.25031 on 1 procs for 363 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8780952875 -11.8790269457 -11.8790269457 Force two-norm initial, final = 0.125613 1.22365e-07 Force max component initial, final = 0.117496 1.83355e-08 Final line search alpha, max atom move = 0.5 9.16775e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0057 | 1.0057 | 1.0057 | 0.0 | 80.44 Neigh | 0.01675 | 0.01675 | 0.01675 | 0.0 | 1.34 Comm | 0.061655 | 0.061655 | 0.061655 | 0.0 | 4.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.1655 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 15 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 : 137766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137766 -11.887015 -11.887015 -92.943185 -3.6064073 2.1184151 -277.34156 -11.887015 0 137800 -11.888032 -11.888032 -7.3424045 25.118669 -55.861706 8.7158231 -11.888032 0 137900 -11.888087 -11.888087 0.77331338 -1.3575303 2.8817824 0.79568808 -11.888087 0 138000 -11.88809 -11.88809 0.29836791 -0.92175617 -0.16138689 1.9782468 -11.88809 0 138100 -11.888091 -11.888091 -0.17616919 -0.24094007 -0.45903203 0.17146454 -11.888091 0 138200 -11.888092 -11.888092 0.030016767 0.083292128 0.13741993 -0.13066176 -11.888092 0 138300 -11.888092 -11.888092 0.0092449177 0.015393494 0.031460079 -0.01911882 -11.888092 0 138400 -11.888092 -11.888092 0.0059672956 0.015225804 0.015835987 -0.013159904 -11.888092 0 138500 -11.888092 -11.888092 0.00030789283 -0.00070460646 0.00099440288 0.00063388207 -11.888092 0 138575 -11.888092 -11.888092 1.5951469e-05 -1.9062444e-05 4.240919e-05 2.4507662e-05 -11.888092 0 Loop time of 2.68505 on 1 procs for 809 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8870149141 -11.8880915389 -11.8880915389 Force two-norm initial, final = 0.133628 2.50261e-08 Force max component initial, final = 0.124792 1.90718e-08 Final line search alpha, max atom move = 1 1.90718e-08 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2764 | 2.2764 | 2.2764 | 0.0 | 84.78 Neigh | 0.020388 | 0.020388 | 0.020388 | 0.0 | 0.76 Comm | 0.088139 | 0.088139 | 0.088139 | 0.0 | 3.28 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.05 Other | | 0.2983 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 11 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 : 138575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138575 -11.896453 -11.896453 -95.113154 -13.396121 7.8498223 -279.79316 -11.896453 0 138600 -11.897471 -11.897471 -2.8984989 -10.466932 -5.3015868 7.0730223 -11.897471 0 138700 -11.897567 -11.897567 0.23932182 -1.387971 2.9485729 -0.84263636 -11.897567 0 138800 -11.897576 -11.897576 0.77922731 1.2931798 -1.0969987 2.1415008 -11.897576 0 138900 -11.897577 -11.897577 0.24844241 0.55974136 0.15663351 0.028952369 -11.897577 0 139000 -11.897577 -11.897577 -0.073753795 -0.13839763 -0.046317273 -0.036546478 -11.897577 0 139100 -11.897577 -11.897577 -0.016952228 0.018217096 -0.016432618 -0.052641163 -11.897577 0 139200 -11.897577 -11.897577 -0.0095222154 -0.022212402 -0.0083944327 0.0020401881 -11.897577 0 139300 -11.897577 -11.897577 -0.0011847561 0.003418433 -0.0045264132 -0.0024462881 -11.897577 0 139400 -11.897577 -11.897577 -5.9255713e-07 -2.6078799e-06 -3.1013648e-06 3.9315733e-06 -11.897577 0 Loop time of 2.66471 on 1 procs for 825 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 = -11.8964530047 -11.8975773308 -11.8975773308 Force two-norm initial, final = 0.135276 4.62982e-09 Force max component initial, final = 0.125817 1.76809e-09 Final line search alpha, max atom move = 1 1.76809e-09 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 84.75 Neigh | 0.045001 | 0.045001 | 0.045001 | 0.0 | 1.69 Comm | 0.095489 | 0.095489 | 0.095489 | 0.0 | 3.58 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.05 Other | | 0.2642 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 16 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 : 139400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139400 -11.905761 -11.905761 -92.607699 -25.357431 14.053182 -266.51885 -11.905761 0 139500 -11.906788 -11.906788 5.3168744 2.2880127 6.6767721 6.9858383 -11.906788 0 139600 -11.90679 -11.90679 -0.21734952 -0.29345382 -0.23272557 -0.12586918 -11.90679 0 139700 -11.90679 -11.90679 0.0050370692 0.029201748 0.017487507 -0.031578048 -11.90679 0 139800 -11.90679 -11.90679 -0.0013128609 -0.0050096889 0.0080827311 -0.0070116249 -11.90679 0 139900 -11.90679 -11.90679 -8.0251923e-05 4.9342184e-05 -0.00012194037 -0.00016815758 -11.90679 0 139934 -11.90679 -11.90679 -4.1929535e-05 -1.5233027e-05 0.00010765414 -0.00021820972 -11.90679 0 Loop time of 1.81228 on 1 procs for 534 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 = -11.9057614332 -11.9067904035 -11.9067904035 Force two-norm initial, final = 0.129498 1.10832e-07 Force max component initial, final = 0.119776 9.80757e-08 Final line search alpha, max atom move = 1 9.80757e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 80.58 Neigh | 0.044718 | 0.044718 | 0.044718 | 0.0 | 2.47 Comm | 0.099708 | 0.099708 | 0.099708 | 0.0 | 5.50 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.2064 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 25 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 : 139934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139934 -11.913978 -11.913978 -80.341209 -38.864367 24.262395 -226.42165 -11.913978 0 140000 -11.914715 -11.914715 -7.5161889 -7.0053831 -5.8473661 -9.6958175 -11.914715 0 140100 -11.914723 -11.914723 -0.4490275 -1.5393127 -0.79046219 0.98269234 -11.914723 0 140200 -11.914724 -11.914724 -0.15046885 -0.12252308 -0.65233676 0.3234533 -11.914724 0 140300 -11.914724 -11.914724 0.014858558 0.20320434 0.078109143 -0.23673781 -11.914724 0 140400 -11.914724 -11.914724 0.0075452136 -0.0038521073 0.0037928376 0.02269491 -11.914724 0 140488 -11.914724 -11.914724 0.00061650663 0.00040493732 0.001800531 -0.00035594842 -11.914724 0 Loop time of 1.84683 on 1 procs for 554 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 = -11.913977857 -11.914723759 -11.914723759 Force two-norm initial, final = 0.11159 9.45866e-07 Force max component initial, final = 0.1017 8.08306e-07 Final line search alpha, max atom move = 1 8.08306e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5658 | 1.5658 | 1.5658 | 0.0 | 84.78 Neigh | 0.067972 | 0.067972 | 0.067972 | 0.0 | 3.68 Comm | 0.081945 | 0.081945 | 0.081945 | 0.0 | 4.44 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.1301 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 13 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 : 140488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140488 -11.919884 -11.919884 -57.897159 -52.195419 37.518502 -159.01456 -11.919884 0 140500 -11.92018 -11.92018 -7.6146014 -5.0840879 -9.3928016 -8.3669147 -11.92018 0 140600 -11.920248 -11.920248 0.061723188 0.59818366 -0.7176814 0.3046673 -11.920248 0 140700 -11.920248 -11.920248 0.33951647 0.29955526 0.53536946 0.18362468 -11.920248 0 140800 -11.920248 -11.920248 0.014705096 0.031892105 0.0060102337 0.0062129508 -11.920248 0 140900 -11.920248 -11.920248 -0.014549277 -0.026361387 -0.0053668547 -0.01191959 -11.920248 0 141000 -11.920248 -11.920248 -5.9562709e-05 0.00019669819 -0.00016398359 -0.00021140273 -11.920248 0 141100 -11.920248 -11.920248 8.1463607e-08 1.9341486e-09 2.0015161e-07 4.2305062e-08 -11.920248 0 141200 -11.920248 -11.920248 2.2771634e-09 -3.3214409e-09 1.1792996e-08 -1.640065e-09 -11.920248 0 141234 -11.920248 -11.920248 2.0169997e-09 2.0031515e-09 2.6283541e-09 1.4194935e-09 -11.920248 0 Loop time of 2.41823 on 1 procs for 746 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9198838393 -11.9202482982 -11.9202482982 Force two-norm initial, final = 0.0823219 1.72542e-12 Force max component initial, final = 0.071391 1.17947e-12 Final line search alpha, max atom move = 1 1.17947e-12 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 79.14 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.89 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 5.44 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.05 Other | | 0.3497 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 8 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 : 141234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141234 -11.922564 -11.922564 -26.479545 -61.994767 52.239845 -69.683713 -11.922564 0 141300 -11.922634 -11.922634 -0.040410975 -1.5578892 3.0607988 -1.6241426 -11.922634 0 141400 -11.922635 -11.922635 0.084775607 0.87869049 -0.81697449 0.19261083 -11.922635 0 141500 -11.922636 -11.922636 0.013438944 -0.079259209 0.13475863 -0.015182587 -11.922636 0 141600 -11.922636 -11.922636 -0.0016083716 -0.015885661 -0.016335172 0.027395719 -11.922636 0 141700 -11.922636 -11.922636 -0.00087876958 -0.0017799843 -0.0015256564 0.00066933193 -11.922636 0 141800 -11.922636 -11.922636 -4.9151377e-05 -2.060051e-05 -1.3706188e-05 -0.00011314743 -11.922636 0 141900 -11.922636 -11.922636 -1.6607794e-05 1.7929482e-06 -4.0796912e-05 -1.0819419e-05 -11.922636 0 141973 -11.922636 -11.922636 5.4215158e-08 1.7783972e-07 8.2000314e-10 -1.6014254e-08 -11.922636 0 Loop time of 2.38985 on 1 procs for 739 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9225644801 -11.9226355828 -11.9226355828 Force two-norm initial, final = 0.0496571 3.29447e-10 Force max component initial, final = 0.0312753 8.32823e-11 Final line search alpha, max atom move = 0.5 4.16412e-11 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.011 | 2.011 | 2.011 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087664 | 0.087664 | 0.087664 | 0.0 | 3.67 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.05 Other | | 0.2896 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 141973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141973 -11.921927 -11.921927 7.4808612 -63.224846 62.875956 22.791473 -11.921927 0 142000 -11.92194 -11.92194 -0.26293175 -1.1383956 5.0417886 -4.6921883 -11.92194 0 142100 -11.921941 -11.921941 0.029008582 0.029146553 0.050587083 0.0072921095 -11.921941 0 142200 -11.921941 -11.921941 0.00066250503 -0.01280208 0.030062406 -0.015272811 -11.921941 0 142300 -11.921941 -11.921941 -0.0025727065 -0.0016568026 -0.0015911503 -0.0044701666 -11.921941 0 142400 -11.921941 -11.921941 -4.0948884e-06 -1.9766295e-06 -5.3981987e-06 -4.9098369e-06 -11.921941 0 142500 -11.921941 -11.921941 -9.0286812e-07 1.0439091e-06 -2.9972254e-06 -7.5528802e-07 -11.921941 0 142560 -11.921941 -11.921941 -2.1833183e-08 -5.388285e-09 -1.4344073e-08 -4.576719e-08 -11.921941 0 Loop time of 1.89934 on 1 procs for 587 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.921927429 -11.9219407608 -11.9219407608 Force two-norm initial, final = 0.0415147 3.46227e-11 Force max component initial, final = 0.0283727 2.05381e-11 Final line search alpha, max atom move = 1 2.05381e-11 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 78.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 7.06 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.2667 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 142560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142560 -11.918218 -11.918218 42.228053 8.9135358 4.5220286 113.24859 -11.918218 0 142600 -11.918372 -11.918372 0.66265016 -7.4450821 1.9194316 7.513601 -11.918372 0 142700 -11.918378 -11.918378 -0.50769265 -0.20314645 -1.1444734 -0.1754581 -11.918378 0 142800 -11.918378 -11.918378 -0.019299151 0.097267813 -0.14265014 -0.012515131 -11.918378 0 142900 -11.918378 -11.918378 -0.0068701901 0.078309291 -0.038843118 -0.060076743 -11.918378 0 143000 -11.918378 -11.918378 1.1681826e-05 -0.0015208287 0.0042256516 -0.0026697774 -11.918378 0 143100 -11.918378 -11.918378 -9.5795848e-05 -0.00013605866 -7.3610811e-05 -7.7718069e-05 -11.918378 0 143200 -11.918378 -11.918378 2.8438292e-07 -1.0754528e-06 1.4407368e-06 4.8786474e-07 -11.918378 0 143300 -11.918378 -11.918378 -5.2202196e-09 -4.6564793e-08 1.1381922e-08 1.9522212e-08 -11.918378 0 143335 -11.918378 -11.918378 1.0263693e-09 1.3816e-09 -4.2680916e-10 2.1243169e-09 -11.918378 0 Loop time of 2.5802 on 1 procs for 775 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9182182236 -11.9183780506 -11.9183780506 Force two-norm initial, final = 0.0550961 2.75875e-12 Force max component initial, final = 0.0508232 9.53291e-13 Final line search alpha, max atom move = 0.5 4.76646e-13 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073923 | 0.073923 | 0.073923 | 0.0 | 2.86 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.05 Other | | 0.2391 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 143335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143335 -11.914593 -11.914593 40.414943 -54.467782 60.10598 115.60663 -11.914593 0 143400 -11.914766 -11.914766 -0.62694973 5.1983527 -2.863929 -4.2152729 -11.914766 0 143500 -11.914767 -11.914767 0.047677284 -0.40365921 0.25423334 0.29245772 -11.914767 0 143600 -11.914767 -11.914767 0.0046390369 0.01328564 0.00033406091 0.0002974097 -11.914767 0 143690 -11.914767 -11.914767 1.0291154e-05 -3.8640324e-05 1.5227703e-05 5.4286084e-05 -11.914767 0 Loop time of 1.1409 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9145930604 -11.914766925 -11.914766925 Force two-norm initial, final = 0.0669445 1.65346e-07 Force max component initial, final = 0.0518917 3.57727e-08 Final line search alpha, max atom move = 0.5 1.78864e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91226 | 0.91226 | 0.91226 | 0.0 | 79.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038389 | 0.038389 | 0.038389 | 0.0 | 3.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1895 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 143690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143690 -11.90992 -11.90992 54.318945 -46.731004 57.986948 151.70089 -11.90992 0 143700 -11.910142 -11.910142 -3.621401 -18.638078 33.574949 -25.801074 -11.910142 0 143800 -11.910198 -11.910198 0.89200252 0.74282194 2.2637782 -0.33059254 -11.910198 0 143900 -11.910198 -11.910198 0.10112874 0.12561361 0.017529751 0.16024285 -11.910198 0 144000 -11.910198 -11.910198 0.023059288 0.032675512 0.015120947 0.021381406 -11.910198 0 144100 -11.910198 -11.910198 -0.00024417121 -0.00050676472 -0.00027015214 4.4403243e-05 -11.910198 0 144200 -11.910198 -11.910198 3.020261e-07 -1.3657398e-06 -8.8895914e-07 3.1607773e-06 -11.910198 0 144300 -11.910198 -11.910198 -2.3798892e-09 1.8290459e-09 2.4640055e-09 -1.1432719e-08 -11.910198 0 144400 -11.910198 -11.910198 7.5065706e-10 -2.941813e-09 4.244581e-09 9.4920315e-10 -11.910198 0 144422 -11.910198 -11.910198 -1.7144627e-10 1.0266268e-09 -9.1218974e-10 -6.2877591e-10 -11.910198 0 Loop time of 2.39195 on 1 procs for 732 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9099199635 -11.910198375 -11.910198375 Force two-norm initial, final = 0.0807186 7.11738e-13 Force max component initial, final = 0.0681064 4.61111e-13 Final line search alpha, max atom move = 1 4.61111e-13 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0444 | 2.0444 | 2.0444 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 5.11 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.05 Other | | 0.2237 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144422 -11.905212 -11.905212 55.629936 -40.249565 51.460969 155.6784 -11.905212 0 144500 -11.905503 -11.905503 -0.17615258 -1.0328376 0.57815114 -0.073771277 -11.905503 0 144600 -11.905505 -11.905505 -0.079633634 -0.23336436 0.1099443 -0.11548085 -11.905505 0 144700 -11.905505 -11.905505 -0.017669908 -0.040472889 0.012072785 -0.024609618 -11.905505 0 144800 -11.905505 -11.905505 -0.022200789 -0.0096953455 -0.038054236 -0.018852785 -11.905505 0 144900 -11.905505 -11.905505 9.6442543e-05 -0.0015660758 -0.0060396372 0.0078950406 -11.905505 0 145000 -11.905505 -11.905505 0.00055359937 0.00051224236 0.00057099624 0.0005775595 -11.905505 0 145035 -11.905505 -11.905505 1.1852011e-05 0.00031306099 -0.00046760735 0.00019010239 -11.905505 0 Loop time of 1.94368 on 1 procs for 613 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 = -11.9052116294 -11.9055047336 -11.9055047336 Force two-norm initial, final = 0.0809623 2.74641e-07 Force max component initial, final = 0.0699107 2.1003e-07 Final line search alpha, max atom move = 1 2.1003e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6329 | 1.6329 | 1.6329 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090695 | 0.090695 | 0.090695 | 0.0 | 4.67 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.2189 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145035 -11.900987 -11.900987 50.753574 -32.987634 42.584391 142.66397 -11.900987 0 145100 -11.901225 -11.901225 4.1583772 1.6899054 4.7585381 6.0266881 -11.901225 0 145200 -11.901229 -11.901229 -0.17637201 1.1833191 -0.7982226 -0.91421256 -11.901229 0 145300 -11.901229 -11.901229 -0.013803504 -0.23651403 0.15844998 0.036653545 -11.901229 0 145400 -11.901229 -11.901229 0.0019617284 -0.0056596168 -0.010984812 0.022529614 -11.901229 0 145500 -11.901229 -11.901229 -0.00018537162 -0.00019114821 -0.00020274195 -0.00016222469 -11.901229 0 145600 -11.901229 -11.901229 2.6345014e-08 -3.7259214e-07 -1.2800713e-08 4.6442789e-07 -11.901229 0 145601 -11.901229 -11.901229 1.2764307e-08 1.7924046e-07 -6.2061518e-09 -1.3474139e-07 -11.901229 0 Loop time of 1.92042 on 1 procs for 566 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 = -11.900986649 -11.9012291284 -11.9012291284 Force two-norm initial, final = 0.0732068 1.90718e-10 Force max component initial, final = 0.0640841 8.05424e-11 Final line search alpha, max atom move = 1 8.05424e-11 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 82.45 Neigh | 0.019461 | 0.019461 | 0.019461 | 0.0 | 1.01 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 3.02 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.2585 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 2 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 : 145601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145601 -11.897518 -11.897518 42.710706 -24.765039 33.598761 119.2984 -11.897518 0 145700 -11.897686 -11.897686 0.09986804 -0.010427467 -0.28388622 0.5939178 -11.897686 0 145800 -11.897686 -11.897686 -0.095870917 -0.26810822 0.16827776 -0.18778229 -11.897686 0 145900 -11.897686 -11.897686 -0.10040338 -0.1204835 -0.11925019 -0.061476459 -11.897686 0 146000 -11.897686 -11.897686 0.0045939018 0.0069313996 0.0012375436 0.0056127622 -11.897686 0 146100 -11.897686 -11.897686 -1.0597035e-06 5.3924523e-06 -6.9438101e-06 -1.6277527e-06 -11.897686 0 Loop time of 1.55821 on 1 procs for 499 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8975183253 -11.8976862037 -11.8976862037 Force two-norm initial, final = 0.060651 4.65117e-09 Force max component initial, final = 0.053602 3.1205e-09 Final line search alpha, max atom move = 0.5 1.56025e-09 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 80.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084215 | 0.084215 | 0.084215 | 0.0 | 5.40 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.05 Other | | 0.2167 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146100 -11.894962 -11.894962 31.824615 -17.112758 24.151892 88.434711 -11.894962 0 146200 -11.895052 -11.895052 2.8190396 1.1639444 3.0497918 4.2433825 -11.895052 0 146300 -11.895054 -11.895054 1.2541665 1.0499568 0.94303489 1.7695078 -11.895054 0 146400 -11.895055 -11.895055 0.46833722 0.60493338 0.39832034 0.40175794 -11.895055 0 146500 -11.895055 -11.895055 0.12310376 -0.068751538 0.10165482 0.33640799 -11.895055 0 146600 -11.895055 -11.895055 0.10753404 0.088708276 0.1383918 0.095502044 -11.895055 0 146700 -11.895055 -11.895055 0.016505208 0.01590349 0.041402987 -0.007790854 -11.895055 0 146800 -11.895055 -11.895055 0.0026458858 0.0011631986 0.0021800287 0.00459443 -11.895055 0 146900 -11.895055 -11.895055 0.0011447585 0.0015594989 0.00094118203 0.00093359453 -11.895055 0 147000 -11.895055 -11.895055 4.8468339e-05 0.00010843832 0.00018260271 -0.00014563601 -11.895055 0 147100 -11.895055 -11.895055 -2.0155345e-07 3.4241455e-06 -9.7621874e-07 -3.0525871e-06 -11.895055 0 147159 -11.895055 -11.895055 -1.4396893e-07 -1.4433766e-07 -1.476428e-07 -1.3992632e-07 -11.895055 0 Loop time of 3.44631 on 1 procs for 1059 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8949621168 -11.8950553621 -11.8950553621 Force two-norm initial, final = 0.0447676 2.37125e-10 Force max component initial, final = 0.0397434 6.63618e-11 Final line search alpha, max atom move = 0.5 3.31809e-11 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9111 | 2.9111 | 2.9111 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 4.04 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.05 Other | | 0.3938 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147159 -11.893379 -11.893379 18.491023 -11.322697 13.102512 53.693252 -11.893379 0 147200 -11.893413 -11.893413 -1.7043358 -1.854173 -1.3351981 -1.9236362 -11.893413 0 147300 -11.893415 -11.893415 -1.1315328 -1.2372975 -0.77730839 -1.3799926 -11.893415 0 147400 -11.893415 -11.893415 -0.25924524 -0.19712413 -0.26810788 -0.31250371 -11.893415 0 147500 -11.893415 -11.893415 -0.099065503 -0.054231569 -0.09785883 -0.14510611 -11.893415 0 147600 -11.893415 -11.893415 -0.0002356599 0.000672917 -0.0023589975 0.00097910083 -11.893415 0 147700 -11.893415 -11.893415 1.5401e-05 5.5094485e-05 -2.0273601e-05 1.1382115e-05 -11.893415 0 147800 -11.893415 -11.893415 8.2441389e-06 5.9072188e-05 -4.1890479e-05 7.5507074e-06 -11.893415 0 147900 -11.893415 -11.893415 1.0734893e-06 4.8200067e-07 3.3371281e-07 2.4047544e-06 -11.893415 0 148000 -11.893415 -11.893415 4.2476262e-07 3.3460432e-07 -7.9053495e-08 1.018737e-06 -11.893415 0 148100 -11.893415 -11.893415 1.4159727e-08 3.9708769e-08 -1.0180724e-08 1.2951137e-08 -11.893415 0 148190 -11.893415 -11.893415 3.0369424e-10 -1.5568831e-10 3.436036e-10 7.2316743e-10 -11.893415 0 Loop time of 3.39963 on 1 procs for 1031 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8933788616 -11.893414785 -11.893414785 Force two-norm initial, final = 0.0271527 5.73325e-13 Force max component initial, final = 0.0241343 3.25049e-13 Final line search alpha, max atom move = 1 3.25049e-13 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8531 | 2.8531 | 2.8531 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 4.52 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.05 Other | | 0.3906 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148190 -11.8928 -11.8928 6.5733408 -4.0525404 4.2723429 19.50022 -11.8928 0 148200 -11.892804 -11.892804 -0.1508717 -0.39544122 0.13698621 -0.19416008 -11.892804 0 148300 -11.892805 -11.892805 0.058518284 -0.087292368 0.10623485 0.15661237 -11.892805 0 148400 -11.892805 -11.892805 0.0027339103 0.010102142 -0.011674047 0.0097736357 -11.892805 0 148500 -11.892805 -11.892805 0.00023564272 -0.0016340041 -0.00098824234 0.0033291746 -11.892805 0 148600 -11.892805 -11.892805 0.00036444807 0.00026255477 0.00062730919 0.00020348026 -11.892805 0 148700 -11.892805 -11.892805 4.9303099e-07 9.9234537e-07 1.8451926e-07 3.0222836e-07 -11.892805 0 148800 -11.892805 -11.892805 5.4608115e-10 -5.2824024e-10 1.1738101e-09 9.9267354e-10 -11.892805 0 148828 -11.892805 -11.892805 -4.2234821e-09 -5.0051687e-09 -3.2882523e-09 -4.3770254e-09 -11.892805 0 Loop time of 2.0776 on 1 procs for 638 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 = -11.8928000656 -11.8928050592 -11.8928050592 Force two-norm initial, final = 0.00984818 3.34648e-12 Force max component initial, final = 0.00876597 2.25008e-12 Final line search alpha, max atom move = 1 2.25008e-12 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 2.26 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.05 Other | | 0.2793 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148828 -11.893227 -11.893227 -4.3376257 2.2919414 -2.0523768 -13.252442 -11.893227 0 148900 -11.893229 -11.893229 0.0070494056 0.022203545 0.11785868 -0.11891401 -11.893229 0 149000 -11.893229 -11.893229 2.8037909e-05 0.0004199287 -3.6647412e-05 -0.00029916756 -11.893229 0 149066 -11.893229 -11.893229 -1.035879e-06 1.2802023e-05 -1.7139947e-06 -1.4195665e-05 -11.893229 0 Loop time of 0.774753 on 1 procs for 238 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932269074 -11.8932291021 -11.8932291021 Force two-norm initial, final = 0.00655341 2.43529e-08 Force max component initial, final = 0.00595761 6.38166e-09 Final line search alpha, max atom move = 0.5 3.19083e-09 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70025 | 0.70025 | 0.70025 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 2.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.05662 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149066 -11.894664 -11.894664 -16.609948 8.8841369 -12.124669 -46.589311 -11.894664 0 149100 -11.894689 -11.894689 -1.3619208 3.6463208 -3.4784851 -4.2535981 -11.894689 0 149200 -11.894691 -11.894691 -0.2877447 -0.3780549 0.59873809 -1.0839173 -11.894691 0 149300 -11.894691 -11.894691 -0.039269505 -0.078939241 0.16212182 -0.20099109 -11.894691 0 149400 -11.894691 -11.894691 -0.031049889 -0.048650398 0.045367732 -0.089867 -11.894691 0 149500 -11.894691 -11.894691 -0.00050532643 -0.00136435 -0.00075907381 0.00060744455 -11.894691 0 149600 -11.894691 -11.894691 5.0172412e-05 0.00078304876 -0.00020753263 -0.00042499889 -11.894691 0 149700 -11.894691 -11.894691 3.5181647e-05 -0.00016032548 0.00017775247 8.8117946e-05 -11.894691 0 149800 -11.894691 -11.894691 -9.6067604e-05 -0.00015760525 -7.3852658e-05 -5.6744905e-05 -11.894691 0 149900 -11.894691 -11.894691 -6.3719194e-08 -7.2982236e-07 -8.095806e-07 1.3482454e-06 -11.894691 0 150000 -11.894691 -11.894691 1.0852408e-07 1.0264979e-07 9.6422013e-08 1.2650045e-07 -11.894691 0 150100 -11.894691 -11.894691 -3.4853559e-09 -6.1663886e-09 -6.3540109e-09 2.0643317e-09 -11.894691 0 150135 -11.894691 -11.894691 3.4541897e-11 1.2193736e-09 7.3845264e-10 -1.8542005e-09 -11.894691 0 Loop time of 3.43121 on 1 procs for 1069 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8946640431 -11.8946912369 -11.8946912369 Force two-norm initial, final = 0.0234776 1.33255e-12 Force max component initial, final = 0.0209436 8.33539e-13 Final line search alpha, max atom move = 1 8.33539e-13 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9052 | 2.9052 | 2.9052 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23014 | 0.23014 | 0.23014 | 0.0 | 6.71 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.02 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.05 Other | | 0.2935 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 150135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150135 -11.897082 -11.897082 -26.652204 16.96643 -20.195766 -76.727274 -11.897082 0 150200 -11.897156 -11.897156 2.1867571 6.81399 -2.5610914 2.3073729 -11.897156 0 150300 -11.897158 -11.897158 -0.0082253426 -0.084267889 0.14095684 -0.081364977 -11.897158 0 150400 -11.897158 -11.897158 0.0070796443 0.01848713 0.0012702836 0.0014815198 -11.897158 0 150500 -11.897158 -11.897158 0.0012818543 0.0016187682 0.0005645934 0.0016622013 -11.897158 0 150600 -11.897158 -11.897158 3.6717007e-05 1.2079237e-05 2.207707e-05 7.5994713e-05 -11.897158 0 150700 -11.897158 -11.897158 3.249519e-05 -1.1716943e-06 3.1202057e-06 9.5537058e-05 -11.897158 0 150800 -11.897158 -11.897158 7.3091657e-06 7.9885248e-06 1.2162529e-06 1.2722719e-05 -11.897158 0 150900 -11.897158 -11.897158 4.0997492e-07 2.0184621e-07 6.210009e-07 4.0707765e-07 -11.897158 0 151000 -11.897158 -11.897158 5.3296663e-09 2.2181063e-08 -3.068206e-09 -3.1238579e-09 -11.897158 0 151016 -11.897158 -11.897158 -5.8867059e-09 -1.9769269e-09 -9.260125e-09 -6.4230657e-09 -11.897158 0 Loop time of 2.86947 on 1 procs for 881 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8970817766 -11.8971578612 -11.8971578612 Force two-norm initial, final = 0.0389309 5.95349e-12 Force max component initial, final = 0.0344886 4.16184e-12 Final line search alpha, max atom move = 1 4.16184e-12 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3735 | 2.3735 | 2.3735 | 0.0 | 82.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 4.59 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.02 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.05 Other | | 0.3623 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151016 -11.900408 -11.900408 -36.984513 21.702919 -28.389202 -104.26726 -11.900408 0 151100 -11.90055 -11.90055 1.1779357 1.4273873 0.75809168 1.3483282 -11.90055 0 151200 -11.900551 -11.900551 0.015381267 0.15075648 0.25069177 -0.35530445 -11.900551 0 151300 -11.900551 -11.900551 -0.015870228 -0.044419934 -0.10403204 0.10084129 -11.900551 0 151400 -11.900551 -11.900551 -0.056899505 -0.026321328 -0.093147948 -0.051229238 -11.900551 0 151500 -11.900551 -11.900551 0.00045489186 0.0015173981 -0.0087724156 0.0086196931 -11.900551 0 151600 -11.900551 -11.900551 0.00039365264 0.00032282254 0.00090647755 -4.8342183e-05 -11.900551 0 151700 -11.900551 -11.900551 -0.00057411078 -0.00050904427 -0.00035268375 -0.00086060432 -11.900551 0 151723 -11.900551 -11.900551 -8.1374347e-07 -1.1332948e-07 -1.7690209e-06 -5.5888005e-07 -11.900551 0 Loop time of 2.3993 on 1 procs for 707 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9004076192 -11.900550688 -11.900550688 Force two-norm initial, final = 0.0528986 4.06378e-08 Force max component initial, final = 0.0468606 9.91676e-09 Final line search alpha, max atom move = 0.5 4.95838e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.941 | 1.941 | 1.941 | 0.0 | 80.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 5.46 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.05 Other | | 0.3258 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 151723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151723 -11.904508 -11.904508 -45.390835 27.49922 -36.77122 -126.9005 -11.904508 0 151800 -11.904719 -11.904719 1.1352459 2.0460647 -0.26940306 1.629076 -11.904719 0 151900 -11.904722 -11.904722 1.7551109 2.2761271 2.7863447 0.20286085 -11.904722 0 152000 -11.904723 -11.904723 0.68482575 0.19330631 0.85292932 1.0082416 -11.904723 0 152100 -11.904723 -11.904723 0.26749213 0.58000593 -0.10694463 0.32941508 -11.904723 0 152200 -11.904723 -11.904723 0.00020468222 0.00046964564 -0.0014062045 0.0015506055 -11.904723 0 152300 -11.904723 -11.904723 1.7934201e-06 1.6481433e-05 1.7540695e-05 -2.8641868e-05 -11.904723 0 152400 -11.904723 -11.904723 -9.3826363e-09 -1.8287337e-08 -1.5621263e-08 5.760691e-09 -11.904723 0 152500 -11.904723 -11.904723 -1.0061775e-08 -2.3433598e-08 -1.2923465e-08 6.1717384e-09 -11.904723 0 152600 -11.904723 -11.904723 2.1960409e-10 -3.0026654e-10 1.0495531e-09 -9.0474305e-11 -11.904723 0 152657 -11.904723 -11.904723 2.7596569e-11 3.2984062e-10 1.6963237e-10 -4.1668329e-10 -11.904723 0 Loop time of 3.20203 on 1 procs for 934 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 = -11.9045084267 -11.9047229784 -11.9047229784 Force two-norm initial, final = 0.0647084 3.08459e-13 Force max component initial, final = 0.0570208 1.87237e-13 Final line search alpha, max atom move = 1 1.87237e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6618 | 2.6618 | 2.6618 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 4.40 Output | 0.016141 | 0.016141 | 0.016141 | 0.0 | 0.50 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.05 Other | | 0.3816 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 152657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152657 -11.909129 -11.909129 -50.431608 33.81824 -44.100776 -141.01229 -11.909129 0 152700 -11.909385 -11.909385 -9.0864747 10.113404 -22.45996 -14.912868 -11.909385 0 152800 -11.909396 -11.909396 0.28948614 0.35164849 -0.37317398 0.88998391 -11.909396 0 152900 -11.909396 -11.909396 0.030530304 0.036118555 0.042593722 0.012878636 -11.909396 0 153000 -11.909396 -11.909396 0.00091220779 0.0021514376 1.7570532e-05 0.00056761526 -11.909396 0 153025 -11.909396 -11.909396 -1.6083581e-06 -5.0472974e-06 1.4608026e-05 -1.4385803e-05 -11.909396 0 Loop time of 1.20429 on 1 procs for 368 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9091294912 -11.9093964317 -11.9093964317 Force two-norm initial, final = 0.0725628 7.56418e-07 Force max component initial, final = 0.0633457 1.43281e-07 Final line search alpha, max atom move = 0.5 7.16403e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96732 | 0.96732 | 0.96732 | 0.0 | 80.32 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 1.10 Comm | 0.075454 | 0.075454 | 0.075454 | 0.0 | 6.27 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.1475 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 11 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 : 153025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153025 -11.913808 -11.913808 -48.869249 41.570791 -50.51062 -137.66792 -11.913808 0 153100 -11.914073 -11.914073 -3.6107874 -8.0519886 -1.610456 -1.1699175 -11.914073 0 153200 -11.914074 -11.914074 0.014848609 -0.020323892 -0.017434613 0.082304332 -11.914074 0 153300 -11.914074 -11.914074 6.5528966e-05 1.0829079e-05 -6.9517749e-05 0.00025527557 -11.914074 0 153342 -11.914074 -11.914074 0.00082074955 0.00027070871 0.0011245802 0.0010669597 -11.914074 0 Loop time of 1.28741 on 1 procs for 317 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9138078422 -11.9140740134 -11.9140740134 Force two-norm initial, final = 0.072888 7.09545e-07 Force max component initial, final = 0.0618262 5.04966e-07 Final line search alpha, max atom move = 1 5.04966e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99904 | 0.99904 | 0.99904 | 0.0 | 77.60 Neigh | 0.031363 | 0.031363 | 0.031363 | 0.0 | 2.44 Comm | 0.055369 | 0.055369 | 0.055369 | 0.0 | 4.30 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.04 Other | | 0.201 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 6 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 : 153342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153342 -11.917792 -11.917792 -40.853496 47.747692 -55.069174 -115.239 -11.917792 0 153400 -11.91798 -11.91798 2.094498 0.24890337 2.5731425 3.4614482 -11.91798 0 153500 -11.917981 -11.917981 0.0025924013 0.067166604 -0.054168766 -0.0052206339 -11.917981 0 153600 -11.917981 -11.917981 -0.00029805721 -0.025525268 0.088508713 -0.063877617 -11.917981 0 153700 -11.917981 -11.917981 -0.0027208272 0.0018739267 0.0036727698 -0.013709178 -11.917981 0 153800 -11.917981 -11.917981 -0.00320052 -0.00094424574 -0.0019240379 -0.0067332765 -11.917981 0 153900 -11.917981 -11.917981 -0.00058456547 -0.00021360048 -0.00042880421 -0.0011112917 -11.917981 0 154000 -11.917981 -11.917981 -9.1203914e-06 6.1250199e-07 -3.5841043e-06 -2.4389572e-05 -11.917981 0 154048 -11.917981 -11.917981 3.5915983e-08 -5.545217e-07 7.0304966e-07 -4.0780011e-08 -11.917981 0 Loop time of 3.05978 on 1 procs for 706 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9177918638 -11.9179806023 -11.9179806023 Force two-norm initial, final = 0.0647641 4.68717e-09 Force max component initial, final = 0.0517396 9.52309e-10 Final line search alpha, max atom move = 0.5 4.76155e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5903 | 2.5903 | 2.5903 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 4.79 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.05 Other | | 0.321 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 154048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154048 -11.920036 -11.920036 -20.90146 54.303111 -55.102887 -61.904604 -11.920036 0 154100 -11.920094 -11.920094 0.68238829 0.48277009 -1.9420235 3.5064183 -11.920094 0 154200 -11.920097 -11.920097 0.051383767 -0.27365104 0.12508623 0.30271612 -11.920097 0 154300 -11.920097 -11.920097 0.0018025982 -0.010415618 0.021480113 -0.0056567012 -11.920097 0 154400 -11.920097 -11.920097 -0.00013778632 0.00016031686 -0.0002535654 -0.00032011043 -11.920097 0 154471 -11.920097 -11.920097 5.9207136e-07 6.7576873e-06 -6.8273155e-06 1.8458422e-06 -11.920097 0 Loop time of 1.7776 on 1 procs for 423 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9200357703 -11.9200965396 -11.9200965396 Force two-norm initial, final = 0.0460134 2.15636e-08 Force max component initial, final = 0.0277877 4.34802e-09 Final line search alpha, max atom move = 1 4.34802e-09 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087284 | 0.087284 | 0.087284 | 0.0 | 4.91 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.98 Other | | 0.1823 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 154471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154471 -11.91943 -11.91943 9.5849739 57.118848 -50.914811 22.550885 -11.91943 0 154500 -11.919439 -11.919439 0.13490284 0.3098142 -0.057912566 0.15280689 -11.919439 0 154600 -11.919439 -11.919439 0.0084534275 0.032939109 -0.00097711948 -0.0066017068 -11.919439 0 154700 -11.919439 -11.919439 0.0025271133 0.0044242148 1.3134885e-05 0.0031439903 -11.919439 0 154800 -11.919439 -11.919439 2.1294018e-05 2.7247844e-06 -3.4290492e-05 9.5447762e-05 -11.919439 0 154826 -11.919439 -11.919439 -2.4694502e-08 2.7215045e-07 -4.4834461e-07 1.0211065e-07 -11.919439 0 Loop time of 1.47637 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9194297121 -11.919439253 -11.919439253 Force two-norm initial, final = 0.0359698 6.85331e-09 Force max component initial, final = 0.0256366 1.68039e-09 Final line search alpha, max atom move = 0.5 8.40194e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 74.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14827 | 0.14827 | 0.14827 | 0.0 | 10.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.2215 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154826 -11.915377 -11.915377 44.753671 54.642775 -42.396261 122.0145 -11.915377 0 154900 -11.915566 -11.915566 -0.12973534 0.32096762 0.081571954 -0.7917456 -11.915566 0 155000 -11.915566 -11.915566 -0.093519661 -0.12181493 -0.20891191 0.050167854 -11.915566 0 155100 -11.915566 -11.915566 -0.019393384 -0.042282604 -0.0061383285 -0.0097592201 -11.915566 0 155181 -11.915566 -11.915566 -2.023893e-06 2.2940063e-05 -1.1586203e-05 -1.7425539e-05 -11.915566 0 Loop time of 1.54025 on 1 procs for 355 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9153773885 -11.9155664063 -11.9155664063 Force two-norm initial, final = 0.066881 2.176e-07 Force max component initial, final = 0.0547662 4.23895e-08 Final line search alpha, max atom move = 0.5 2.11948e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 6.62 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.04 Other | | 0.1755 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155181 -11.908288 -11.908288 79.796293 46.203071 -30.312618 223.49842 -11.908288 0 155200 -11.908816 -11.908816 18.401926 22.981955 -4.789888 37.01371 -11.908816 0 155300 -11.908877 -11.908877 0.37016824 0.4174819 0.44746251 0.24556029 -11.908877 0 155400 -11.908877 -11.908877 -0.0004695924 -0.0029267461 1.6626864e-05 0.001501342 -11.908877 0 155500 -11.908877 -11.908877 2.4637342e-05 0.00010405922 0.001233749 -0.0012638962 -11.908877 0 155536 -11.908877 -11.908877 -3.6216421e-08 -3.339695e-08 3.6587954e-07 -4.4113185e-07 -11.908877 0 Loop time of 1.57111 on 1 procs for 355 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082876593 -11.9088774799 -11.9088774799 Force two-norm initial, final = 0.11123 2.18336e-08 Force max component initial, final = 0.100338 5.91876e-09 Final line search alpha, max atom move = 0.5 2.95938e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 76.94 Neigh | 0.013532 | 0.013532 | 0.013532 | 0.0 | 0.86 Comm | 0.086958 | 0.086958 | 0.086958 | 0.0 | 5.53 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.05 Other | | 0.2608 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 4 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 : 155536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155536 -11.899395 -11.899395 105.42299 34.017983 -18.3725 300.62348 -11.899395 0 155600 -11.900387 -11.900387 1.4567433 10.102798 -5.4436157 -0.28895222 -11.900387 0 155700 -11.900396 -11.900396 0.17554695 0.37554166 0.34609204 -0.19499284 -11.900396 0 155800 -11.900396 -11.900396 0.0043275376 0.0056610273 0.0071453239 0.00017626159 -11.900396 0 155900 -11.900396 -11.900396 0.0084584309 0.005997232 0.0059083738 0.013469687 -11.900396 0 156000 -11.900396 -11.900396 9.3877651e-05 9.1712083e-05 0.00011856335 7.1357515e-05 -11.900396 0 156100 -11.900396 -11.900396 5.8347655e-07 2.2295239e-06 2.4608947e-06 -2.9399889e-06 -11.900396 0 156200 -11.900396 -11.900396 4.3652672e-09 -1.0614395e-07 1.9676687e-07 -7.7527121e-08 -11.900396 0 156224 -11.900396 -11.900396 -2.8864867e-08 9.5098226e-08 3.5479789e-09 -1.8524081e-07 -11.900396 0 Loop time of 3.07634 on 1 procs for 688 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8993948833 -11.900395907 -11.900395907 Force two-norm initial, final = 0.14656 9.46547e-11 Force max component initial, final = 0.135014 8.31857e-11 Final line search alpha, max atom move = 1 8.31857e-11 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.458 | 2.458 | 2.458 | 0.0 | 79.90 Neigh | 0.011812 | 0.011812 | 0.011812 | 0.0 | 0.38 Comm | 0.1991 | 0.1991 | 0.1991 | 0.0 | 6.47 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.06 Other | | 0.4053 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 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 : 156224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156224 -11.889998 -11.889998 115.38531 18.510923 -9.519929 337.16494 -11.889998 0 156300 -11.891209 -11.891209 0.73507906 1.4668136 1.3769704 -0.63854685 -11.891209 0 156400 -11.891215 -11.891215 -0.38677192 -0.53670964 -0.32353359 -0.30007253 -11.891215 0 156500 -11.891215 -11.891215 -0.032320917 0.019747625 -0.11991578 0.0032054061 -11.891215 0 156600 -11.891215 -11.891215 -0.0044060764 -0.0011442759 -0.006361211 -0.0057127424 -11.891215 0 156700 -11.891215 -11.891215 -0.00085443024 0.0004219821 -0.0018630131 -0.0011222597 -11.891215 0 156800 -11.891215 -11.891215 -0.0002545787 0.00042241891 -0.00080433885 -0.00038181617 -11.891215 0 156900 -11.891215 -11.891215 -4.5405977e-05 0.00034176953 -0.00023172985 -0.00024625761 -11.891215 0 157000 -11.891215 -11.891215 -7.9679631e-06 -8.1394889e-06 -2.9059991e-06 -1.2858401e-05 -11.891215 0 157100 -11.891215 -11.891215 -3.3035296e-07 -2.1997041e-07 -5.5421256e-08 -7.1566722e-07 -11.891215 0 157117 -11.891215 -11.891215 4.6665936e-07 -7.4394806e-07 9.3295607e-07 1.2109701e-06 -11.891215 0 Loop time of 3.62417 on 1 procs for 893 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 = -11.889998414 -11.8912149742 -11.8912149742 Force two-norm initial, final = 0.163363 7.6842e-10 Force max component initial, final = 0.151502 5.44089e-10 Final line search alpha, max atom move = 1 5.44089e-10 Iterations, force evaluations = 893 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0066 | 3.0066 | 3.0066 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 4.73 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.02 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.05 Other | | 0.4437 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 157117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157117 -11.880947 -11.880947 115.26385 5.4401139 -3.1227467 343.4742 -11.880947 0 157200 -11.882174 -11.882174 -7.5815285 1.6345225 -0.31897033 -24.060138 -11.882174 0 157300 -11.882176 -11.882176 0.36040439 0.79319041 0.4008425 -0.11281973 -11.882176 0 157400 -11.882176 -11.882176 -0.17526143 -0.14151253 -0.30265011 -0.081621639 -11.882176 0 157500 -11.882176 -11.882176 -0.016258108 -0.049701018 -0.01457847 0.015505164 -11.882176 0 157600 -11.882176 -11.882176 0.00093188275 0.001213821 -0.00017338918 0.0017552164 -11.882176 0 157700 -11.882176 -11.882176 0.00020686457 0.00019696949 0.00026057239 0.00016305185 -11.882176 0 157800 -11.882176 -11.882176 1.3674512e-06 1.3980394e-05 3.3405207e-06 -1.3218561e-05 -11.882176 0 157836 -11.882176 -11.882176 1.2484234e-08 9.3080683e-09 1.4328531e-08 1.3816103e-08 -11.882176 0 Loop time of 2.93541 on 1 procs for 719 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8809471043 -11.8821764339 -11.8821764339 Force two-norm initial, final = 0.165895 1.64304e-10 Force max component initial, final = 0.154424 3.45342e-11 Final line search alpha, max atom move = 0.5 1.72671e-11 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2927 | 2.2927 | 2.2927 | 0.0 | 78.11 Neigh | 0.04637 | 0.04637 | 0.04637 | 0.0 | 1.58 Comm | 0.14095 | 0.14095 | 0.14095 | 0.0 | 4.80 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.05 Other | | 0.4535 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 18 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 : 157836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157836 -11.872687 -11.872687 108.1229 -3.8360008 -0.16331432 328.36803 -11.872687 0 157900 -11.87378 -11.87378 2.6340731 2.6024664 2.2861047 3.0136483 -11.87378 0 158000 -11.873792 -11.873792 0.00069114759 -0.0027607099 -0.0048866355 0.0097207882 -11.873792 0 158100 -11.873792 -11.873792 -0.0053784613 -0.011687371 0.0080869525 -0.012534965 -11.873792 0 158200 -11.873792 -11.873792 0.00028323685 0.00056122655 0.0003828675 -9.4383484e-05 -11.873792 0 158300 -11.873792 -11.873792 2.810049e-05 5.8898254e-05 3.3460395e-05 -8.0571799e-06 -11.873792 0 158400 -11.873792 -11.873792 2.0864253e-06 -6.1355924e-06 1.2945731e-05 -5.5086289e-07 -11.873792 0 158500 -11.873792 -11.873792 -7.5049092e-08 2.9021712e-07 -2.7182461e-07 -2.4353979e-07 -11.873792 0 158511 -11.873792 -11.873792 -7.9435573e-08 -5.5381684e-08 -8.5808047e-08 -9.7116988e-08 -11.873792 0 Loop time of 2.40054 on 1 procs for 675 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8726869202 -11.8737918035 -11.8737918035 Force two-norm initial, final = 0.158269 1.00625e-10 Force max component initial, final = 0.147719 4.36871e-11 Final line search alpha, max atom move = 1 4.36871e-11 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 78.23 Neigh | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 0.19 Comm | 0.092825 | 0.092825 | 0.092825 | 0.0 | 3.87 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.011636 | 0.011636 | 0.011636 | 0.0 | 0.48 Other | | 0.4136 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 4 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 : 158511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158511 -11.865401 -11.865401 96.245669 -9.8991891 1.0766524 297.55954 -11.865401 0 158600 -11.86631 -11.86631 3.1031846 1.5633415 3.3329632 4.4132491 -11.86631 0 158700 -11.866311 -11.866311 -0.58423979 -1.3008481 -0.078575474 -0.3732958 -11.866311 0 158800 -11.866311 -11.866311 0.0045595392 -0.0013238943 0.013417209 0.0015853032 -11.866311 0 158866 -11.866311 -11.866311 -2.366386e-06 -2.5257469e-05 3.7753492e-05 -1.9595181e-05 -11.866311 0 Loop time of 0.832166 on 1 procs for 355 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8654011102 -11.8663112656 -11.8663112656 Force two-norm initial, final = 0.143353 4.33237e-07 Force max component initial, final = 0.133937 1.13084e-07 Final line search alpha, max atom move = 0.5 5.65421e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73092 | 0.73092 | 0.73092 | 0.0 | 87.83 Neigh | 0.0078747 | 0.0078747 | 0.0078747 | 0.0 | 0.95 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 3.09 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.07 Other | | 0.0669 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 7 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 : 158866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158866 -11.859141 -11.859141 84.837528 -11.122459 2.8288277 262.80622 -11.859141 0 158900 -11.8598 -11.8598 -7.871449 -1.3318014 -36.065668 13.783123 -11.8598 0 159000 -11.859847 -11.859847 0.1292311 -0.22588839 -0.26658852 0.88017021 -11.859847 0 159100 -11.859847 -11.859847 0.0047665119 0.0037974821 0.0062036421 0.0042984117 -11.859847 0 159200 -11.859847 -11.859847 2.9935453e-06 2.9204108e-06 -0.00024297589 0.00024903612 -11.859847 0 159221 -11.859847 -11.859847 3.4768539e-08 2.590323e-07 1.293118e-06 -1.4478447e-06 -11.859847 0 Loop time of 0.588334 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8591412399 -11.8598466656 -11.8598466656 Force two-norm initial, final = 0.126434 3.28571e-08 Force max component initial, final = 0.118358 6.43053e-09 Final line search alpha, max atom move = 0.5 3.21527e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48702 | 0.48702 | 0.48702 | 0.0 | 82.78 Neigh | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 1.59 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 4.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.06591 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 9 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 : 159221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159221 -11.853884 -11.853884 70.109056 -14.845215 2.7180872 222.4543 -11.853884 0 159300 -11.854395 -11.854395 -3.8490875 -5.502283 -1.4239387 -4.6210408 -11.854395 0 159400 -11.854396 -11.854396 -0.0023821208 0.025261289 0.0074157546 -0.039823406 -11.854396 0 159500 -11.854396 -11.854396 0.00024628479 0.0088091239 -0.031383022 0.023312753 -11.854396 0 159600 -11.854396 -11.854396 -0.0058628159 -0.0078233599 -0.0084123133 -0.0013527745 -11.854396 0 159700 -11.854396 -11.854396 -1.2426312e-05 -5.0032122e-05 -5.1711403e-05 6.4464589e-05 -11.854396 0 159800 -11.854396 -11.854396 -3.6290096e-05 -1.617781e-05 -6.2300065e-05 -3.0392412e-05 -11.854396 0 159900 -11.854396 -11.854396 -9.114885e-08 -2.3918226e-09 9.8541379e-08 -3.6959611e-07 -11.854396 0 159939 -11.854396 -11.854396 -3.0816248e-08 -4.5255202e-08 -3.1705266e-08 -1.5488276e-08 -11.854396 0 Loop time of 2.18107 on 1 procs for 718 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8538837453 -11.8543964676 -11.8543964676 Force two-norm initial, final = 0.107104 8.28776e-11 Force max component initial, final = 0.100234 2.04009e-11 Final line search alpha, max atom move = 0.5 1.02004e-11 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 82.64 Neigh | 0.010417 | 0.010417 | 0.010417 | 0.0 | 0.48 Comm | 0.091127 | 0.091127 | 0.091127 | 0.0 | 4.18 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.05 Other | | 0.2759 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 7 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 : 159939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159939 -11.849583 -11.849583 57.815257 -13.085263 2.9090149 183.62202 -11.849583 0 160000 -11.849934 -11.849934 0.65096322 1.8710058 -1.0541942 1.1360781 -11.849934 0 160100 -11.849936 -11.849936 -0.21673071 -0.71043102 -0.045233884 0.10547279 -11.849936 0 160200 -11.849936 -11.849936 -0.0036474582 0.0087062224 -0.0049552142 -0.014693383 -11.849936 0 160294 -11.849936 -11.849936 1.4858374e-07 1.0517325e-05 9.6679939e-07 -1.1038373e-05 -11.849936 0 Loop time of 1.1026 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8495826309 -11.8499358156 -11.8499358156 Force two-norm initial, final = 0.088352 4.72485e-08 Force max component initial, final = 0.0827719 1.2109e-08 Final line search alpha, max atom move = 0.5 6.05452e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99386 | 0.99386 | 0.99386 | 0.0 | 90.14 Neigh | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.23 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 2.04 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.04 Other | | 0.08309 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 2 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 : 160294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160294 -11.846195 -11.846195 43.905313 -13.429463 1.4146228 143.73078 -11.846195 0 160300 -11.846344 -11.846344 -5.7027884 -6.7416607 -1.0433052 -9.3233993 -11.846344 0 160400 -11.846417 -11.846417 -2.5210411 -3.5354912 -2.2850821 -1.7425499 -11.846417 0 160500 -11.846417 -11.846417 -0.013619472 -0.0010961137 0.16578524 -0.20554754 -11.846417 0 160600 -11.846417 -11.846417 0.028240964 0.041223457 0.036557746 0.0069416881 -11.846417 0 160700 -11.846417 -11.846417 -0.021536068 -0.0093892505 -0.020913629 -0.034305326 -11.846417 0 160800 -11.846417 -11.846417 -0.0019719087 0.00576117 0.003199971 -0.014876867 -11.846417 0 160900 -11.846417 -11.846417 0.0077502369 0.0080728396 0.012395379 0.0027824915 -11.846417 0 161000 -11.846417 -11.846417 -5.3464372e-05 -7.4209182e-05 -4.2544556e-05 -4.3639377e-05 -11.846417 0 161098 -11.846417 -11.846417 -8.0745568e-05 1.5813483e-05 -0.00011352589 -0.00014452429 -11.846417 0 Loop time of 1.81257 on 1 procs for 804 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8461953531 -11.8464168311 -11.8464168311 Force two-norm initial, final = 0.0692768 8.52714e-08 Force max component initial, final = 0.0648135 6.51716e-08 Final line search alpha, max atom move = 1 6.51716e-08 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071606 | 0.071606 | 0.071606 | 0.0 | 3.95 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.263 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 161098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161098 -11.843682 -11.843682 31.858652 -10.939762 0.41650507 106.09921 -11.843682 0 161100 -11.843693 -11.843693 9.7267173 27.046425 23.468882 -21.335155 -11.843693 0 161200 -11.843805 -11.843805 -0.039933326 -0.10563698 -0.078644393 0.064481392 -11.843805 0 161300 -11.843805 -11.843805 -0.034970824 0.09543354 -0.17796706 -0.022378951 -11.843805 0 161400 -11.843805 -11.843805 0.002401244 0.0035730893 0.0010644373 0.0025662056 -11.843805 0 161500 -11.843805 -11.843805 -0.00022990372 -0.00052119906 1.9253937e-05 -0.00018776603 -11.843805 0 161600 -11.843805 -11.843805 -8.6385582e-06 -2.3182206e-05 1.9893926e-06 -4.7228616e-06 -11.843805 0 161700 -11.843805 -11.843805 -4.8515823e-07 -7.6022769e-07 -2.5641572e-07 -4.3883129e-07 -11.843805 0 161800 -11.843805 -11.843805 -1.0870208e-07 -1.4782929e-07 -1.0378426e-07 -7.4492697e-08 -11.843805 0 161900 -11.843805 -11.843805 -9.1031834e-09 -1.2049871e-08 6.5479997e-09 -2.1807679e-08 -11.843805 0 161924 -11.843805 -11.843805 -5.3721818e-10 -8.4837858e-10 2.2625882e-10 -9.8953477e-10 -11.843805 0 Loop time of 2.77313 on 1 procs for 826 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 = -11.8436823993 -11.8438054154 -11.8438054154 Force two-norm initial, final = 0.0511823 6.40802e-13 Force max component initial, final = 0.0478578 4.46346e-13 Final line search alpha, max atom move = 1 4.46346e-13 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3415 | 2.3415 | 2.3415 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 4.82 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.05 Other | | 0.2964 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 161924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161924 -11.842002 -11.842002 21.923416 -7.0551937 1.1646139 71.660828 -11.842002 0 162000 -11.842058 -11.842058 1.3990608 0.84668056 0.95489524 2.3956067 -11.842058 0 162100 -11.842058 -11.842058 0.28112543 -0.27166462 -0.16926882 1.2843097 -11.842058 0 162200 -11.842058 -11.842058 0.0090546285 -0.061599829 -0.051512705 0.14027642 -11.842058 0 162300 -11.842058 -11.842058 0.075462125 0.060837706 0.065644872 0.099903797 -11.842058 0 162347 -11.842058 -11.842058 0.0025052734 -0.0012780298 0.0089843691 -0.0001905192 -11.842058 0 Loop time of 1.53537 on 1 procs for 423 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 = -11.842002265 -11.8420583161 -11.8420583161 Force two-norm initial, final = 0.0344976 6.48439e-06 Force max component initial, final = 0.0323307 4.05394e-06 Final line search alpha, max atom move = 1 4.05394e-06 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 79.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090904 | 0.090904 | 0.090904 | 0.0 | 5.92 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.04 Other | | 0.2183 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162347 -11.841134 -11.841134 11.605042 -2.5554669 1.000499 36.370094 -11.841134 0 162400 -11.841149 -11.841149 -0.99136758 -0.84445536 -1.1311282 -0.99851916 -11.841149 0 162500 -11.841149 -11.841149 -0.36637821 -0.29885437 -0.37548188 -0.42479839 -11.841149 0 162600 -11.841149 -11.841149 -0.36523027 -0.22772362 -0.50456584 -0.36340135 -11.841149 0 162700 -11.841149 -11.841149 0.018835524 0.012490032 -0.016091428 0.060107968 -11.841149 0 162800 -11.841149 -11.841149 -0.010307477 -0.014328151 -0.0056836613 -0.010910619 -11.841149 0 162900 -11.841149 -11.841149 -0.00070668169 0.0009588848 -0.00065114196 -0.0024277879 -11.841149 0 162984 -11.841149 -11.841149 0.0016116795 -8.2183175e-05 0.0036140308 0.0013031908 -11.841149 0 Loop time of 2.28044 on 1 procs for 637 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 = -11.8411342311 -11.8411492846 -11.8411492846 Force two-norm initial, final = 0.0175049 1.77724e-06 Force max component initial, final = 0.0164112 1.63087e-06 Final line search alpha, max atom move = 1 1.63087e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9575 | 1.9575 | 1.9575 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067268 | 0.067268 | 0.067268 | 0.0 | 2.95 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.05 Other | | 0.2544 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162984 -11.841072 -11.841072 2.0621775 1.204487 0.46305847 4.5189871 -11.841072 0 163000 -11.841072 -11.841072 -0.32159124 0.18839018 0.13475068 -1.2879146 -11.841072 0 163100 -11.841072 -11.841072 -0.0058602617 -0.010477056 0.0021874717 -0.0092912003 -11.841072 0 163200 -11.841072 -11.841072 -5.4551274e-05 -5.3165592e-05 -7.965569e-05 -3.0832541e-05 -11.841072 0 163300 -11.841072 -11.841072 -1.0109586e-06 -1.8275632e-06 -5.310852e-06 4.1055392e-06 -11.841072 0 163343 -11.841072 -11.841072 2.9118703e-09 1.0937413e-08 1.0087053e-08 -1.2288855e-08 -11.841072 0 Loop time of 1.29104 on 1 procs for 359 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8410718673 -11.8410720335 -11.8410720335 Force two-norm initial, final = 0.00219358 6.24572e-11 Force max component initial, final = 0.00203926 1.28156e-11 Final line search alpha, max atom move = 0.5 6.40782e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056113 | 0.056113 | 0.056113 | 0.0 | 4.35 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.1355 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163343 -11.841811 -11.841811 -9.5348907 1.9495566 -0.96842902 -29.5858 -11.841811 0 163400 -11.841821 -11.841821 -0.12448534 -0.076474055 -0.19532553 -0.10165643 -11.841821 0 163500 -11.841821 -11.841821 -0.0027525912 0.012489934 0.003953544 -0.024701252 -11.841821 0 163600 -11.841821 -11.841821 -3.6004679e-05 -0.00013111294 -0.00011159367 0.00013469258 -11.841821 0 163698 -11.841821 -11.841821 -7.0030615e-09 6.3957279e-07 -5.4432724e-07 -1.1625474e-07 -11.841821 0 Loop time of 1.19991 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8418111993 -11.8418212539 -11.8418212539 Force two-norm initial, final = 0.0142065 4.49117e-09 Force max component initial, final = 0.0133512 1.28339e-09 Final line search alpha, max atom move = 0.5 6.41695e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.998 | 0.998 | 0.998 | 0.0 | 83.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039378 | 0.039378 | 0.039378 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.1618 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163698 -11.843358 -11.843358 -18.789155 6.0210202 -0.97087898 -61.417607 -11.843358 0 163700 -11.843361 -11.843361 -13.652742 -21.621745 -19.687837 0.35135485 -11.843361 0 163800 -11.843402 -11.843402 0.075612598 1.1607565 -1.1580454 0.22412669 -11.843402 0 163900 -11.843402 -11.843402 -0.24769876 -0.2776013 -0.34560237 -0.11989262 -11.843402 0 164000 -11.843402 -11.843402 -0.0061306863 -0.01127075 0.002168675 -0.0092899842 -11.843402 0 164053 -11.843402 -11.843402 8.9528107e-08 7.2052158e-05 -4.7174364e-05 -2.460921e-05 -11.843402 0 Loop time of 1.29418 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8433578073 -11.8434020398 -11.8434020398 Force two-norm initial, final = 0.0295562 1.77857e-07 Force max component initial, final = 0.0277141 3.25081e-08 Final line search alpha, max atom move = 0.5 1.62541e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 81.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073066 | 0.073066 | 0.073066 | 0.0 | 5.65 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.04 Other | | 0.1629 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 164053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164053 -11.845736 -11.845736 -28.600541 7.8546574 -1.0759437 -92.580336 -11.845736 0 164100 -11.845832 -11.845832 1.4428948 8.0087117 -8.6784678 4.9984407 -11.845832 0 164200 -11.845838 -11.845838 -0.70871154 -1.2079964 -1.5737232 0.65558491 -11.845838 0 164300 -11.845839 -11.845839 0.39878452 0.65192757 0.15517795 0.38924803 -11.845839 0 164400 -11.845839 -11.845839 -0.0012406847 -0.084253652 0.13940794 -0.058876344 -11.845839 0 164500 -11.845839 -11.845839 -0.030028529 -0.020847585 -0.019093531 -0.05014447 -11.845839 0 164600 -11.845839 -11.845839 0.0007137046 0.00054713212 0.0010687527 0.00052522901 -11.845839 0 164700 -11.845839 -11.845839 -1.1967166e-05 -1.8535207e-05 -2.8853687e-05 1.1487396e-05 -11.845839 0 164800 -11.845839 -11.845839 7.2556231e-07 -6.1914062e-07 1.9345446e-06 8.6128295e-07 -11.845839 0 164900 -11.845839 -11.845839 -4.2645782e-07 -7.2954289e-07 -7.0661981e-07 1.5678923e-07 -11.845839 0 165000 -11.845839 -11.845839 2.7428375e-08 4.5471734e-08 2.789838e-08 8.9150105e-09 -11.845839 0 165077 -11.845839 -11.845839 -2.1989502e-09 -3.2940357e-09 5.7762567e-10 -3.8804406e-09 -11.845839 0 Loop time of 3.55335 on 1 procs for 1024 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8457359662 -11.8458388338 -11.8458388338 Force two-norm initial, final = 0.044527 2.38449e-12 Force max component initial, final = 0.0417704 1.75077e-12 Final line search alpha, max atom move = 1 1.75077e-12 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9142 | 2.9142 | 2.9142 | 0.0 | 82.01 Neigh | 0.01698 | 0.01698 | 0.01698 | 0.0 | 0.48 Comm | 0.18422 | 0.18422 | 0.18422 | 0.0 | 5.18 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.05 Other | | 0.4358 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 4 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 : 165077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165077 -11.848982 -11.848982 -38.829795 9.4597336 -1.9827484 -123.96637 -11.848982 0 165100 -11.849145 -11.849145 -9.9551373 -4.4500548 -13.291331 -12.124026 -11.849145 0 165200 -11.849169 -11.849169 -0.057278615 -0.26965018 -0.031254042 0.12906838 -11.849169 0 165300 -11.849169 -11.849169 0.030944805 0.060735128 0.03238448 -0.00028519314 -11.849169 0 165400 -11.849169 -11.849169 0.0011212282 0.0037307319 0.0012063202 -0.0015733674 -11.849169 0 165500 -11.849169 -11.849169 -0.0003801549 0.00016123053 0.00056170351 -0.0018633988 -11.849169 0 165600 -11.849169 -11.849169 -6.4227833e-06 5.7588383e-05 -1.0704681e-05 -6.6152052e-05 -11.849169 0 165700 -11.849169 -11.849169 -1.1689611e-05 2.2663916e-05 -3.4040822e-05 -2.3691926e-05 -11.849169 0 165796 -11.849169 -11.849169 8.8592741e-08 1.8725935e-08 6.9643241e-08 1.7740905e-07 -11.849169 0 Loop time of 2.56477 on 1 procs for 719 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8489820202 -11.8491693687 -11.8491693687 Force two-norm initial, final = 0.0595828 1.67307e-09 Force max component initial, final = 0.0559197 4.15141e-10 Final line search alpha, max atom move = 0.5 2.0757e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 83.03 Neigh | 0.024025 | 0.024025 | 0.024025 | 0.0 | 0.94 Comm | 0.057881 | 0.057881 | 0.057881 | 0.0 | 2.26 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.05 Other | | 0.3517 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 10 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 : 165796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165796 -11.85314 -11.85314 -47.797548 11.68299 -1.9589877 -153.11665 -11.85314 0 165800 -11.853316 -11.853316 74.638932 73.690939 103.38111 46.844749 -11.853316 0 165900 -11.853433 -11.853433 -1.0020814 -0.72272907 -1.0397791 -1.2437359 -11.853433 0 166000 -11.853435 -11.853435 0.036111033 0.1198286 0.0090006672 -0.02049617 -11.853435 0 166100 -11.853435 -11.853435 0.0064284203 0.018268757 0.0028694921 -0.0018529883 -11.853435 0 166200 -11.853435 -11.853435 -7.566732e-05 -0.00017135648 -4.5446979e-05 -1.0198501e-05 -11.853435 0 166300 -11.853435 -11.853435 -2.9654582e-06 -4.6627936e-06 -5.5261247e-07 -3.6809685e-06 -11.853435 0 166400 -11.853435 -11.853435 1.8288139e-08 2.5052327e-07 -1.0520394e-07 -9.0454907e-08 -11.853435 0 166500 -11.853435 -11.853435 2.187289e-09 2.8270251e-09 1.9069051e-10 3.5441514e-09 -11.853435 0 166527 -11.853435 -11.853435 1.6766972e-10 8.638087e-10 1.0229899e-09 -1.3837895e-09 -11.853435 0 Loop time of 2.58204 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 = -11.8531395832 -11.8534345281 -11.8534345281 Force two-norm initial, final = 0.0736874 8.83955e-13 Force max component initial, final = 0.06905 6.24038e-13 Final line search alpha, max atom move = 1 6.24038e-13 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0955 | 2.0955 | 2.0955 | 0.0 | 81.16 Neigh | 0.020461 | 0.020461 | 0.020461 | 0.0 | 0.79 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 4.61 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.05 Other | | 0.3455 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 13 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 : 166527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166527 -11.858249 -11.858249 -58.437579 11.049981 -2.757948 -183.60477 -11.858249 0 166600 -11.858672 -11.858672 10.643026 4.5124992 1.5668042 25.849775 -11.858672 0 166700 -11.858679 -11.858679 0.20785792 -0.28484812 0.63073955 0.27768232 -11.858679 0 166800 -11.858679 -11.858679 0.020974228 0.02917788 0.052307406 -0.018562603 -11.858679 0 166900 -11.858679 -11.858679 -0.00032649711 -0.00026858055 -0.00035633687 -0.0003545739 -11.858679 0 Loop time of 1.36571 on 1 procs for 373 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8582485773 -11.858678933 -11.858678933 Force two-norm initial, final = 0.0882771 1.17313e-06 Force max component initial, final = 0.0827708 1.9222e-07 Final line search alpha, max atom move = 0.5 9.61102e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 73.68 Neigh | 0.11465 | 0.11465 | 0.11465 | 0.0 | 8.39 Comm | 0.086403 | 0.086403 | 0.086403 | 0.0 | 6.33 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.04 Other | | 0.1577 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 21 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 : 166900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166900 -11.864346 -11.864346 -67.847528 10.495714 -2.3489615 -211.68934 -11.864346 0 167000 -11.86493 -11.86493 -4.0305767 -8.7981792 3.6838845 -6.9774356 -11.86493 0 167100 -11.864931 -11.864931 0.3170486 0.58710095 0.038572699 0.32547214 -11.864931 0 167200 -11.864931 -11.864931 0.011847023 -0.029408422 0.02354195 0.041407541 -11.864931 0 167300 -11.864931 -11.864931 0.0027248451 0.0017267589 0.0039060283 0.002541748 -11.864931 0 167400 -11.864931 -11.864931 8.1695849e-05 0.001242653 -0.00081749273 -0.0001800727 -11.864931 0 167448 -11.864931 -11.864931 -0.00025558629 -0.00023844399 -0.00026971137 -0.00025860351 -11.864931 0 Loop time of 1.94 on 1 procs for 548 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 = -11.8643455237 -11.8649310709 -11.8649310709 Force two-norm initial, final = 0.101806 2.00487e-07 Force max component initial, final = 0.0953923 1.21487e-07 Final line search alpha, max atom move = 1 1.21487e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6082 | 1.6082 | 1.6082 | 0.0 | 82.90 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 2.30 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 5.22 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.05 Other | | 0.1848 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 14 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 : 167448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167448 -11.871439 -11.871439 -77.427749 7.491551 -2.1876366 -237.58716 -11.871439 0 167500 -11.87218 -11.87218 1.9206463 1.6221144 0.75213546 3.387689 -11.87218 0 167600 -11.872196 -11.872196 -0.79435237 -0.36187798 0.40235122 -2.4235304 -11.872196 0 167700 -11.872197 -11.872197 -0.58828046 0.062059621 -0.5901985 -1.2367025 -11.872197 0 167800 -11.872197 -11.872197 -0.18007958 -0.27036531 0.024491197 -0.29436462 -11.872197 0 167900 -11.872197 -11.872197 0.0046378933 0.0078574238 -0.0026584304 0.0087146866 -11.872197 0 167929 -11.872197 -11.872197 0.0013108026 0.00102103 0.0045272334 -0.0016158554 -11.872197 0 Loop time of 1.68804 on 1 procs for 481 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 = -11.8714392857 -11.8721970503 -11.8721970503 Force two-norm initial, final = 0.114285 2.49778e-06 Force max component initial, final = 0.107012 2.03814e-06 Final line search alpha, max atom move = 1 2.03814e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 78.82 Neigh | 0.026084 | 0.026084 | 0.026084 | 0.0 | 1.55 Comm | 0.062541 | 0.062541 | 0.062541 | 0.0 | 3.70 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.268 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 11 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 : 167929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167929 -11.879485 -11.879485 -84.425994 4.7300627 0.16192662 -258.16997 -11.879485 0 168000 -11.880384 -11.880384 0.57438244 1.3444972 0.45103518 -0.07238508 -11.880384 0 168100 -11.8804 -11.8804 -0.084757216 -0.18661096 -0.13033021 0.062669528 -11.8804 0 168200 -11.8804 -11.8804 0.024951063 0.049522158 0.057702832 -0.0323718 -11.8804 0 168284 -11.8804 -11.8804 -1.3364391e-06 7.9519723e-05 -9.1363038e-05 7.8339978e-06 -11.8804 0 Loop time of 1.38221 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8794845792 -11.8804004299 -11.8804004299 Force two-norm initial, final = 0.124313 2.08589e-07 Force max component initial, final = 0.11622 4.3832e-08 Final line search alpha, max atom move = 0.5 2.1916e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 74.36 Neigh | 0.061711 | 0.061711 | 0.061711 | 0.0 | 4.46 Comm | 0.08003 | 0.08003 | 0.08003 | 0.0 | 5.79 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.2116 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 19 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 : 168284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168284 -11.888288 -11.888288 -90.407416 -2.627288 2.7785365 -271.3735 -11.888288 0 168300 -11.889187 -11.889187 1.2182153 6.8005736 10.999699 -14.145627 -11.889187 0 168400 -11.889321 -11.889321 -1.6391505 1.5433632 -2.7964298 -3.6643848 -11.889321 0 168500 -11.889321 -11.889321 -0.10423308 0.048427418 -0.38005019 0.018923528 -11.889321 0 168600 -11.889321 -11.889321 -0.027240081 0.0029953718 -0.025434538 -0.059281076 -11.889321 0 168700 -11.889321 -11.889321 -0.026926377 -0.024293848 -0.016265939 -0.040219343 -11.889321 0 168800 -11.889321 -11.889321 -0.0076255204 -0.0077025475 -0.0054463473 -0.0097276664 -11.889321 0 168900 -11.889321 -11.889321 -0.0033783713 -0.0039566222 -0.0040269152 -0.0021515766 -11.889321 0 168913 -11.889321 -11.889321 0.00067265497 0.00019260977 0.00059191354 0.0012334416 -11.889321 0 Loop time of 2.25603 on 1 procs for 629 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 = -11.8882879885 -11.8893210664 -11.8893210664 Force two-norm initial, final = 0.130841 6.91331e-07 Force max component initial, final = 0.122094 5.54972e-07 Final line search alpha, max atom move = 1 5.54972e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8173 | 1.8173 | 1.8173 | 0.0 | 80.55 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.75 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 5.59 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.05 Other | | 0.2943 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 14 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 : 168913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168913 -11.897443 -11.897443 -91.932166 -11.78407 7.1254534 -271.13788 -11.897443 0 169000 -11.89848 -11.89848 -3.9410848 -3.8289069 -8.655291 0.66094341 -11.89848 0 169100 -11.89849 -11.89849 -2.5739799 -5.5728361 -0.18482473 -1.9642787 -11.89849 0 169200 -11.898493 -11.898493 -1.0102707 -1.2011366 -0.17330136 -1.6563742 -11.898493 0 169300 -11.898495 -11.898495 0.28651064 -0.010320741 0.36981501 0.50003764 -11.898495 0 169400 -11.898495 -11.898495 0.016239773 0.11549001 -0.015378698 -0.051391994 -11.898495 0 169500 -11.898495 -11.898495 0.022329498 0.023431115 0.01910552 0.024451859 -11.898495 0 169600 -11.898495 -11.898495 0.001668309 -0.0032184243 0.0028958342 0.0053275171 -11.898495 0 169619 -11.898495 -11.898495 3.9994505e-06 6.562824e-05 -1.858424e-05 -3.5045648e-05 -11.898495 0 Loop time of 2.4857 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8974431627 -11.8984947209 -11.8984947209 Force two-norm initial, final = 0.131068 8.45473e-07 Force max component initial, final = 0.121916 1.65062e-07 Final line search alpha, max atom move = 0.5 8.25311e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0641 | 2.0641 | 2.0641 | 0.0 | 83.04 Neigh | 0.034581 | 0.034581 | 0.034581 | 0.0 | 1.39 Comm | 0.073585 | 0.073585 | 0.073585 | 0.0 | 2.96 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.05 Other | | 0.3118 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 18 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 : 169619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169619 -11.906248 -11.906248 -87.354215 -23.816988 13.546756 -251.79241 -11.906248 0 169700 -11.907156 -11.907156 3.5583503 5.5501373 3.2626693 1.8622441 -11.907156 0 169800 -11.907161 -11.907161 -0.2104905 -1.6496014 -0.36431826 1.3824482 -11.907161 0 169900 -11.907163 -11.907163 -0.098125673 0.031902261 -0.12348539 -0.20279389 -11.907163 0 170000 -11.907163 -11.907163 0.25914861 0.3251115 0.17033546 0.28199886 -11.907163 0 170100 -11.907163 -11.907163 0.018872351 0.031564376 -0.0068943492 0.031947028 -11.907163 0 170200 -11.907163 -11.907163 -0.0062736806 -0.0079527753 -0.0040181324 -0.0068501341 -11.907163 0 170300 -11.907163 -11.907163 9.2162756e-05 5.4871266e-05 0.00039276352 -0.00017114652 -11.907163 0 170400 -11.907163 -11.907163 2.3563561e-05 3.0768569e-05 1.7197165e-05 2.2724948e-05 -11.907163 0 170500 -11.907163 -11.907163 1.8667812e-06 5.3400937e-07 4.5166618e-06 5.4967246e-07 -11.907163 0 170545 -11.907163 -11.907163 -2.2731127e-07 -2.2833457e-07 -2.4510357e-07 -2.0849569e-07 -11.907163 0 Loop time of 3.40625 on 1 procs for 926 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 = -11.9062480571 -11.9071626293 -11.9071626293 Force two-norm initial, final = 0.122355 2.54465e-10 Force max component initial, final = 0.113152 1.10088e-10 Final line search alpha, max atom move = 1 1.10088e-10 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8136 | 2.8136 | 2.8136 | 0.0 | 82.60 Neigh | 0.060757 | 0.060757 | 0.060757 | 0.0 | 1.78 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 4.38 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.02 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.05 Other | | 0.3804 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 15 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 : 170545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170545 -11.913659 -11.913659 -72.168216 -36.430468 23.997324 -204.07151 -11.913659 0 170600 -11.914246 -11.914246 4.5985953 3.052332 8.6391565 2.1042975 -11.914246 0 170700 -11.91426 -11.91426 -0.21906251 -0.41442714 -0.41318084 0.17042046 -11.91426 0 170800 -11.91426 -11.91426 0.023612745 0.026821449 0.02830402 0.015712765 -11.91426 0 170900 -11.91426 -11.91426 0.029210887 0.017244047 0.028395205 0.04199341 -11.91426 0 170907 -11.91426 -11.91426 0.00021899496 -0.00032794803 -0.00037425075 0.0013591837 -11.91426 0 Loop time of 1.25963 on 1 procs for 362 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9136594233 -11.9142600535 -11.9142600535 Force two-norm initial, final = 0.100795 1.81777e-06 Force max component initial, final = 0.0916594 6.10542e-07 Final line search alpha, max atom move = 1 6.10542e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 80.72 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 2.07 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 3.43 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.1728 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 11 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 : 170907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170907 -11.918475 -11.918475 -47.553226 -48.591345 35.888619 -129.95695 -11.918475 0 171000 -11.918714 -11.918714 0.26436727 1.0668919 -0.30941563 0.035625545 -11.918714 0 171100 -11.918714 -11.918714 -0.12368979 -0.13880137 -0.15134509 -0.080922916 -11.918714 0 171200 -11.918714 -11.918714 -0.0019182733 -0.021825088 -0.0089240811 0.024994349 -11.918714 0 171293 -11.918714 -11.918714 -0.0021447228 0.00018708128 -0.0020809236 -0.004540326 -11.918714 0 Loop time of 1.31108 on 1 procs for 386 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9184754445 -11.9187140467 -11.9187140467 Force two-norm initial, final = 0.0685856 3.33614e-06 Force max component initial, final = 0.0583473 2.03861e-06 Final line search alpha, max atom move = 1 2.03861e-06 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 86.99 Neigh | 0.0077329 | 0.0077329 | 0.0077329 | 0.0 | 0.59 Comm | 0.055858 | 0.055858 | 0.055858 | 0.0 | 4.26 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.04 Other | | 0.1064 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 6 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 : 171293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171293 -11.919958 -11.919958 -15.763045 -56.988325 48.984707 -39.285518 -11.919958 0 171300 -11.919975 -11.919975 1.3336935 3.7927902 4.2765803 -4.0682901 -11.919975 0 171400 -11.919981 -11.919981 -0.15696094 -0.22323837 0.29752229 -0.54516674 -11.919981 0 171500 -11.919981 -11.919981 -0.023385991 -0.075746537 -0.041552803 0.047141366 -11.919981 0 171600 -11.919981 -11.919981 0.0003328304 0.0002854379 0.0014993911 -0.00078633782 -11.919981 0 171656 -11.919981 -11.919981 -1.641044e-05 -1.3076587e-05 -1.9470921e-05 -1.6683811e-05 -11.919981 0 Loop time of 1.23786 on 1 procs for 363 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9199575892 -11.9199807798 -11.9199807798 Force two-norm initial, final = 0.0386623 1.58017e-07 Force max component initial, final = 0.0255799 3.29956e-08 Final line search alpha, max atom move = 0.5 1.64978e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043019 | 0.043019 | 0.043019 | 0.0 | 3.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.05 Other | | 0.1924 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 171656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171656 -11.918306 -11.918306 17.715181 -57.045287 57.9654 52.225432 -11.918306 0 171700 -11.918346 -11.918346 -1.6783848 -3.113269 -3.4141673 1.4922819 -11.918346 0 171800 -11.918348 -11.918348 -0.50073689 -0.28323943 -0.71089256 -0.50807867 -11.918348 0 171900 -11.918348 -11.918348 0.31487417 0.34889716 0.28827646 0.3074489 -11.918348 0 172000 -11.918348 -11.918348 -0.018402434 -0.043774933 -0.10140787 0.089975496 -11.918348 0 172100 -11.918348 -11.918348 -0.0038172658 0.022503118 -0.012453444 -0.021501471 -11.918348 0 172200 -11.918348 -11.918348 -0.00013480517 4.2439728e-05 -0.00019326832 -0.00025358691 -11.918348 0 172300 -11.918348 -11.918348 -3.5871705e-05 -8.0037746e-05 -4.4631167e-06 -2.3114252e-05 -11.918348 0 172316 -11.918348 -11.918348 5.3178792e-09 -6.984383e-06 4.2732465e-06 2.7270902e-06 -11.918348 0 Loop time of 2.41536 on 1 procs for 660 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 = -11.9183064991 -11.9183476368 -11.9183476368 Force two-norm initial, final = 0.0444581 6.90596e-09 Force max component initial, final = 0.0260164 3.13575e-09 Final line search alpha, max atom move = 1 3.13575e-09 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 4.47 Output | 0.012869 | 0.012869 | 0.012869 | 0.0 | 0.53 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.05 Other | | 0.2722 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 172316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172316 -11.914191 -11.914191 46.728383 9.1944088 2.7444773 128.24626 -11.914191 0 172400 -11.91439 -11.91439 -0.76789376 -3.5805753 -0.20798498 1.4848789 -11.91439 0 172500 -11.914391 -11.914391 0.1107492 0.092461941 0.080901392 0.15888427 -11.914391 0 172600 -11.914391 -11.914391 0.047627995 0.034006734 0.030640199 0.078237051 -11.914391 0 172700 -11.914391 -11.914391 -0.0039777698 -0.007802017 0.0017443915 -0.0058756839 -11.914391 0 172800 -11.914391 -11.914391 -0.0046460006 -0.004491844 -0.0057248447 -0.0037213131 -11.914391 0 172900 -11.914391 -11.914391 -0.00050489666 5.6956389e-05 -0.001530403 -4.1243373e-05 -11.914391 0 173000 -11.914391 -11.914391 8.5701425e-05 0.00039335545 -0.00037266898 0.00023641781 -11.914391 0 173100 -11.914391 -11.914391 3.9290192e-05 3.6889035e-05 2.9542777e-05 5.1438763e-05 -11.914391 0 173200 -11.914391 -11.914391 -7.8322837e-08 4.7128444e-08 -1.2925341e-07 -1.5284354e-07 -11.914391 0 173300 -11.914391 -11.914391 1.7343244e-09 -5.1850844e-09 1.4771644e-08 -4.383587e-09 -11.914391 0 173353 -11.914391 -11.914391 6.3823832e-10 -7.507677e-10 1.5061456e-09 1.159337e-09 -11.914391 0 Loop time of 3.68366 on 1 procs for 1037 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9141905121 -11.9143908388 -11.9143908388 Force two-norm initial, final = 0.0622793 9.90788e-13 Force max component initial, final = 0.0575652 6.76233e-13 Final line search alpha, max atom move = 1 6.76233e-13 Iterations, force evaluations = 1037 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0696 | 3.0696 | 3.0696 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 4.74 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.05 Other | | 0.4371 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173353 -11.909906 -11.909906 49.192533 -47.70502 54.586098 140.69652 -11.909906 0 173400 -11.91014 -11.91014 -13.328878 -17.444668 -12.501102 -10.040863 -11.91014 0 173500 -11.910149 -11.910149 -0.23459103 -0.39529561 0.49754455 -0.80602202 -11.910149 0 173600 -11.910149 -11.910149 -0.011526139 -0.015387184 -0.0085291335 -0.0106621 -11.910149 0 173700 -11.910149 -11.910149 -0.0001829515 -0.00035864999 -0.00037858058 0.00018837606 -11.910149 0 173800 -11.910149 -11.910149 -9.8743986e-06 -2.5335987e-05 -2.4018752e-05 1.9731544e-05 -11.910149 0 173900 -11.910149 -11.910149 -1.0797968e-08 9.2886242e-09 1.2916412e-08 -5.4598938e-08 -11.910149 0 173961 -11.910149 -11.910149 2.5512966e-10 1.3846269e-10 6.5580805e-10 -2.8881754e-11 -11.910149 0 Loop time of 2.07974 on 1 procs for 608 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 = -11.909905893 -11.9101493222 -11.9101493222 Force two-norm initial, final = 0.0755607 4.62493e-13 Force max component initial, final = 0.0631678 2.94466e-13 Final line search alpha, max atom move = 1 2.94466e-13 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094882 | 0.094882 | 0.094882 | 0.0 | 4.56 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.2812 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173961 -11.904907 -11.904907 57.077679 -43.534466 50.889852 163.87765 -11.904907 0 174000 -11.905221 -11.905221 -3.1001881 -3.3634825 8.0353346 -13.972416 -11.905221 0 174100 -11.905232 -11.905232 -0.28248889 -0.36492752 -0.21214269 -0.27039645 -11.905232 0 174200 -11.905232 -11.905232 0.012428832 0.0032600838 0.017954728 0.016071683 -11.905232 0 174300 -11.905232 -11.905232 0.0014553295 0.0053744339 -0.00037908421 -0.00062936126 -11.905232 0 174316 -11.905232 -11.905232 9.8790862e-07 0.00013798657 -4.1683682e-05 -9.3339159e-05 -11.905232 0 Loop time of 1.2421 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9049071371 -11.9052319669 -11.9052319669 Force two-norm initial, final = 0.0849818 5.50267e-07 Force max component initial, final = 0.0735931 1.17853e-07 Final line search alpha, max atom move = 0.5 5.89263e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 85.85 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 1.32 Comm | 0.045406 | 0.045406 | 0.045406 | 0.0 | 3.66 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.05 Other | | 0.1133 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 Neighbor list builds = 4 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 : 174316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174316 -11.900062 -11.900062 57.814898 -36.721005 44.525489 165.64021 -11.900062 0 174400 -11.900377 -11.900377 -3.6931273 4.8393205 -6.3316532 -9.5870493 -11.900377 0 174500 -11.900381 -11.900381 0.40600251 -0.0061873185 0.090405881 1.133789 -11.900381 0 174600 -11.900381 -11.900381 0.12633811 0.019038298 0.31507292 0.044903101 -11.900381 0 174700 -11.900381 -11.900381 -0.00013881489 -0.00046128101 0.00041941882 -0.00037458248 -11.900381 0 174800 -11.900381 -11.900381 9.446244e-06 2.9585139e-05 -1.7500439e-05 1.6254032e-05 -11.900381 0 174900 -11.900381 -11.900381 1.7455151e-06 2.0727487e-06 9.5996318e-07 2.2038333e-06 -11.900381 0 175000 -11.900381 -11.900381 7.2338329e-08 4.6304942e-08 9.4993587e-08 7.5716458e-08 -11.900381 0 175059 -11.900381 -11.900381 1.8865041e-08 -3.9794951e-08 1.1375766e-07 -1.7367588e-08 -11.900381 0 Loop time of 2.52714 on 1 procs for 743 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 = -11.900062301 -11.9003813062 -11.9003813062 Force two-norm initial, final = 0.0842209 5.54527e-11 Force max component initial, final = 0.0744059 5.11114e-11 Final line search alpha, max atom move = 1 5.11114e-11 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1148 | 2.1148 | 2.1148 | 0.0 | 83.69 Neigh | 0.0086091 | 0.0086091 | 0.0086091 | 0.0 | 0.34 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 5.17 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.05 Other | | 0.2716 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 7 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 : 175059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175059 -11.895805 -11.895805 51.764679 -29.461549 37.302804 147.45278 -11.895805 0 175100 -11.896051 -11.896051 -6.3006282 -14.249073 -12.033722 7.3809107 -11.896051 0 175200 -11.896059 -11.896059 0.53337102 1.0324644 0.84839254 -0.2807439 -11.896059 0 175300 -11.896059 -11.896059 -0.22103517 -0.061406311 -0.1474563 -0.45424292 -11.896059 0 175364 -11.896059 -11.896059 0.0015567378 0.00088465003 0.0093772124 -0.0055916491 -11.896059 0 Loop time of 1.09682 on 1 procs for 305 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 = -11.8958045975 -11.8960588421 -11.8960588421 Force two-norm initial, final = 0.0744691 5.54208e-06 Force max component initial, final = 0.0662553 4.2144e-06 Final line search alpha, max atom move = 1 4.2144e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93842 | 0.93842 | 0.93842 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.36 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Other | | 0.1318 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 175364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175364 -11.892353 -11.892353 43.20639 -21.697424 29.43232 121.88427 -11.892353 0 175400 -11.892518 -11.892518 2.8173953 1.0574475 3.7316396 3.6630987 -11.892518 0 175500 -11.892525 -11.892525 0.2806476 0.25222688 0.49740082 0.092315102 -11.892525 0 175600 -11.892525 -11.892525 0.00028093036 -0.021565339 0.0039126191 0.018495511 -11.892525 0 175700 -11.892525 -11.892525 -6.6717751e-05 -0.0038134852 0.00017920022 0.0034341317 -11.892525 0 175800 -11.892525 -11.892525 -0.0014879435 -0.00070862921 -0.0020686743 -0.0016865269 -11.892525 0 175900 -11.892525 -11.892525 -5.8198265e-05 -0.00039150894 0.0009133274 -0.00069641325 -11.892525 0 176000 -11.892525 -11.892525 0.00022610859 0.00041748527 0.00020907821 5.1762287e-05 -11.892525 0 176100 -11.892525 -11.892525 -2.2079202e-05 -5.085421e-05 -1.7022008e-06 -1.3681196e-05 -11.892525 0 176200 -11.892525 -11.892525 6.1081255e-07 6.1014358e-07 1.0403572e-06 1.8193687e-07 -11.892525 0 176281 -11.892525 -11.892525 -6.4040295e-09 -8.303124e-09 -2.1148938e-09 -8.7940708e-09 -11.892525 0 Loop time of 3.32671 on 1 procs for 917 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8923527834 -11.8925247588 -11.8925247588 Force two-norm initial, final = 0.0611105 1.37489e-11 Force max component initial, final = 0.0547811 3.95242e-12 Final line search alpha, max atom move = 0.5 1.97621e-12 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7621 | 2.7621 | 2.7621 | 0.0 | 83.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 4.30 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.01 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.05 Other | | 0.4194 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176281 -11.889827 -11.889827 31.168208 -16.524139 20.923696 89.105067 -11.889827 0 176300 -11.889913 -11.889913 -1.2372631 -1.192775 -0.4191824 -2.099832 -11.889913 0 176400 -11.889921 -11.889921 -0.29572141 -0.1237229 -0.52225937 -0.24118195 -11.889921 0 176500 -11.889921 -11.889921 -0.0441617 0.094397923 -0.1409433 -0.085939718 -11.889921 0 176600 -11.889921 -11.889921 0.0031151493 0.00071570681 0.0066047078 0.0020250332 -11.889921 0 176636 -11.889921 -11.889921 -1.2735019e-06 1.8830416e-05 2.8430633e-07 -2.2935228e-05 -11.889921 0 Loop time of 1.28513 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8898273305 -11.8899208467 -11.8899208467 Force two-norm initial, final = 0.0446786 1.58162e-07 Force max component initial, final = 0.0400576 3.90227e-08 Final line search alpha, max atom move = 0.5 1.95113e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 3.54 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.1805 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 176636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176636 -11.888273 -11.888273 18.858089 -10.383703 12.151366 54.806605 -11.888273 0 176700 -11.888309 -11.888309 -0.67695044 -0.3537541 -1.315266 -0.36183118 -11.888309 0 176800 -11.888309 -11.888309 -0.12248949 -0.41576716 -0.061032125 0.10933083 -11.888309 0 176900 -11.888309 -11.888309 -0.031110619 -0.01777645 -0.037019288 -0.03853612 -11.888309 0 177000 -11.888309 -11.888309 0.0010828378 0.0072830117 0.0019564294 -0.0059909278 -11.888309 0 177100 -11.888309 -11.888309 4.9460293e-07 7.3719739e-07 5.2191608e-07 2.246953e-07 -11.888309 0 177187 -11.888309 -11.888309 -5.4754238e-10 -7.0401083e-10 -5.6670123e-10 -3.7191507e-10 -11.888309 0 Loop time of 1.88793 on 1 procs for 551 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 = -11.888272916 -11.88830884 -11.88830884 Force two-norm initial, final = 0.0274311 5.98049e-13 Force max component initial, final = 0.0246427 3.16584e-13 Final line search alpha, max atom move = 1 3.16584e-13 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09957 | 0.09957 | 0.09957 | 0.0 | 5.27 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.05 Other | | 0.2568 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177187 -11.887711 -11.887711 7.0249997 -3.644961 4.4886738 20.231286 -11.887711 0 177200 -11.887716 -11.887716 0.08414976 1.7630758 -0.53925412 -0.97137239 -11.887716 0 177300 -11.887716 -11.887716 -0.0022400162 -0.0089848693 -1.4408226e-05 0.0022792289 -11.887716 0 177400 -11.887716 -11.887716 -0.00014102097 0.00047490657 -2.6734288e-05 -0.00087123519 -11.887716 0 177500 -11.887716 -11.887716 1.0344602e-05 4.7056525e-06 1.986773e-05 6.460424e-06 -11.887716 0 177549 -11.887716 -11.887716 -2.910758e-08 -4.7473888e-08 -1.0308142e-08 -2.954071e-08 -11.887716 0 Loop time of 1.27247 on 1 procs for 362 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.887711444 -11.8877164362 -11.8877164362 Force two-norm initial, final = 0.0101151 2.14862e-10 Force max component initial, final = 0.00909755 5.74991e-11 Final line search alpha, max atom move = 0.5 2.87495e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 4.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.137 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177549 -11.888141 -11.888141 -5.4767527 1.7398826 -3.3032572 -14.866884 -11.888141 0 177600 -11.888144 -11.888144 -0.013384673 -0.033246147 0.046976971 -0.053884844 -11.888144 0 177700 -11.888144 -11.888144 -0.0011347859 0.00057399466 -0.0053511568 0.0013728046 -11.888144 0 177800 -11.888144 -11.888144 -1.7905213e-06 -5.6237009e-06 -6.9497982e-07 9.4711685e-07 -11.888144 0 177900 -11.888144 -11.888144 -2.4537653e-08 -6.6558645e-08 -3.2017855e-09 -3.8525271e-09 -11.888144 0 177946 -11.888144 -11.888144 6.1480139e-08 7.9768363e-08 6.5322034e-08 3.935002e-08 -11.888144 0 Loop time of 1.47384 on 1 procs for 397 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8881414812 -11.8881439583 -11.8881439583 Force two-norm initial, final = 0.00731339 5.05262e-11 Force max component initial, final = 0.00668556 3.58702e-11 Final line search alpha, max atom move = 1 3.58702e-11 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061715 | 0.061715 | 0.061715 | 0.0 | 4.19 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.2019 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 177946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177946 -11.889566 -11.889566 -15.05619 9.4382349 -8.7641992 -45.842605 -11.889566 0 178000 -11.889593 -11.889593 -0.13068558 0.25519868 -0.24007777 -0.40717765 -11.889593 0 178100 -11.889593 -11.889593 0.096646119 0.08166401 0.11478821 0.093486138 -11.889593 0 178200 -11.889593 -11.889593 -0.0062082776 -0.0062111835 -0.0035929271 -0.0088207223 -11.889593 0 178300 -11.889593 -11.889593 -4.0732956e-08 3.1162738e-06 6.789434e-06 -1.0027907e-05 -11.889593 0 178301 -11.889593 -11.889593 -4.0732956e-08 3.1162738e-06 6.789434e-06 -1.0027907e-05 -11.889593 0 Loop time of 1.26292 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.889566189 -11.8895931788 -11.8895931788 Force two-norm initial, final = 0.0229272 2.24998e-08 Force max component initial, final = 0.0206146 4.50942e-09 Final line search alpha, max atom move = 0.5 2.25471e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052739 | 0.052739 | 0.052739 | 0.0 | 4.18 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1388 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178301 -11.891971 -11.891971 -27.668007 14.986444 -18.88442 -79.106047 -11.891971 0 178400 -11.892048 -11.892048 -0.71842805 1.7764464 -1.8164997 -2.1152309 -11.892048 0 178500 -11.892049 -11.892049 0.26548561 0.036255341 0.36703759 0.39316391 -11.892049 0 178600 -11.892049 -11.892049 0.035647603 0.12588613 0.0526581 -0.071601418 -11.892049 0 178700 -11.892049 -11.892049 -0.011719666 -0.045207677 -0.052214862 0.062263541 -11.892049 0 178800 -11.892049 -11.892049 -0.00089336079 -0.00070686587 -0.0011639971 -0.00080921944 -11.892049 0 178900 -11.892049 -11.892049 -0.00075824604 -0.0012392631 -3.957874e-05 -0.00099589629 -11.892049 0 179000 -11.892049 -11.892049 -6.9383806e-06 -2.7815069e-05 -9.138994e-06 1.6138921e-05 -11.892049 0 179007 -11.892049 -11.892049 -6.1829849e-08 -3.6148189e-06 3.2531117e-06 1.7621761e-07 -11.892049 0 Loop time of 2.24615 on 1 procs for 706 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8919706853 -11.8920491224 -11.8920491224 Force two-norm initial, final = 0.0396436 1.70137e-08 Force max component initial, final = 0.0355694 3.4333e-09 Final line search alpha, max atom move = 0.5 1.71665e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9664 | 1.9664 | 1.9664 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053308 | 0.053308 | 0.053308 | 0.0 | 2.37 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.05 Other | | 0.2251 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179007 -11.895298 -11.895298 -37.090882 19.912841 -24.797736 -106.38775 -11.895298 0 179100 -11.895444 -11.895444 1.5458901 2.6889055 -0.34974607 2.2985109 -11.895444 0 179200 -11.895445 -11.895445 0.00073317599 -0.00011448313 0.00023835131 0.0020756598 -11.895445 0 179300 -11.895445 -11.895445 7.2593954e-05 -4.2560267e-05 9.140572e-05 0.00016893641 -11.895445 0 179340 -11.895445 -11.895445 1.2682528e-07 -6.2628397e-06 1.4997724e-05 -8.3544086e-06 -11.895445 0 Loop time of 1.17494 on 1 procs for 333 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 = -11.8952975197 -11.8954445846 -11.8954445846 Force two-norm initial, final = 0.0533318 8.27255e-09 Force max component initial, final = 0.0478288 6.74128e-09 Final line search alpha, max atom move = 1 6.74128e-09 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.18 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.04 Other | | 0.1113 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 179340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179340 -11.899435 -11.899435 -45.283844 25.632762 -31.797305 -129.68699 -11.899435 0 179400 -11.899656 -11.899656 -4.2974744 -5.4579731 1.1224145 -8.5568645 -11.899656 0 179500 -11.899659 -11.899659 0.083256163 -0.017710498 0.44898813 -0.18150915 -11.899659 0 179600 -11.899659 -11.899659 0.033097274 0.058276294 0.0039744119 0.037041116 -11.899659 0 179700 -11.899659 -11.899659 0.0038825117 0.00078351555 0.0032942785 0.0075697412 -11.899659 0 179800 -11.899659 -11.899659 0.00077320453 0.0018263131 0.0010131145 -0.00051981402 -11.899659 0 179900 -11.899659 -11.899659 -3.841706e-07 2.5120805e-06 2.4864206e-06 -6.1510129e-06 -11.899659 0 180000 -11.899659 -11.899659 -9.7804208e-09 -9.3877526e-09 -1.1467576e-08 -8.4859337e-09 -11.899659 0 180056 -11.899659 -11.899659 2.0388762e-09 1.5629725e-09 2.0832963e-09 2.4703597e-09 -11.899659 0 Loop time of 2.54119 on 1 procs for 716 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 = -11.8994350033 -11.8996586625 -11.8996586625 Force two-norm initial, final = 0.065307 1.75156e-12 Force max component initial, final = 0.0582909 1.1104e-12 Final line search alpha, max atom move = 1 1.1104e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1289 | 2.1289 | 2.1289 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 4.07 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.05 Other | | 0.3073 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180056 -11.904179 -11.904179 -51.022135 30.809416 -38.577577 -145.29824 -11.904179 0 180100 -11.904454 -11.904454 -3.302201 -2.9941294 -4.8989372 -2.0135366 -11.904454 0 180200 -11.904467 -11.904467 -0.10028227 -0.53127215 -0.044987863 0.27541319 -11.904467 0 180300 -11.904467 -11.904467 -0.14189774 0.089050341 -0.42835973 -0.08638383 -11.904467 0 180400 -11.904467 -11.904467 -0.0005584235 -0.0040624778 0.0018339553 0.00055325193 -11.904467 0 180500 -11.904467 -11.904467 -0.00068398967 -0.0031058999 0.001399057 -0.00034512611 -11.904467 0 180600 -11.904467 -11.904467 3.7816744e-05 3.8779721e-05 3.6061456e-05 3.8609056e-05 -11.904467 0 180700 -11.904467 -11.904467 1.7165055e-07 9.1441441e-07 -4.0894337e-07 9.4806048e-09 -11.904467 0 180759 -11.904467 -11.904467 -1.3145078e-08 6.190995e-08 -8.2463726e-08 -1.8881459e-08 -11.904467 0 Loop time of 2.51817 on 1 procs for 703 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 = -11.9041790108 -11.9044671828 -11.9044671828 Force two-norm initial, final = 0.073692 5.40413e-11 Force max component initial, final = 0.0652907 3.70472e-11 Final line search alpha, max atom move = 1 3.70472e-11 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.129 | 2.129 | 2.129 | 0.0 | 84.55 Neigh | 0.018883 | 0.018883 | 0.018883 | 0.0 | 0.75 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 3.97 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.04 Other | | 0.2688 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 5 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 : 180759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180759 -11.909138 -11.909138 -51.913288 37.030704 -44.351102 -148.41947 -11.909138 0 180800 -11.909431 -11.909431 3.4480117 -1.8212201 -10.548456 22.713711 -11.909431 0 180900 -11.909441 -11.909441 0.12961017 -1.0021896 -0.45274359 1.8437636 -11.909441 0 181000 -11.909442 -11.909442 0.33790014 0.34329505 0.46196424 0.20844115 -11.909442 0 181100 -11.909442 -11.909442 -0.019317679 -0.27167761 0.13395221 0.079772365 -11.909442 0 181170 -11.909442 -11.909442 0.00010650566 0.00042357288 0.00015118164 -0.00025523753 -11.909442 0 Loop time of 1.47485 on 1 procs for 411 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9091377177 -11.9094419069 -11.9094419069 Force two-norm initial, final = 0.0763912 1.12061e-06 Force max component initial, final = 0.0666737 2.1514e-07 Final line search alpha, max atom move = 0.5 1.0757e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.23 | 1.23 | 1.23 | 0.0 | 83.40 Neigh | 0.0032308 | 0.0032308 | 0.0032308 | 0.0 | 0.22 Comm | 0.047843 | 0.047843 | 0.047843 | 0.0 | 3.24 Output | 0.028672 | 0.028672 | 0.028672 | 0.0 | 1.94 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.1645 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 181170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181170 -11.913646 -11.913646 -45.913026 42.706816 -48.129123 -132.31677 -11.913646 0 181200 -11.913874 -11.913874 5.3855142 3.8551825 29.607136 -17.305776 -11.913874 0 181300 -11.913892 -11.913892 -1.054861 -2.1661156 -1.7857147 0.78724738 -11.913892 0 181400 -11.913892 -11.913892 0.038256799 -0.056329381 0.34781195 -0.17671218 -11.913892 0 181500 -11.913892 -11.913892 -0.016254827 0.028049146 -0.058202906 -0.01861072 -11.913892 0 181600 -11.913892 -11.913892 5.2197769e-08 9.0518596e-06 -0.00024721812 0.00023832286 -11.913892 0 181700 -11.913892 -11.913892 -1.4168301e-06 8.1203932e-07 5.4614905e-06 -1.052402e-05 -11.913892 0 181800 -11.913892 -11.913892 1.1701281e-08 -7.7599371e-08 3.8056314e-08 7.4646899e-08 -11.913892 0 181900 -11.913892 -11.913892 -6.4270763e-10 -1.0974258e-09 -5.4063822e-10 -2.9005886e-10 -11.913892 0 181909 -11.913892 -11.913892 4.1132032e-10 5.9632611e-10 -2.7182898e-10 9.0946382e-10 -11.913892 0 Loop time of 2.66904 on 1 procs for 739 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9136456747 -11.913892446 -11.913892446 Force two-norm initial, final = 0.0703251 5.25248e-13 Force max component initial, final = 0.0594229 4.08464e-13 Final line search alpha, max atom move = 1 4.08464e-13 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1731 | 2.1731 | 2.1731 | 0.0 | 81.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 5.80 Output | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 0.26 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.04 Other | | 0.3331 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 181909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181909 -11.916744 -11.916744 -30.084931 46.866841 -49.608555 -87.513079 -11.916744 0 182000 -11.916856 -11.916856 -1.1641154 -1.2230572 -2.7282889 0.45899995 -11.916856 0 182100 -11.916857 -11.916857 0.70486754 0.41940554 1.055754 0.63944313 -11.916857 0 182200 -11.916857 -11.916857 -0.47645065 -0.061333641 -0.81593846 -0.55207987 -11.916857 0 182300 -11.916857 -11.916857 0.010140939 -0.10165829 -0.048985554 0.18106666 -11.916857 0 182400 -11.916857 -11.916857 0.019329388 0.026760361 0.011358001 0.019869803 -11.916857 0 182500 -11.916857 -11.916857 -1.9695479e-05 -9.6925604e-05 -0.00011648666 0.00015432582 -11.916857 0 182600 -11.916857 -11.916857 -4.2330527e-06 -6.5064299e-06 -1.9157785e-06 -4.2769499e-06 -11.916857 0 182700 -11.916857 -11.916857 -9.8120563e-08 -9.2523193e-08 -8.3389188e-08 -1.1844931e-07 -11.916857 0 182800 -11.916857 -11.916857 -1.3734846e-08 2.831094e-08 -1.5804789e-08 -5.3710689e-08 -11.916857 0 182890 -11.916857 -11.916857 2.2051739e-09 3.3213714e-09 3.425591e-09 -1.3144065e-10 -11.916857 0 Loop time of 3.09924 on 1 procs for 981 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9167441501 -11.9168574006 -11.9168574006 Force two-norm initial, final = 0.0524578 2.15064e-12 Force max component initial, final = 0.0392919 1.53804e-12 Final line search alpha, max atom move = 1 1.53804e-12 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6682 | 2.6682 | 2.6682 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 3.29 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.045974 | 0.045974 | 0.045974 | 0.0 | 1.48 Other | | 0.2827 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 182890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182890 -11.917298 -11.917298 -4.12715 49.558771 -46.532721 -15.4075 -11.917298 0 182900 -11.917304 -11.917304 -1.3911585 -1.3052726 -1.3428976 -1.5253051 -11.917304 0 183000 -11.917305 -11.917305 -0.0029958644 0.085096196 -0.098991628 0.0049078384 -11.917305 0 183100 -11.917305 -11.917305 -2.2705075e-05 -2.2549065e-05 -2.2248355e-05 -2.3317805e-05 -11.917305 0 183126 -11.917305 -11.917305 -1.3436114e-05 2.0993697e-05 -6.6088488e-05 4.7864481e-06 -11.917305 0 Loop time of 0.826401 on 1 procs for 236 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9172975431 -11.9173046965 -11.9173046965 Force two-norm initial, final = 0.0314204 3.20635e-08 Force max component initial, final = 0.0222475 2.96724e-08 Final line search alpha, max atom move = 1 2.96724e-08 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71124 | 0.71124 | 0.71124 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033207 | 0.033207 | 0.033207 | 0.0 | 4.02 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.04 Other | | 0.08154 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183126 -11.914508 -11.914508 31.098588 48.000952 -38.611517 83.90633 -11.914508 0 183200 -11.914598 -11.914598 -1.8902796 -6.9555001 0.97221046 0.31245067 -11.914598 0 183300 -11.914599 -11.914599 -0.063267055 -0.17808426 -0.094113072 0.08239617 -11.914599 0 183400 -11.914599 -11.914599 -0.031133868 -0.016935878 -0.12540393 0.048938203 -11.914599 0 183500 -11.914599 -11.914599 -2.4818575e-05 0.00012146244 0.00015866342 -0.00035458159 -11.914599 0 Loop time of 1.35244 on 1 procs for 374 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9145075654 -11.9145990452 -11.9145990452 Force two-norm initial, final = 0.0492215 7.67225e-07 Force max component initial, final = 0.0376658 1.86046e-07 Final line search alpha, max atom move = 0.5 9.3023e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 80.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057701 | 0.057701 | 0.057701 | 0.0 | 4.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.2015 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 183500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183500 -11.908491 -11.908491 67.09302 41.017477 -27.542089 187.80367 -11.908491 0 183600 -11.908913 -11.908913 0.074953358 -0.10500268 0.075830379 0.25403237 -11.908913 0 183700 -11.908914 -11.908914 0.0090482064 -0.070097776 0.0043797601 0.092862635 -11.908914 0 183800 -11.908914 -11.908914 -0.04228641 -0.047588433 -0.064192774 -0.015078022 -11.908914 0 183900 -11.908914 -11.908914 -2.0704438e-05 -0.00017512765 0.00043007221 -0.00031705788 -11.908914 0 183923 -11.908914 -11.908914 -9.1015051e-05 -0.0027407122 0.001022356 0.0014453111 -11.908914 0 Loop time of 1.51627 on 1 procs for 423 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9084907607 -11.9089136242 -11.9089136242 Force two-norm initial, final = 0.0937555 1.48487e-06 Force max component initial, final = 0.0843182 1.23088e-06 Final line search alpha, max atom move = 1 1.23088e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065508 | 0.065508 | 0.065508 | 0.0 | 4.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.05 Other | | 0.1967 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183923 -11.900315 -11.900315 95.456969 30.729757 -16.011457 271.65261 -11.900315 0 184000 -11.901143 -11.901143 -3.8319179 -7.2444123 2.9670339 -7.2183752 -11.901143 0 184100 -11.901148 -11.901148 -0.81149469 -1.9888859 -1.10526 0.65966186 -11.901148 0 184200 -11.901148 -11.901148 0.021489727 0.00099200772 0.047796218 0.015680956 -11.901148 0 184300 -11.901148 -11.901148 -0.0054068951 -8.2702238e-05 -0.008622862 -0.007515121 -11.901148 0 184400 -11.901148 -11.901148 1.2469465e-05 4.09849e-06 3.1798753e-05 1.511152e-06 -11.901148 0 184500 -11.901148 -11.901148 5.4816096e-06 1.1107298e-05 -1.050617e-05 1.5843701e-05 -11.901148 0 184600 -11.901148 -11.901148 -2.5897807e-08 -9.3635621e-08 2.4875296e-09 1.345467e-08 -11.901148 0 184700 -11.901148 -11.901148 -9.7510414e-10 4.3278239e-09 -2.5821372e-09 -4.6709991e-09 -11.901148 0 184717 -11.901148 -11.901148 -4.4035758e-09 -1.2230178e-09 1.2663101e-08 -2.465081e-08 -11.901148 0 Loop time of 1.87472 on 1 procs for 794 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.900314688 -11.901147953 -11.901147953 Force two-norm initial, final = 0.132482 1.25933e-11 Force max component initial, final = 0.122003 1.107e-11 Final line search alpha, max atom move = 1 1.107e-11 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 83.73 Neigh | 0.015548 | 0.015548 | 0.015548 | 0.0 | 0.83 Comm | 0.085561 | 0.085561 | 0.085561 | 0.0 | 4.56 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.06 Other | | 0.2027 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 14 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 : 184717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184717 -11.891312 -11.891312 108.55004 15.974808 -8.2470425 317.92237 -11.891312 0 184800 -11.892402 -11.892402 0.81554634 1.1422108 1.2035407 0.10088753 -11.892402 0 184900 -11.892408 -11.892408 -0.24044896 -0.39212666 -0.39354498 0.064324759 -11.892408 0 185000 -11.892408 -11.892408 0.038310423 0.031485429 0.044010395 0.039435446 -11.892408 0 185100 -11.892408 -11.892408 -0.0010160501 -0.0034511836 0.002410152 -0.0020071187 -11.892408 0 185132 -11.892408 -11.892408 -6.4799014e-05 -0.00027829114 4.7718817e-05 3.6175279e-05 -11.892408 0 Loop time of 1.09143 on 1 procs for 415 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8913122853 -11.8924079761 -11.8924079761 Force two-norm initial, final = 0.154035 3.25826e-07 Force max component initial, final = 0.142849 1.25123e-07 Final line search alpha, max atom move = 1 1.25123e-07 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88984 | 0.88984 | 0.88984 | 0.0 | 81.53 Neigh | 0.0047457 | 0.0047457 | 0.0047457 | 0.0 | 0.43 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 2.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.1705 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 4 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 : 185132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185132 -11.882453 -11.882453 110.86305 3.4562773 -2.3976831 331.53057 -11.882453 0 185200 -11.883595 -11.883595 6.9805306 27.696117 -6.392576 -0.36194886 -11.883595 0 185300 -11.883609 -11.883609 0.16018339 0.21438636 0.082281075 0.18388273 -11.883609 0 185400 -11.883609 -11.883609 -0.059234235 -0.070152514 -0.054868148 -0.052682044 -11.883609 0 185495 -11.883609 -11.883609 3.2075804e-06 -9.7984045e-07 -6.4760496e-06 1.7078631e-05 -11.883609 0 Loop time of 1.0981 on 1 procs for 363 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.882453304 -11.8836093774 -11.8836093774 Force two-norm initial, final = 0.160163 2.57043e-07 Force max component initial, final = 0.149043 5.11379e-08 Final line search alpha, max atom move = 0.5 2.5569e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88242 | 0.88242 | 0.88242 | 0.0 | 80.36 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.00 Comm | 0.050207 | 0.050207 | 0.050207 | 0.0 | 4.57 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.05 Other | | 0.1429 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 18 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 : 185495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185495 -11.874269 -11.874269 105.92939 -4.7678832 1.8082324 320.74783 -11.874269 0 185500 -11.874974 -11.874974 -173.56046 -169.62873 -157.4706 -193.58207 -11.874974 0 185600 -11.875334 -11.875334 -0.1836342 -0.17746423 -0.16184327 -0.21159509 -11.875334 0 185700 -11.875334 -11.875334 -0.091959748 -0.15785244 -0.091856515 -0.026170294 -11.875334 0 185800 -11.875334 -11.875334 -0.0034600968 -0.0073646066 -0.003361912 0.00034622837 -11.875334 0 185900 -11.875334 -11.875334 3.9202922e-05 5.0590483e-05 3.734721e-05 2.9671071e-05 -11.875334 0 186000 -11.875334 -11.875334 1.4703691e-08 -6.4902556e-07 1.6443691e-06 -9.5123246e-07 -11.875334 0 186083 -11.875334 -11.875334 3.7270172e-09 3.7594834e-09 5.3440881e-09 2.0774802e-09 -11.875334 0 Loop time of 1.89159 on 1 procs for 588 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 = -11.8742691508 -11.875334114 -11.875334114 Force two-norm initial, final = 0.154708 4.41977e-12 Force max component initial, final = 0.144277 2.40507e-12 Final line search alpha, max atom move = 1 2.40507e-12 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5863 | 1.5863 | 1.5863 | 0.0 | 83.86 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 1.10 Comm | 0.09684 | 0.09684 | 0.09684 | 0.0 | 5.12 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.1867 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 8 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 : 186083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186083 -11.866999 -11.866999 95.742413 -10.537176 3.4478393 294.31658 -11.866999 0 186100 -11.867763 -11.867763 -10.225077 -11.321959 7.7936681 -27.146939 -11.867763 0 186200 -11.867892 -11.867892 -0.13335113 -0.67419738 -0.18865453 0.46279851 -11.867892 0 186300 -11.867893 -11.867893 -0.041154949 0.017183077 -0.15419377 0.01354585 -11.867893 0 186400 -11.867893 -11.867893 -0.00093523115 -0.00040372669 -0.0011279345 -0.0012740323 -11.867893 0 186438 -11.867893 -11.867893 -1.9165487e-06 -4.6437209e-06 -2.5483529e-06 1.4424278e-06 -11.867893 0 Loop time of 1.13777 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8669991753 -11.8678925207 -11.8678925207 Force two-norm initial, final = 0.141833 6.01193e-08 Force max component initial, final = 0.132463 1.44632e-08 Final line search alpha, max atom move = 0.5 7.23158e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034496 | 0.034496 | 0.034496 | 0.0 | 3.03 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.084 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186438 -11.860729 -11.860729 84.480368 -11.754841 4.1797096 261.01624 -11.860729 0 186500 -11.861419 -11.861419 -13.437865 -13.333998 -3.9689756 -23.010622 -11.861419 0 186600 -11.861427 -11.861427 -0.61865592 -0.5611002 -0.37671538 -0.91815219 -11.861427 0 186700 -11.861427 -11.861427 0.25603288 0.34453944 -0.068184087 0.49174328 -11.861427 0 186800 -11.861427 -11.861427 -0.10131721 -0.060967777 -0.30389672 0.060912857 -11.861427 0 186900 -11.861427 -11.861427 0.0082242353 0.0075948653 0.003320754 0.013757087 -11.861427 0 187000 -11.861427 -11.861427 -0.0066214078 -0.01130273 -0.011668978 0.0031074849 -11.861427 0 187100 -11.861427 -11.861427 -6.135405e-05 0.0077820247 -0.0014232844 -0.0065428024 -11.861427 0 187144 -11.861427 -11.861427 -1.6640116e-05 -0.00076357392 0.00049999242 0.00021366115 -11.861427 0 Loop time of 2.00509 on 1 procs for 706 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.860728787 -11.861427275 -11.861427275 Force two-norm initial, final = 0.125625 1.95717e-06 Force max component initial, final = 0.117538 5.9877e-07 Final line search alpha, max atom move = 0.5 2.99385e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 87.20 Neigh | 0.0088642 | 0.0088642 | 0.0088642 | 0.0 | 0.44 Comm | 0.06924 | 0.06924 | 0.06924 | 0.0 | 3.45 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1774 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 7 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 : 187144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187144 -11.855454 -11.855454 70.445063 -15.146965 4.2697119 222.21244 -11.855454 0 187200 -11.85596 -11.85596 -4.5034585 -6.0611917 -1.8693139 -5.57987 -11.85596 0 187300 -11.855965 -11.855965 0.55825653 0.68491138 0.094861809 0.8949964 -11.855965 0 187400 -11.855965 -11.855965 -0.0017102042 -0.0018823286 -0.0015509968 -0.0016972871 -11.855965 0 187489 -11.855965 -11.855965 1.6455598e-05 2.2244374e-05 2.2890717e-05 4.2317037e-06 -11.855965 0 Loop time of 0.783922 on 1 procs for 345 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8554536451 -11.8559650394 -11.8559650394 Force two-norm initial, final = 0.107003 1.96572e-08 Force max component initial, final = 0.100113 1.03168e-08 Final line search alpha, max atom move = 1 1.03168e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61964 | 0.61964 | 0.61964 | 0.0 | 79.04 Neigh | 0.0088 | 0.0088 | 0.0088 | 0.0 | 1.12 Comm | 0.054566 | 0.054566 | 0.054566 | 0.0 | 6.96 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.06 Other | | 0.1004 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 7 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 : 187489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187489 -11.851133 -11.851133 57.62963 -13.741106 3.4716431 183.15835 -11.851133 0 187500 -11.851416 -11.851416 11.922092 8.5434378 13.001405 14.221433 -11.851416 0 187600 -11.851485 -11.851485 -0.53910686 -0.07343269 -1.60212 0.058232105 -11.851485 0 187700 -11.851485 -11.851485 0.097171438 -0.091445232 0.066185237 0.31677431 -11.851485 0 187800 -11.851485 -11.851485 0.010165026 -0.0058697808 0.009620051 0.026744808 -11.851485 0 187828 -11.851485 -11.851485 -0.004008238 -0.0058353684 0.00010400538 -0.006293351 -11.851485 0 Loop time of 0.57814 on 1 procs for 339 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 = -11.8511333643 -11.8514851071 -11.8514851071 Force two-norm initial, final = 0.0881754 4.31954e-06 Force max component initial, final = 0.082553 2.83654e-06 Final line search alpha, max atom move = 1 2.83654e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48782 | 0.48782 | 0.48782 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 5.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.07 Other | | 0.06092 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187828 -11.847728 -11.847728 44.185582 -13.25901 2.2241219 143.59163 -11.847728 0 187900 -11.847949 -11.847949 0.50571592 0.49712091 0.644594 0.37543287 -11.847949 0 188000 -11.847949 -11.847949 0.0024910534 0.026801234 -0.0065275858 -0.012800488 -11.847949 0 188100 -11.847949 -11.847949 0.00065273782 0.00074440136 0.00077217546 0.00044163663 -11.847949 0 188200 -11.847949 -11.847949 3.1578662e-05 -7.2272068e-06 1.6761738e-05 8.5201454e-05 -11.847949 0 188300 -11.847949 -11.847949 -4.3084821e-07 -3.0909624e-06 4.6844885e-07 1.3299689e-06 -11.847949 0 188400 -11.847949 -11.847949 -2.1462606e-08 -4.0262979e-08 -2.1713428e-08 -2.4114116e-09 -11.847949 0 188500 -11.847949 -11.847949 -9.8182761e-10 -3.0107504e-09 3.9970139e-10 -3.3443383e-10 -11.847949 0 188574 -11.847949 -11.847949 5.2214578e-10 1.2672203e-09 -1.0024511e-09 1.3016682e-09 -11.847949 0 Loop time of 2.45344 on 1 procs for 746 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8477279926 -11.8479491633 -11.8479491633 Force two-norm initial, final = 0.0692251 1.06407e-12 Force max component initial, final = 0.0647425 5.86895e-13 Final line search alpha, max atom move = 1 5.86895e-13 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0873 | 2.0873 | 2.0873 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088644 | 0.088644 | 0.088644 | 0.0 | 3.61 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.05 Other | | 0.2761 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188574 -11.8452 -11.8452 33.215638 -9.8100253 2.1283219 107.32862 -11.8452 0 188600 -11.845313 -11.845313 -2.59212 -6.7688843 3.7342675 -4.7417432 -11.845313 0 188700 -11.845324 -11.845324 -0.24300783 -0.21368266 -0.4297693 -0.085571516 -11.845324 0 188800 -11.845324 -11.845324 -0.0044549795 -0.0086545242 -0.0071187224 0.002408308 -11.845324 0 188900 -11.845324 -11.845324 9.2935537e-06 -2.4230062e-05 -1.5932382e-05 6.8043105e-05 -11.845324 0 189000 -11.845324 -11.845324 7.3903727e-05 2.9947668e-05 0.00011328488 7.8478636e-05 -11.845324 0 189100 -11.845324 -11.845324 2.5038927e-08 -4.3137609e-07 4.3044795e-07 7.6044924e-08 -11.845324 0 189200 -11.845324 -11.845324 -1.8857019e-08 -1.2248272e-08 -3.2639219e-08 -1.1683566e-08 -11.845324 0 189242 -11.845324 -11.845324 1.0182668e-11 6.7071779e-09 -1.0724829e-08 4.0481988e-09 -11.845324 0 Loop time of 1.99056 on 1 procs for 668 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8452000481 -11.8453244134 -11.8453244134 Force two-norm initial, final = 0.0516846 6.47351e-12 Force max component initial, final = 0.0484059 4.83792e-12 Final line search alpha, max atom move = 1 4.83792e-12 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 5.20 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.04 Other | | 0.2474 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189242 -11.843514 -11.843514 22.156555 -7.0350994 1.9572212 71.547543 -11.843514 0 189300 -11.843569 -11.843569 0.33409438 0.68585652 0.8346446 -0.51821798 -11.843569 0 189400 -11.84357 -11.84357 -0.051445621 -0.093058463 -0.10627575 0.044997353 -11.84357 0 189500 -11.84357 -11.84357 -0.00068403833 -0.064261865 0.010265594 0.051944156 -11.84357 0 189600 -11.84357 -11.84357 0.006697129 0.016446275 0.0037824055 -0.00013729389 -11.84357 0 189700 -11.84357 -11.84357 0.00081420747 0.00079253861 0.00094256915 0.00070751465 -11.84357 0 189800 -11.84357 -11.84357 1.4402404e-06 5.3842014e-07 9.9072416e-07 2.7915769e-06 -11.84357 0 189886 -11.84357 -11.84357 6.7253685e-08 6.9713138e-08 4.8187491e-08 8.3860428e-08 -11.84357 0 Loop time of 2.38738 on 1 procs for 644 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 = -11.8435136689 -11.8435696519 -11.8435696519 Force two-norm initial, final = 0.0344576 6.84846e-11 Force max component initial, final = 0.0322754 3.78299e-11 Final line search alpha, max atom move = 1 3.78299e-11 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0729 | 2.0729 | 2.0729 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092573 | 0.092573 | 0.092573 | 0.0 | 3.88 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.2205 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189886 -11.842645 -11.842645 11.137229 -3.0499235 0.41240384 36.049205 -11.842645 0 189900 -11.842658 -11.842658 -1.2948449 -1.8800992 -0.88070423 -1.1237314 -11.842658 0 190000 -11.84266 -11.84266 -0.082049207 -0.053719066 -0.14569114 -0.046737418 -11.84266 0 190100 -11.84266 -11.84266 -0.0073814264 -0.00075103492 -0.0055311201 -0.015862124 -11.84266 0 190200 -11.84266 -11.84266 -0.0012786582 -0.00066099083 -0.0031334581 -4.1525593e-05 -11.84266 0 190300 -11.84266 -11.84266 1.9041282e-05 4.2919808e-05 1.1639538e-05 2.5644994e-06 -11.84266 0 190376 -11.84266 -11.84266 -1.5204018e-05 -2.3623304e-05 -3.7843648e-06 -1.8204384e-05 -11.84266 0 Loop time of 1.54987 on 1 procs for 490 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.842645448 -11.8426603061 -11.8426603061 Force two-norm initial, final = 0.0173669 1.36264e-08 Force max component initial, final = 0.0162644 1.0659e-08 Final line search alpha, max atom move = 1 1.0659e-08 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3704 | 1.3704 | 1.3704 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049281 | 0.049281 | 0.049281 | 0.0 | 3.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.04 Other | | 0.1294 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190376 -11.842592 -11.842592 1.7392844 0.97022315 0.40758455 3.8400454 -11.842592 0 190400 -11.842592 -11.842592 0.01490255 0.051017023 0.02688757 -0.033196942 -11.842592 0 190500 -11.842592 -11.842592 -0.0055563719 -0.006599975 -0.0047103591 -0.0053587816 -11.842592 0 190504 -11.842592 -11.842592 -0.00029389133 -0.00016779787 0.0013164427 -0.0020303188 -11.842592 0 Loop time of 0.264819 on 1 procs for 128 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8425923394 -11.8425924664 -11.8425924664 Force two-norm initial, final = 0.00186657 1.26861e-06 Force max component initial, final = 0.00173265 9.16095e-07 Final line search alpha, max atom move = 1 9.16095e-07 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21784 | 0.21784 | 0.21784 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091541 | 0.0091541 | 0.0091541 | 0.0 | 3.46 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.09 Other | | 0.03752 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190504 -11.843347 -11.843347 -9.2703075 2.4999142 -0.36896879 -29.941868 -11.843347 0 190600 -11.843358 -11.843358 0.015095711 -0.13708845 -0.064056461 0.24643204 -11.843358 0 190700 -11.843358 -11.843358 -0.0024265861 0.00033046 -0.0010423255 -0.0065678926 -11.843358 0 190800 -11.843358 -11.843358 4.1276658e-06 0.00024015111 -0.00023766735 9.8992404e-06 -11.843358 0 190859 -11.843358 -11.843358 -1.8379813e-08 6.5930883e-07 -6.127697e-07 -1.0167857e-07 -11.843358 0 Loop time of 0.583783 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8433472253 -11.8433575353 -11.8433575353 Force two-norm initial, final = 0.0143912 7.26016e-09 Force max component initial, final = 0.0135101 1.50049e-09 Final line search alpha, max atom move = 0.5 7.50246e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48916 | 0.48916 | 0.48916 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 4.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.06867 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 190859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190859 -11.844917 -11.844917 -19.222402 6.0409006 -1.7190583 -61.989047 -11.844917 0 190900 -11.84496 -11.84496 -4.9007053 -5.1741793 1.1181895 -10.646126 -11.84496 0 191000 -11.844962 -11.844962 0.050310655 0.070643 0.2003527 -0.12006374 -11.844962 0 191100 -11.844962 -11.844962 0.14832983 0.222817 0.10569783 0.11647465 -11.844962 0 191200 -11.844962 -11.844962 0.0098647668 0.0015324214 0.011964803 0.016097076 -11.844962 0 191300 -11.844962 -11.844962 -0.00029316767 0.00052643931 -0.00082834219 -0.00057760013 -11.844962 0 191400 -11.844962 -11.844962 -0.00017238136 3.5066429e-07 -0.00019653203 -0.0003209627 -11.844962 0 191500 -11.844962 -11.844962 -8.2700229e-07 -9.5278589e-07 -9.0166523e-07 -6.2655575e-07 -11.844962 0 191600 -11.844962 -11.844962 -1.0038036e-08 2.4049824e-08 -1.393774e-07 8.5213469e-08 -11.844962 0 191631 -11.844962 -11.844962 9.9940692e-10 -1.2903565e-09 -3.647517e-09 7.9360943e-09 -11.844962 0 Loop time of 1.48422 on 1 procs for 772 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8449172644 -11.8449624042 -11.8449624042 Force two-norm initial, final = 0.0298429 6.97819e-12 Force max component initial, final = 0.0279683 3.58061e-12 Final line search alpha, max atom move = 1 3.58061e-12 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064529 | 0.064529 | 0.064529 | 0.0 | 4.35 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1771 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 191631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191631 -11.847328 -11.847328 -28.875695 8.0640449 -1.5180045 -93.173124 -11.847328 0 191700 -11.847431 -11.847431 -0.14844971 -1.0010603 -0.71116976 1.266881 -11.847431 0 191800 -11.847433 -11.847433 -0.0057542677 -0.49328994 0.32943499 0.14659214 -11.847433 0 191900 -11.847433 -11.847433 -0.020526419 -0.034724774 -0.00065128167 -0.026203201 -11.847433 0 191990 -11.847433 -11.847433 1.586866e-06 -4.2831544e-05 4.3672537e-05 3.9196048e-06 -11.847433 0 Loop time of 0.624467 on 1 procs for 359 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8473284312 -11.8474327925 -11.8474327925 Force two-norm initial, final = 0.0448299 5.59283e-08 Force max component initial, final = 0.0420323 1.96979e-08 Final line search alpha, max atom move = 0.5 9.84896e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50614 | 0.50614 | 0.50614 | 0.0 | 81.05 Neigh | 0.005585 | 0.005585 | 0.005585 | 0.0 | 0.89 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 3.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.08 Other | | 0.08803 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 4 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 : 191990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191990 -11.850611 -11.850611 -38.904153 10.029031 -2.4565835 -124.28491 -11.850611 0 192000 -11.850752 -11.850752 -26.862545 -75.87946 -47.241148 42.532973 -11.850752 0 192100 -11.8508 -11.8508 -0.11922664 -0.12955556 -0.063266011 -0.16485836 -11.8508 0 192200 -11.8508 -11.8508 -0.0016246995 -0.0082862947 0.0014258706 0.0019863256 -11.8508 0 192300 -11.8508 -11.8508 5.435713e-05 8.2186688e-05 9.6672495e-05 -1.5787791e-05 -11.8508 0 192345 -11.8508 -11.8508 4.929622e-07 8.5272516e-06 -3.6201333e-06 -3.4282317e-06 -11.8508 0 Loop time of 1.16972 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8506106866 -11.8507997659 -11.8507997659 Force two-norm initial, final = 0.0597834 3.57528e-08 Force max component initial, final = 0.056056 7.98982e-09 Final line search alpha, max atom move = 0.5 3.99491e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 86.93 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 2.22 Comm | 0.036879 | 0.036879 | 0.036879 | 0.0 | 3.15 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.04 Other | | 0.08944 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 8 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 : 192345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192345 -11.854805 -11.854805 -48.06317 11.771593 -2.411357 -153.54975 -11.854805 0 192400 -11.855095 -11.855095 0.2936508 -2.2795435 1.2433417 1.9171542 -11.855095 0 192500 -11.855103 -11.855103 -0.96511919 -0.83028515 -0.57897402 -1.4860984 -11.855103 0 192600 -11.855104 -11.855104 -0.33487547 -0.057064391 -0.13691912 -0.81064291 -11.855104 0 192700 -11.855104 -11.855104 0.43741633 0.38641123 0.52856441 0.39727337 -11.855104 0 192800 -11.855104 -11.855104 0.00088216515 -0.0062336324 0.0045001944 0.0043799334 -11.855104 0 192900 -11.855104 -11.855104 3.0151994e-05 1.6636334e-05 5.1317214e-05 2.2502434e-05 -11.855104 0 193000 -11.855104 -11.855104 2.2863829e-07 2.7042847e-07 8.3429244e-07 -4.1880603e-07 -11.855104 0 193075 -11.855104 -11.855104 4.1141923e-07 -6.6902601e-08 3.3398243e-07 9.6717787e-07 -11.855104 0 Loop time of 1.46449 on 1 procs for 730 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 = -11.8548053277 -11.8551037273 -11.8551037273 Force two-norm initial, final = 0.073919 4.66594e-10 Force max component initial, final = 0.0692362 4.36103e-10 Final line search alpha, max atom move = 1 4.36103e-10 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 83.87 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 1.26 Comm | 0.049599 | 0.049599 | 0.049599 | 0.0 | 3.39 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.167 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 13 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 : 193075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193075 -11.859955 -11.859955 -57.3789 12.311366 -1.8985944 -182.54947 -11.859955 0 193100 -11.860334 -11.860334 13.125585 9.381159 17.670496 12.325099 -11.860334 0 193200 -11.860383 -11.860383 0.084588261 -6.2865427 0.27280557 6.2675019 -11.860383 0 193300 -11.860384 -11.860384 -0.5290592 0.65253656 -1.424419 -0.8152952 -11.860384 0 193400 -11.860385 -11.860385 0.3571412 0.17083355 1.047506 -0.14691596 -11.860385 0 193500 -11.860385 -11.860385 -0.016958864 -0.023108648 -0.017855311 -0.0099126327 -11.860385 0 193600 -11.860385 -11.860385 -8.4632408e-05 0.00027410908 0.00042009221 -0.00094809851 -11.860385 0 193700 -11.860385 -11.860385 0.00078594249 0.00074112239 0.0011218501 0.00049485493 -11.860385 0 193781 -11.860385 -11.860385 4.2180714e-06 -2.8823913e-05 3.0458348e-05 1.1019779e-05 -11.860385 0 Loop time of 1.36548 on 1 procs for 706 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.859955058 -11.8603846295 -11.8603846295 Force two-norm initial, final = 0.0878826 3.91285e-08 Force max component initial, final = 0.0822839 1.37241e-08 Final line search alpha, max atom move = 0.5 6.86203e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 81.91 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 1.85 Comm | 0.078936 | 0.078936 | 0.078936 | 0.0 | 5.78 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.1418 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 18 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 : 193781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193781 -11.866078 -11.866078 -67.881737 11.011109 -3.4039778 -211.25234 -11.866078 0 193800 -11.866572 -11.866572 3.58267 3.8464548 13.924283 -7.0227277 -11.866572 0 193900 -11.866662 -11.866662 -0.3128483 -1.3907991 0.26461941 0.18763484 -11.866662 0 194000 -11.866662 -11.866662 -0.010646284 0.012074455 -0.065568425 0.021555118 -11.866662 0 194100 -11.866662 -11.866662 -0.0011328691 -0.0085551356 0.0050299538 0.00012657452 -11.866662 0 194200 -11.866662 -11.866662 -0.00043759678 -0.0036954388 -0.0011464262 0.0035290747 -11.866662 0 194300 -11.866662 -11.866662 -9.1693073e-06 1.1939146e-05 -1.378327e-05 -2.5663798e-05 -11.866662 0 194400 -11.866662 -11.866662 2.4459003e-06 -2.7704477e-06 4.7840714e-06 5.3240773e-06 -11.866662 0 194500 -11.866662 -11.866662 -1.6347286e-09 8.3627214e-09 8.1925861e-08 -9.5192768e-08 -11.866662 0 194526 -11.866662 -11.866662 -1.0936833e-08 1.7373381e-08 -4.8827262e-08 -1.3566183e-09 -11.866662 0 Loop time of 1.51614 on 1 procs for 745 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.866077679 -11.8666622051 -11.8666622051 Force two-norm initial, final = 0.10164 2.38661e-11 Force max component initial, final = 0.0951831 2.19907e-11 Final line search alpha, max atom move = 1 2.19907e-11 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 84.68 Neigh | 0.018511 | 0.018511 | 0.018511 | 0.0 | 1.22 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 4.57 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.1433 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 16 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 : 194526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194526 -11.873171 -11.873171 -77.541868 8.3551753 -3.0325636 -237.94821 -11.873171 0 194600 -11.873912 -11.873912 0.35617717 3.3715809 -2.3020493 -0.0010000486 -11.873912 0 194700 -11.87392 -11.87392 -0.2446682 0.081780611 -0.68366546 -0.13211975 -11.87392 0 194800 -11.873921 -11.873921 0.21255656 0.12690659 0.21991437 0.29084872 -11.873921 0 194900 -11.873921 -11.873921 -0.0050218643 0.0086669206 -0.026277557 0.002545043 -11.873921 0 195000 -11.873921 -11.873921 -0.02451199 -0.025035946 -0.013412037 -0.035087986 -11.873921 0 195100 -11.873921 -11.873921 -0.0094279505 -0.0063118499 -0.002328722 -0.019643279 -11.873921 0 195200 -11.873921 -11.873921 -0.00025240891 -0.0013670078 0.0005529086 5.6872459e-05 -11.873921 0 195300 -11.873921 -11.873921 0.00025878207 -1.5826591e-05 0.00021867902 0.00057349377 -11.873921 0 195400 -11.873921 -11.873921 0.00040732588 0.00042560073 0.00049166054 0.00030471637 -11.873921 0 195500 -11.873921 -11.873921 6.4776726e-06 9.1970124e-06 1.5339075e-05 -5.1030695e-06 -11.873921 0 195600 -11.873921 -11.873921 2.2843611e-06 -2.1777786e-05 2.1519704e-05 7.1111653e-06 -11.873921 0 195700 -11.873921 -11.873921 6.5317484e-09 4.457035e-09 6.4441963e-09 8.6940139e-09 -11.873921 0 195728 -11.873921 -11.873921 -7.9718584e-10 1.5967742e-09 -2.3212512e-09 -1.6670805e-09 -11.873921 0 Loop time of 2.80356 on 1 procs for 1202 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8731709934 -11.8739205484 -11.8739205484 Force two-norm initial, final = 0.114398 1.52728e-12 Force max component initial, final = 0.107161 1.04489e-12 Final line search alpha, max atom move = 1 1.04489e-12 Iterations, force evaluations = 1202 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3629 | 2.3629 | 2.3629 | 0.0 | 84.28 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.66 Comm | 0.090648 | 0.090648 | 0.090648 | 0.0 | 3.23 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.05 Other | | 0.3297 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 16 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 : 195728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195728 -11.881156 -11.881156 -84.125288 5.2381116 -2.5007882 -255.11319 -11.881156 0 195800 -11.882042 -11.882042 1.6422724 12.72241 3.8246006 -11.620194 -11.882042 0 195900 -11.88205 -11.88205 0.49451903 1.126466 1.809888 -1.4527969 -11.88205 0 196000 -11.882052 -11.882052 -0.015269732 0.19368003 -0.045025087 -0.19446414 -11.882052 0 196100 -11.882052 -11.882052 0.0038091958 0.015810926 0.02260302 -0.026986359 -11.882052 0 196200 -11.882052 -11.882052 -0.0024523289 5.1856648e-05 0.0012112237 -0.008620067 -11.882052 0 196300 -11.882052 -11.882052 -0.0011836517 -0.0011279412 -0.0012487854 -0.0011742285 -11.882052 0 196400 -11.882052 -11.882052 -0.00075711627 -0.0010418621 -0.0013202414 9.0754681e-05 -11.882052 0 196455 -11.882052 -11.882052 -5.8322729e-08 4.087967e-07 -2.7064352e-07 -3.1312136e-07 -11.882052 0 Loop time of 2.29587 on 1 procs for 727 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8811560089 -11.8820518396 -11.8820518396 Force two-norm initial, final = 0.122873 6.6768e-09 Force max component initial, final = 0.11483 1.20785e-09 Final line search alpha, max atom move = 0.5 6.03924e-10 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8707 | 1.8707 | 1.8707 | 0.0 | 81.48 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 1.29 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 4.74 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.04 Other | | 0.2855 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 13 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 : 196455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196455 -11.88979 -11.88979 -88.147164 -0.86911896 1.219501 -264.79187 -11.88979 0 196500 -11.890728 -11.890728 -19.124641 -7.3312003 -33.540783 -16.501939 -11.890728 0 196600 -11.890772 -11.890772 -0.81468045 -1.6426712 0.066648123 -0.86801825 -11.890772 0 196700 -11.890772 -11.890772 -0.31281501 -0.018326397 -0.66982248 -0.25029615 -11.890772 0 196800 -11.890772 -11.890772 -0.19201135 -0.42818554 -0.066384789 -0.081463715 -11.890772 0 196900 -11.890772 -11.890772 -0.0012789752 0.0026920374 0.0019950575 -0.0085240205 -11.890772 0 196953 -11.890772 -11.890772 1.6558572e-05 0.00011110652 -3.3962168e-05 -2.7468635e-05 -11.890772 0 Loop time of 1.40553 on 1 procs for 498 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8897896164 -11.8907721196 -11.8907721196 Force two-norm initial, final = 0.127695 1.1034e-07 Force max component initial, final = 0.11912 4.99483e-08 Final line search alpha, max atom move = 0.5 2.49741e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 81.60 Neigh | 0.046264 | 0.046264 | 0.046264 | 0.0 | 3.29 Comm | 0.059099 | 0.059099 | 0.059099 | 0.0 | 4.20 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.1522 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 21 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 : 196953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196953 -11.898583 -11.898583 -88.551457 -10.566418 4.812599 -259.90055 -11.898583 0 197000 -11.899516 -11.899516 -16.1718 -3.1155568 -21.61348 -23.786362 -11.899516 0 197100 -11.899547 -11.899547 0.2114633 0.47597387 0.10369786 0.054718156 -11.899547 0 197200 -11.899547 -11.899547 -0.020956855 -0.055744695 -0.0014992728 -0.0056265969 -11.899547 0 197300 -11.899547 -11.899547 -0.0067360188 -0.0069836509 -0.013340627 0.00011622185 -11.899547 0 197400 -11.899547 -11.899547 -0.00056722162 0.0004330005 -0.0010898147 -0.0010448506 -11.899547 0 197500 -11.899547 -11.899547 -6.5483683e-05 -0.00040213524 0.00043055203 -0.00022486784 -11.899547 0 197600 -11.899547 -11.899547 -0.00043832745 -0.00033647136 -0.00073591744 -0.00024259354 -11.899547 0 197602 -11.899547 -11.899547 -1.1104747e-05 -7.7732636e-05 2.4935412e-05 1.9482985e-05 -11.899547 0 Loop time of 1.5529 on 1 procs for 649 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8985834822 -11.8995468482 -11.8995468482 Force two-norm initial, final = 0.125625 8.47403e-08 Force max component initial, final = 0.116853 3.49259e-08 Final line search alpha, max atom move = 1 3.49259e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 80.29 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 1.02 Comm | 0.086365 | 0.086365 | 0.086365 | 0.0 | 5.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Other | | 0.2027 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 13 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 : 197602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197602 -11.906751 -11.906751 -82.297127 -22.827675 11.034206 -235.09791 -11.906751 0 197700 -11.907531 -11.907531 -6.6818231 -14.703461 -1.1714791 -4.1705295 -11.907531 0 197800 -11.907532 -11.907532 0.45581636 0.76805999 -0.093094694 0.69248377 -11.907532 0 197900 -11.907532 -11.907532 0.0050863993 0.05021005 -0.019265996 -0.015684856 -11.907532 0 198000 -11.907532 -11.907532 0.0052904669 0.023494208 -0.025045437 0.01742263 -11.907532 0 198100 -11.907532 -11.907532 5.7431152e-05 -8.2975472e-05 -7.8585026e-05 0.00033385395 -11.907532 0 198200 -11.907532 -11.907532 4.2757136e-06 3.6630642e-06 4.5046649e-06 4.6594117e-06 -11.907532 0 198300 -11.907532 -11.907532 2.3348323e-07 3.2345763e-07 1.0839077e-07 2.686013e-07 -11.907532 0 198321 -11.907532 -11.907532 -7.0864844e-13 -2.0495848e-08 1.2645239e-08 7.8484829e-09 -11.907532 0 Loop time of 2.09139 on 1 procs for 719 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.906751156 -11.9075323911 -11.9075323911 Force two-norm initial, final = 0.11415 2.52667e-11 Force max component initial, final = 0.105644 9.20485e-12 Final line search alpha, max atom move = 0.5 4.60243e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 81.41 Neigh | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.92 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 5.97 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.05 Other | | 0.2434 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 18 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 : 198321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198321 -11.913181 -11.913181 -62.93179 -33.188614 21.794702 -177.40146 -11.913181 0 198400 -11.913627 -11.913627 -0.42338847 -3.5496087 0.20373442 2.0757089 -11.913627 0 198500 -11.913629 -11.913629 -0.077481938 0.10676318 -0.24839507 -0.090813918 -11.913629 0 198600 -11.913629 -11.913629 -0.016163703 0.0016338798 0.052117385 -0.10224237 -11.913629 0 198700 -11.913629 -11.913629 0.021572033 0.012881381 0.031657554 0.020177164 -11.913629 0 198800 -11.913629 -11.913629 -0.00062498507 0.0013933462 -0.0038857772 0.00061747575 -11.913629 0 198900 -11.913629 -11.913629 -4.5700807e-05 0.00013431419 -0.000209669 -6.1747611e-05 -11.913629 0 199000 -11.913629 -11.913629 5.074693e-06 8.650029e-06 -1.9660694e-06 8.5401195e-06 -11.913629 0 199100 -11.913629 -11.913629 -2.2045176e-07 -4.4954141e-07 -6.4265679e-09 -2.053873e-07 -11.913629 0 199200 -11.913629 -11.913629 -2.7132772e-09 -2.2627049e-10 -4.8811864e-09 -3.0323748e-09 -11.913629 0 199256 -11.913629 -11.913629 3.9756485e-11 -3.567643e-11 -9.8856831e-11 2.5380272e-10 -11.913629 0 Loop time of 2.71222 on 1 procs for 935 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9131813737 -11.9136289968 -11.9136289968 Force two-norm initial, final = 0.0877777 1.86488e-13 Force max component initial, final = 0.0796791 1.14004e-13 Final line search alpha, max atom move = 1 1.14004e-13 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2533 | 2.2533 | 2.2533 | 0.0 | 83.08 Neigh | 0.041813 | 0.041813 | 0.041813 | 0.0 | 1.54 Comm | 0.079238 | 0.079238 | 0.079238 | 0.0 | 2.92 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.05 Other | | 0.3361 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 7 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 : 199256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199256 -11.91674 -11.91674 -35.475066 -45.007321 34.559582 -95.977458 -11.91674 0 199300 -11.916863 -11.916863 4.2166956 5.065075 5.1270097 2.4580021 -11.916863 0 199400 -11.916867 -11.916867 -0.018802531 -0.25389439 -0.43936823 0.63685503 -11.916867 0 199500 -11.916868 -11.916868 -0.15881832 0.39976412 -0.51362179 -0.3625973 -11.916868 0 199600 -11.916868 -11.916868 -0.11194069 -0.11189449 -0.0068330144 -0.21709456 -11.916868 0 199700 -11.916868 -11.916868 -0.013788176 -0.048730707 -0.030226538 0.037592718 -11.916868 0 199800 -11.916868 -11.916868 0.0026689411 0.015931868 0.011449156 -0.019374201 -11.916868 0 199900 -11.916868 -11.916868 6.6025177e-05 -0.00092703567 -0.0013901557 0.0025152669 -11.916868 0 200000 -11.916868 -11.916868 0.00016768404 0.00023660081 0.00029987266 -3.3421361e-05 -11.916868 0 200100 -11.916868 -11.916868 -1.5067862e-06 -1.4437253e-06 -9.4231432e-07 -2.134319e-06 -11.916868 0 200192 -11.916868 -11.916868 4.1391315e-09 1.7572041e-08 1.9102484e-08 -2.4257131e-08 -11.916868 0 Loop time of 1.79593 on 1 procs for 936 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 = -11.9167395666 -11.9168676357 -11.9168676357 Force two-norm initial, final = 0.0530288 2.7725e-11 Force max component initial, final = 0.043093 1.08917e-11 Final line search alpha, max atom move = 1 1.08917e-11 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072454 | 0.072454 | 0.072454 | 0.0 | 4.03 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.07 Other | | 0.2075 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 200192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200192 -11.916935 -11.916935 -1.4894149 -50.811215 46.648182 -0.30521223 -11.916935 0 200200 -11.916939 -11.916939 0.0017617186 0.0083445287 -0.00059677929 -0.0024625936 -11.916939 0 200269 -11.916939 -11.916939 -0.00024067576 -0.00014994834 -0.00059616906 2.4090131e-05 -11.916939 0 Loop time of 0.118079 on 1 procs for 77 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 = -11.9169347473 -11.9169386262 -11.9169386262 Force two-norm initial, final = 0.0309647 2.77141e-07 Force max component initial, final = 0.0228096 2.67577e-07 Final line search alpha, max atom move = 1 2.67577e-07 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099365 | 0.099365 | 0.099365 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050411 | 0.0050411 | 0.0050411 | 0.0 | 4.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.09 Other | | 0.01354 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 200269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200269 -11.91426 -11.91426 27.993801 -50.724451 52.806863 81.89899 -11.91426 0 200300 -11.914348 -11.914348 -1.1588382 -2.3782499 0.17229124 -1.2705558 -11.914348 0 200400 -11.914352 -11.914352 0.29802668 -0.27491566 0.30201229 0.8669834 -11.914352 0 200500 -11.914353 -11.914353 0.18739628 -0.095658375 0.32612063 0.33172657 -11.914353 0 200600 -11.914353 -11.914353 0.048297389 -0.027450892 0.087671077 0.084671983 -11.914353 0 200700 -11.914353 -11.914353 0.0022302595 0.020263327 0.004059721 -0.01763227 -11.914353 0 200800 -11.914353 -11.914353 0.00017198476 -0.00051587793 0.00091509289 0.00011673933 -11.914353 0 200882 -11.914353 -11.914353 5.3648612e-06 -3.4878096e-05 4.4402188e-05 6.570492e-06 -11.914353 0 Loop time of 1.29111 on 1 procs for 613 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 = -11.9142600741 -11.9143526277 -11.9143526277 Force two-norm initial, final = 0.0516826 2.57512e-08 Force max component initial, final = 0.0367648 1.99318e-08 Final line search alpha, max atom move = 1 1.99318e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 3.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.07 Other | | 0.1128 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200882 -11.909923 -11.909923 49.889575 10.254296 1.0165884 138.39784 -11.909923 0 200900 -11.910125 -11.910125 -6.4250095 10.656769 11.258694 -41.190491 -11.910125 0 201000 -11.910152 -11.910152 -0.24541973 -0.53215126 -1.3145634 1.1104555 -11.910152 0 201100 -11.910152 -11.910152 0.022682912 0.0085926939 -0.12574758 0.18520362 -11.910152 0 201200 -11.910152 -11.910152 0.011433968 0.018334074 0.028341069 -0.012373239 -11.910152 0 201256 -11.910152 -11.910152 4.3308518e-05 0.00017639147 7.9228836e-06 -5.4388798e-05 -11.910152 0 Loop time of 0.664088 on 1 procs for 374 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9099230402 -11.9101524826 -11.9101524826 Force two-norm initial, final = 0.0671647 3.7909e-07 Force max component initial, final = 0.0621359 7.92139e-08 Final line search alpha, max atom move = 0.5 3.96069e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54821 | 0.54821 | 0.54821 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051936 | 0.051936 | 0.051936 | 0.0 | 7.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.07 Other | | 0.06336 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201256 -11.905024 -11.905024 56.404735 -41.97425 48.217279 162.97118 -11.905024 0 201300 -11.905332 -11.905332 -2.0314063 -4.5712994 0.51378034 -2.0366998 -11.905332 0 201400 -11.905342 -11.905342 0.03850132 0.85178796 0.50823803 -1.244522 -11.905342 0 201500 -11.905342 -11.905342 0.0019820624 0.0058007007 -0.0011584232 0.0013039098 -11.905342 0 201600 -11.905342 -11.905342 -5.5330622e-06 4.1655681e-05 -5.3621707e-05 -4.6331603e-06 -11.905342 0 201700 -11.905342 -11.905342 3.1508632e-07 -4.9117497e-07 5.2662655e-07 9.0980737e-07 -11.905342 0 201766 -11.905342 -11.905342 -1.2353342e-08 2.2669871e-08 -1.0884271e-08 -4.8845626e-08 -11.905342 0 Loop time of 1.24726 on 1 procs for 510 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9050238471 -11.9053419103 -11.9053419103 Force two-norm initial, final = 0.0839884 4.64275e-11 Force max component initial, final = 0.0731861 2.19338e-11 Final line search alpha, max atom move = 1 2.19338e-11 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 81.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033488 | 0.033488 | 0.033488 | 0.0 | 2.68 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.1939 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201766 -11.899753 -11.899753 61.535798 -37.681757 44.881206 177.40794 -11.899753 0 201800 -11.900103 -11.900103 -27.063467 -14.346638 -37.536893 -29.306869 -11.900103 0 201900 -11.900124 -11.900124 -1.0438829 -2.1504139 -2.7447872 1.7635524 -11.900124 0 202000 -11.900125 -11.900125 0.97808792 1.5332913 1.2166603 0.1843122 -11.900125 0 202100 -11.900125 -11.900125 -0.20105127 -0.46354714 -0.037428959 -0.1021777 -11.900125 0 202200 -11.900125 -11.900125 0.0017019956 0.016967169 0.007777284 -0.019638466 -11.900125 0 202300 -11.900125 -11.900125 -2.2879719e-06 -0.00026370419 -1.8653284e-05 0.00027549356 -11.900125 0 202303 -11.900125 -11.900125 -0.00027506499 -9.5741911e-05 -0.00064243266 -8.702041e-05 -11.900125 0 Loop time of 1.27416 on 1 procs for 537 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 = -11.8997526525 -11.9001250321 -11.9001250321 Force two-norm initial, final = 0.0899218 2.98755e-07 Force max component initial, final = 0.0796916 2.88646e-07 Final line search alpha, max atom move = 1 2.88646e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036709 | 0.036709 | 0.036709 | 0.0 | 2.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.166 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 202303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202303 -11.894808 -11.894808 59.440017 -32.873629 38.970174 172.22351 -11.894808 0 202400 -11.89515 -11.89515 3.546187 3.0423087 1.6274905 5.9687618 -11.89515 0 202500 -11.895151 -11.895151 0.073716805 -0.1258199 0.14909228 0.19787803 -11.895151 0 202600 -11.895151 -11.895151 0.01366423 -0.026717454 -0.005908536 0.073618679 -11.895151 0 202700 -11.895151 -11.895151 0.0040678806 0.016706366 -0.023237183 0.018734459 -11.895151 0 202800 -11.895151 -11.895151 -0.0036556879 -0.001988072 -0.0046160104 -0.0043629812 -11.895151 0 202852 -11.895151 -11.895151 7.9251587e-06 1.672909e-05 0.00023491354 -0.00022786715 -11.895151 0 Loop time of 1.75099 on 1 procs for 549 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 = -11.8948083706 -11.8951505867 -11.8951505867 Force two-norm initial, final = 0.0864078 1.65762e-07 Force max component initial, final = 0.0773869 1.05582e-07 Final line search alpha, max atom move = 1 1.05582e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 85.72 Neigh | 0.004051 | 0.004051 | 0.004051 | 0.0 | 0.23 Comm | 0.09537 | 0.09537 | 0.09537 | 0.0 | 5.45 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.04 Other | | 0.1498 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 4 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 : 202852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202852 -11.890538 -11.890538 51.697924 -27.048638 31.566621 150.57579 -11.890538 0 202900 -11.890795 -11.890795 -0.038131422 -1.9636154 11.539718 -9.6904972 -11.890795 0 203000 -11.890801 -11.890801 -0.043742029 -0.067507194 -0.21088363 0.14716474 -11.890801 0 203085 -11.890801 -11.890801 0.0021251027 0.0016053514 0.0019768145 0.0027931421 -11.890801 0 Loop time of 0.711367 on 1 procs for 233 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8905384728 -11.8908011809 -11.8908011809 Force two-norm initial, final = 0.0751896 2.18864e-06 Force max component initial, final = 0.0676804 1.25541e-06 Final line search alpha, max atom move = 1 1.25541e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.05 Other | | 0.08783 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203085 -11.887115 -11.887115 42.501368 -20.236127 24.905688 122.83454 -11.887115 0 203100 -11.887266 -11.887266 -3.6221147 -5.9044117 -7.4538423 2.49191 -11.887266 0 203200 -11.887289 -11.887289 0.37620181 1.0163736 0.91037763 -0.79814577 -11.887289 0 203300 -11.887289 -11.887289 -0.00056249766 0.039592673 -0.025721398 -0.015558768 -11.887289 0 203400 -11.887289 -11.887289 0.0016064287 0.0028825412 -0.00093312574 0.0028698706 -11.887289 0 203500 -11.887289 -11.887289 -0.00086571009 -0.00068764007 -0.0016613899 -0.0002481003 -11.887289 0 203600 -11.887289 -11.887289 -1.6908197e-05 -1.0606842e-05 -4.5248242e-05 5.1304949e-06 -11.887289 0 203700 -11.887289 -11.887289 -9.1011192e-08 -2.9916423e-08 -3.0084792e-07 5.773077e-08 -11.887289 0 203800 -11.887289 -11.887289 1.2386271e-08 1.2239354e-08 1.3192241e-08 1.1727219e-08 -11.887289 0 203900 -11.887289 -11.887289 1.0430578e-08 6.281091e-09 2.3922426e-09 2.2618399e-08 -11.887289 0 203934 -11.887289 -11.887289 8.1700777e-09 6.8686721e-09 8.8864289e-09 8.755132e-09 -11.887289 0 Loop time of 2.69781 on 1 procs for 849 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 = -11.8871153265 -11.8872890842 -11.8872890842 Force two-norm initial, final = 0.0610423 6.46912e-12 Force max component initial, final = 0.0552264 3.99615e-12 Final line search alpha, max atom move = 1 3.99615e-12 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2909 | 2.2909 | 2.2909 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 4.19 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.05 Other | | 0.2923 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203934 -11.884625 -11.884625 31.316821 -14.805515 18.366151 90.389827 -11.884625 0 204000 -11.884718 -11.884718 -0.10980532 -0.26159651 1.5888859 -1.6567053 -11.884718 0 204100 -11.884719 -11.884719 0.30089644 -0.0078266905 0.57675277 0.33376322 -11.884719 0 204200 -11.884719 -11.884719 -0.011440997 -0.016822914 -0.0042577409 -0.013242337 -11.884719 0 204300 -11.884719 -11.884719 -0.0018706636 -0.0031928244 -0.0016531672 -0.0007659992 -11.884719 0 204400 -11.884719 -11.884719 3.3206627e-05 4.6729025e-05 0.00031833737 -0.00026544651 -11.884719 0 204500 -11.884719 -11.884719 1.0073425e-07 2.9228271e-08 1.0630869e-07 1.6666579e-07 -11.884719 0 204527 -11.884719 -11.884719 3.0311748e-07 3.0540937e-07 4.728075e-07 1.3113557e-07 -11.884719 0 Loop time of 1.37185 on 1 procs for 593 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8846251418 -11.8847192154 -11.8847192154 Force two-norm initial, final = 0.0448603 2.64737e-10 Force max component initial, final = 0.0406487 2.12656e-10 Final line search alpha, max atom move = 1 2.12656e-10 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06318 | 0.06318 | 0.06318 | 0.0 | 4.61 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.1917 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204527 -11.883104 -11.883104 18.767828 -8.9851135 10.389456 54.89914 -11.883104 0 204600 -11.883139 -11.883139 0.025344612 0.27401423 -0.12068645 -0.077293945 -11.883139 0 204700 -11.883139 -11.883139 0.012358224 0.026043469 0.032303125 -0.021271922 -11.883139 0 204800 -11.883139 -11.883139 -0.00022125227 -0.001034955 -0.00018548617 0.00055668431 -11.883139 0 204900 -11.883139 -11.883139 1.4742535e-06 1.8442396e-06 2.4545669e-06 1.2395395e-07 -11.883139 0 205000 -11.883139 -11.883139 7.645341e-08 2.7515873e-07 -1.6939967e-07 1.2360116e-07 -11.883139 0 205042 -11.883139 -11.883139 3.956395e-09 4.7820514e-09 5.0542671e-09 2.0328665e-09 -11.883139 0 Loop time of 1.39721 on 1 procs for 515 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8831038402 -11.8831394124 -11.8831394124 Force two-norm initial, final = 0.0272033 4.12517e-12 Force max component initial, final = 0.0246926 2.27354e-12 Final line search alpha, max atom move = 1 2.27354e-12 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065764 | 0.065764 | 0.065764 | 0.0 | 4.71 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1733 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 205042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205042 -11.882561 -11.882561 6.6097346 -3.9009504 3.7700509 19.960103 -11.882561 0 205100 -11.882566 -11.882566 0.053985971 0.20992079 0.11131573 -0.1592786 -11.882566 0 205200 -11.882566 -11.882566 0.016808422 -0.059778043 0.027103587 0.083099722 -11.882566 0 205300 -11.882566 -11.882566 0.0065211776 0.029452696 0.0025770186 -0.012466182 -11.882566 0 205400 -11.882566 -11.882566 3.8375322e-05 -0.0012068761 0.0032180971 -0.001896095 -11.882566 0 205454 -11.882566 -11.882566 2.3065532e-05 -4.046708e-05 -2.4175556e-05 0.00013383923 -11.882566 0 Loop time of 0.937799 on 1 procs for 412 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 = -11.8825611119 -11.8825659105 -11.8825659105 Force two-norm initial, final = 0.00993895 7.93041e-08 Force max component initial, final = 0.00897865 6.02047e-08 Final line search alpha, max atom move = 1 6.02047e-08 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81934 | 0.81934 | 0.81934 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042877 | 0.042877 | 0.042877 | 0.0 | 4.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.07488 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205454 -11.882995 -11.882995 -5.5407549 1.6061898 -2.9444059 -15.284049 -11.882995 0 205500 -11.882997 -11.882997 0.051912488 -0.24298249 0.02341988 0.37530008 -11.882997 0 205600 -11.882997 -11.882997 -0.011209113 -0.11130359 -0.083959771 0.16163602 -11.882997 0 205700 -11.882997 -11.882997 -0.007288208 -0.0039735355 -0.026289783 0.0083986944 -11.882997 0 205800 -11.882997 -11.882997 -0.0018147483 -0.0035730607 -0.00067911031 -0.0011920739 -11.882997 0 205830 -11.882997 -11.882997 3.4510694e-06 2.3426967e-06 4.8543498e-06 3.1561618e-06 -11.882997 0 Loop time of 0.896324 on 1 procs for 376 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8829946923 -11.882997287 -11.882997287 Force two-norm initial, final = 0.00746794 4.56146e-08 Force max component initial, final = 0.00687548 1.33911e-08 Final line search alpha, max atom move = 0.5 6.69553e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7526 | 0.7526 | 0.7526 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045659 | 0.045659 | 0.045659 | 0.0 | 5.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.09737 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 205830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205830 -11.884408 -11.884408 -15.638916 9.4140439 -8.9769697 -47.353822 -11.884408 0 205900 -11.884435 -11.884435 0.57570081 1.2878443 -0.35649376 0.79575194 -11.884435 0 206000 -11.884435 -11.884435 -0.064895158 0.036411969 -0.12886246 -0.10223499 -11.884435 0 206100 -11.884435 -11.884435 -0.0097703624 -0.0015166607 -0.015812984 -0.011981442 -11.884435 0 206185 -11.884435 -11.884435 4.499199e-07 9.2407072e-06 -1.6477979e-06 -6.2431496e-06 -11.884435 0 Loop time of 1.16035 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8844075688 -11.8844354066 -11.8844354066 Force two-norm initial, final = 0.0235797 2.48938e-07 Force max component initial, final = 0.0213013 5.78434e-08 Final line search alpha, max atom move = 0.5 2.89217e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94658 | 0.94658 | 0.94658 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 3.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.04 Other | | 0.1738 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206185 -11.886792 -11.886792 -25.8494 14.384566 -13.90724 -78.025527 -11.886792 0 206200 -11.88686 -11.88686 -5.87026 -10.945418 -2.9655416 -3.6998204 -11.88686 0 206300 -11.88687 -11.88687 0.10028372 0.072367598 0.17891341 0.049570137 -11.88687 0 206400 -11.88687 -11.88687 -0.15454766 -0.04804811 -0.2131841 -0.20241076 -11.88687 0 206500 -11.88687 -11.88687 0.0086449805 0.012761847 0.0067657194 0.0064073749 -11.88687 0 206540 -11.88687 -11.88687 2.1273614e-06 -1.9726529e-05 3.4574737e-06 2.2651139e-05 -11.88687 0 Loop time of 1.26789 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8867916784 -11.886869636 -11.886869636 Force two-norm initial, final = 0.0387531 3.30105e-07 Force max component initial, final = 0.0350951 8.42647e-08 Final line search alpha, max atom move = 0.5 4.21323e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99988 | 0.99988 | 0.99988 | 0.0 | 78.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076336 | 0.076336 | 0.076336 | 0.0 | 6.02 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.1908 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206540 -11.890105 -11.890105 -36.672217 18.338263 -21.283864 -107.07105 -11.890105 0 206600 -11.890253 -11.890253 0.024552944 7.8538474 -4.6489302 -3.1312584 -11.890253 0 206700 -11.890255 -11.890255 -0.055854032 0.004420025 -0.066504151 -0.10547797 -11.890255 0 206800 -11.890255 -11.890255 -0.031859992 -0.069056811 -0.012101472 -0.014421692 -11.890255 0 206900 -11.890255 -11.890255 9.678759e-05 0.0001204477 7.4557503e-05 9.5357564e-05 -11.890255 0 207000 -11.890255 -11.890255 0.00016564477 0.00026261505 0.00025333569 -1.901643e-05 -11.890255 0 207100 -11.890255 -11.890255 6.2289595e-05 0.0001650413 1.6531084e-05 5.2964015e-06 -11.890255 0 207169 -11.890255 -11.890255 -1.4350782e-05 -9.4319927e-06 -2.545618e-05 -8.1641745e-06 -11.890255 0 Loop time of 1.89519 on 1 procs for 629 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 = -11.8901045868 -11.8902547455 -11.8902547455 Force two-norm initial, final = 0.0532514 1.92552e-08 Force max component initial, final = 0.0481521 1.1446e-08 Final line search alpha, max atom move = 1 1.1446e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060878 | 0.060878 | 0.060878 | 0.0 | 3.21 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.05 Other | | 0.2117 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 207169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207169 -11.894264 -11.894264 -45.042195 22.961414 -27.295429 -130.79257 -11.894264 0 207200 -11.89448 -11.89448 10.522129 2.7588141 9.3533898 19.454182 -11.89448 0 207300 -11.894494 -11.894494 -1.5685561 -3.5910309 -1.8833224 0.76868513 -11.894494 0 207400 -11.894494 -11.894494 0.004926302 0.058457903 -0.0057913381 -0.037887659 -11.894494 0 207500 -11.894494 -11.894494 -0.01426296 -0.0037503755 -0.032579046 -0.0064594587 -11.894494 0 207600 -11.894494 -11.894494 -0.0020377376 0.0021647812 -0.0010986824 -0.0071793116 -11.894494 0 207700 -11.894494 -11.894494 -0.0016750693 -0.00095978274 -0.00178361 -0.0022818151 -11.894494 0 207718 -11.894494 -11.894494 -0.00025661426 0.0001638913 0.00028589372 -0.0012196278 -11.894494 0 Loop time of 1.92026 on 1 procs for 549 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 = -11.8942635938 -11.8944943073 -11.8944943073 Force two-norm initial, final = 0.0652775 6.09037e-07 Force max component initial, final = 0.0588072 5.48387e-07 Final line search alpha, max atom move = 1 5.48387e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6516 | 1.6516 | 1.6516 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054921 | 0.054921 | 0.054921 | 0.0 | 2.86 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.04 Other | | 0.2128 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207718 -11.899103 -11.899103 -51.811821 27.715601 -33.413839 -149.73723 -11.899103 0 207800 -11.899406 -11.899406 -1.1020238 -0.85196089 -0.73627244 -1.717838 -11.899406 0 207900 -11.899407 -11.899407 0.12056291 0.11932382 -0.047018046 0.28938297 -11.899407 0 208000 -11.899407 -11.899407 0.0096417887 0.026173045 -0.00074369264 0.0034960141 -11.899407 0 208100 -11.899407 -11.899407 0.00039540283 -0.0004647253 -0.0013240571 0.0029749909 -11.899407 0 208133 -11.899407 -11.899407 -0.00035671019 0.00027559019 -0.00018528567 -0.0011604351 -11.899407 0 Loop time of 1.46331 on 1 procs for 415 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 = -11.8991025887 -11.8994073957 -11.8994073957 Force two-norm initial, final = 0.0750107 8.0845e-07 Force max component initial, final = 0.0673068 5.21637e-07 Final line search alpha, max atom move = 1 5.21637e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046219 | 0.046219 | 0.046219 | 0.0 | 3.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.142 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208133 -11.9043 -11.9043 -54.612547 32.833572 -38.452162 -158.21905 -11.9043 0 208200 -11.904639 -11.904639 0.43505085 7.0518955 1.5913236 -7.3380666 -11.904639 0 208300 -11.904642 -11.904642 -0.22307935 -0.034614743 -0.13249731 -0.50212599 -11.904642 0 208400 -11.904642 -11.904642 0.013327334 0.020432969 0.014175663 0.0053733712 -11.904642 0 208411 -11.904642 -11.904642 0.00071779442 -0.0034028976 0.0030905217 0.0024657592 -11.904642 0 Loop time of 0.97974 on 1 procs for 278 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 = -11.9043003077 -11.904642323 -11.904642323 Force two-norm initial, final = 0.0798174 2.40076e-06 Force max component initial, final = 0.0710977 1.52844e-06 Final line search alpha, max atom move = 1 1.52844e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84013 | 0.84013 | 0.84013 | 0.0 | 85.75 Neigh | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.21 Comm | 0.03607 | 0.03607 | 0.03607 | 0.0 | 3.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.1009 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 2 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 : 208411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208411 -11.909284 -11.909284 -50.963522 37.515619 -42.049156 -148.35703 -11.909284 0 208500 -11.90959 -11.90959 -0.77862992 -4.0742572 0.52964459 1.2087229 -11.90959 0 208600 -11.909591 -11.909591 -0.36263703 0.84727894 -1.3250572 -0.61013284 -11.909591 0 208700 -11.909591 -11.909591 0.20140498 -0.31567948 0.38073548 0.53915893 -11.909591 0 208800 -11.909591 -11.909591 0.020625971 0.027291515 0.028274472 0.0063119277 -11.909591 0 208900 -11.909591 -11.909591 0.0027589768 0.019165205 0.010739419 -0.021627694 -11.909591 0 209000 -11.909591 -11.909591 -0.0083293523 -0.0030889834 -0.0059530825 -0.015945991 -11.909591 0 209059 -11.909591 -11.909591 -0.0065993904 -0.0048710368 -0.0051860618 -0.0097410726 -11.909591 0 Loop time of 2.03405 on 1 procs for 648 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092838999 -11.9095909564 -11.9095909564 Force two-norm initial, final = 0.0761509 5.63454e-06 Force max component initial, final = 0.0666453 4.37621e-06 Final line search alpha, max atom move = 1 4.37621e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7169 | 1.7169 | 1.7169 | 0.0 | 84.41 Neigh | 0.0059233 | 0.0059233 | 0.0059233 | 0.0 | 0.29 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 3.67 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.2354 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 4 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 : 209059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209059 -11.913188 -11.913188 -39.270592 40.176527 -43.795034 -114.19327 -11.913188 0 209100 -11.913364 -11.913364 -0.47101577 -2.0597008 -1.0144845 1.6611381 -11.913364 0 209200 -11.91337 -11.91337 0.3690855 0.32411071 0.75832559 0.024820191 -11.91337 0 209300 -11.91337 -11.91337 -0.0016773869 0.020490444 -0.0073149304 -0.018207674 -11.91337 0 209400 -11.91337 -11.91337 -0.0017455795 -0.0018441047 -0.0011164118 -0.002276222 -11.91337 0 209426 -11.91337 -11.91337 -7.7796545e-06 4.397269e-05 -5.2865638e-05 -1.4446016e-05 -11.91337 0 Loop time of 1.29246 on 1 procs for 367 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9131875092 -11.9133700953 -11.9133700953 Force two-norm initial, final = 0.0614344 1.63319e-07 Force max component initial, final = 0.0512835 3.21648e-08 Final line search alpha, max atom move = 0.5 1.60824e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058802 | 0.058802 | 0.058802 | 0.0 | 4.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.1342 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209426 -11.914896 -11.914896 -16.023473 42.47947 -41.29742 -49.252468 -11.914896 0 209500 -11.914932 -11.914932 -0.00096337406 -0.18313874 -0.03132716 0.21157578 -11.914932 0 209600 -11.914932 -11.914932 -0.0017348165 -0.044311513 0.22177327 -0.1826662 -11.914932 0 209700 -11.914932 -11.914932 0.00043430918 -0.005673757 0.0011379835 0.005838701 -11.914932 0 209781 -11.914932 -11.914932 -9.8672884e-08 -2.1417909e-06 6.1881523e-07 1.226957e-06 -11.914932 0 Loop time of 1.37494 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9148961747 -11.9149322751 -11.9149322751 Force two-norm initial, final = 0.035752 3.34221e-08 Force max component initial, final = 0.0221143 7.18172e-09 Final line search alpha, max atom move = 0.5 3.59086e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075178 | 0.075178 | 0.075178 | 0.0 | 5.47 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1358 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 209781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209781 -11.913451 -11.913451 16.810261 41.155309 -34.545072 43.820547 -11.913451 0 209800 -11.913475 -11.913475 -3.2201399 0.47337199 1.0949498 -11.228742 -11.913475 0 209900 -11.913478 -11.913478 0.014217502 -0.16925135 0.033727596 0.17817626 -11.913478 0 210000 -11.913478 -11.913478 2.1206051e-05 8.453973e-05 -6.1210239e-05 4.0288662e-05 -11.913478 0 210100 -11.913478 -11.913478 1.9733035e-08 2.800922e-08 1.7510221e-08 1.3679663e-08 -11.913478 0 210127 -11.913478 -11.913478 5.3783902e-10 -5.634259e-10 7.9549742e-10 1.3814455e-09 -11.913478 0 Loop time of 1.33705 on 1 procs for 346 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9134510306 -11.9134775731 -11.9134775731 Force two-norm initial, final = 0.0321502 2.25989e-12 Force max component initial, final = 0.0196738 6.20208e-13 Final line search alpha, max atom move = 1 6.20208e-13 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 79.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050156 | 0.050156 | 0.050156 | 0.0 | 3.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.2276 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210127 -11.90866 -11.90866 53.053478 35.360995 -24.476594 148.27603 -11.90866 0 210200 -11.908927 -11.908927 -5.3045667 -0.59749326 -5.4423906 -9.8738163 -11.908927 0 210300 -11.908928 -11.908928 -0.068391059 -0.39973082 -0.031199265 0.22575691 -11.908928 0 210400 -11.908928 -11.908928 -0.002995529 -0.0023036351 0.0048359172 -0.011518869 -11.908928 0 210475 -11.908928 -11.908928 -0.00096518653 -8.8819541e-05 -0.00097462823 -0.0018321118 -11.908928 0 Loop time of 1.13361 on 1 procs for 348 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9086598011 -11.9089279398 -11.9089279398 Force two-norm initial, final = 0.0744514 1.31793e-06 Force max component initial, final = 0.0665758 8.22565e-07 Final line search alpha, max atom move = 1 8.22565e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89805 | 0.89805 | 0.89805 | 0.0 | 79.22 Neigh | 0.02625 | 0.02625 | 0.02625 | 0.0 | 2.32 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 3.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.1717 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 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 : 210475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210475 -11.901356 -11.901356 83.497788 26.124766 -14.313673 238.68227 -11.901356 0 210500 -11.901955 -11.901955 -16.957468 -41.14315 -14.834169 5.1049157 -11.901955 0 210600 -11.902009 -11.902009 0.11020862 0.078195592 0.0040561507 0.24837413 -11.902009 0 210700 -11.90201 -11.90201 -0.072803814 -0.054864809 -0.016989201 -0.14655743 -11.90201 0 210800 -11.90201 -11.90201 -0.0039737144 0.022610821 0.038255241 -0.072787205 -11.90201 0 210900 -11.90201 -11.90201 0.029435783 0.0040060106 0.042453544 0.041847794 -11.90201 0 211000 -11.90201 -11.90201 0.010751808 0.027994451 0.0072668101 -0.0030058369 -11.90201 0 211100 -11.90201 -11.90201 0.0051766786 0.0036294693 0.011789327 0.00011123945 -11.90201 0 211128 -11.90201 -11.90201 0.0023995557 0.0044870377 -0.001626089 0.0043377183 -11.90201 0 Loop time of 1.55939 on 1 procs for 653 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 = -11.9013557843 -11.9020095757 -11.9020095757 Force two-norm initial, final = 0.116397 3.12591e-06 Force max component initial, final = 0.107196 2.01615e-06 Final line search alpha, max atom move = 1 2.01615e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 81.92 Neigh | 0.029652 | 0.029652 | 0.029652 | 0.0 | 1.90 Comm | 0.062511 | 0.062511 | 0.062511 | 0.0 | 4.01 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1885 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 6 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 : 211128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211128 -11.892852 -11.892852 101.08304 13.239923 -5.4978696 295.50706 -11.892852 0 211200 -11.893787 -11.893787 4.8066295 14.004866 -1.6424689 2.057491 -11.893787 0 211300 -11.893809 -11.893809 -1.0915953 -3.7535129 -1.2464169 1.7251439 -11.893809 0 211400 -11.89381 -11.89381 0.64631928 0.12430204 0.95406838 0.86058741 -11.89381 0 211500 -11.89381 -11.89381 0.0017021603 0.034499584 -0.0085472697 -0.020845833 -11.89381 0 211600 -11.89381 -11.89381 -0.041021457 -0.042297816 -0.055526893 -0.025239663 -11.89381 0 211700 -11.89381 -11.89381 0.011389646 0.012773104 0.011869253 0.009526582 -11.89381 0 211800 -11.89381 -11.89381 -0.0042142803 -0.0046736126 -0.0048135122 -0.0031557162 -11.89381 0 211900 -11.89381 -11.89381 -4.5073032e-06 -6.8217923e-05 -0.00017182989 0.0002265259 -11.89381 0 211913 -11.89381 -11.89381 9.6735705e-05 -1.6551964e-05 -0.00046801105 0.00077477013 -11.89381 0 Loop time of 2.38596 on 1 procs for 785 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8928523934 -11.8938103996 -11.8938103996 Force two-norm initial, final = 0.143135 4.13849e-07 Force max component initial, final = 0.13277 3.48071e-07 Final line search alpha, max atom move = 1 3.48071e-07 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9582 | 1.9582 | 1.9582 | 0.0 | 82.07 Neigh | 0.054334 | 0.054334 | 0.054334 | 0.0 | 2.28 Comm | 0.13823 | 0.13823 | 0.13823 | 0.0 | 5.79 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.05 Other | | 0.2336 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 9 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 : 211913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211913 -11.88424 -11.88424 106.92549 2.0043002 1.0639279 317.70823 -11.88424 0 212000 -11.885308 -11.885308 0.27034579 11.201917 -4.4780671 -5.9128124 -11.885308 0 212100 -11.885311 -11.885311 0.68810373 0.95052387 0.80341493 0.31037239 -11.885311 0 212200 -11.885311 -11.885311 0.13734138 0.11879729 0.32242147 -0.02919462 -11.885311 0 212300 -11.885311 -11.885311 0.10809583 0.088237134 0.11347255 0.12257781 -11.885311 0 212400 -11.885311 -11.885311 0.013695054 -0.017701693 0.035965513 0.022821343 -11.885311 0 212500 -11.885311 -11.885311 0.001840967 -0.0029189774 0.0050995555 0.003342323 -11.885311 0 212559 -11.885311 -11.885311 -0.0011639501 -0.0027126237 -0.0020326543 0.0012534277 -11.885311 0 Loop time of 1.63298 on 1 procs for 646 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8842395783 -11.8853114371 -11.8853114371 Force two-norm initial, final = 0.153505 1.6619e-06 Force max component initial, final = 0.142816 1.22019e-06 Final line search alpha, max atom move = 1 1.22019e-06 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042715 | 0.042715 | 0.042715 | 0.0 | 2.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.1641 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 212559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212559 -11.876159 -11.876159 103.2492 -6.1949541 3.3970511 312.54552 -11.876159 0 212600 -11.877124 -11.877124 -5.2605477 -15.633752 -1.7441045 1.5962136 -11.877124 0 212700 -11.877175 -11.877175 3.5649929 3.2319444 2.6926556 4.7703788 -11.877175 0 212800 -11.877177 -11.877177 -0.64866282 -0.93691878 0.0034261543 -1.0124958 -11.877177 0 212900 -11.877177 -11.877177 -0.088293896 -0.12964873 0.31553632 -0.45076927 -11.877177 0 213000 -11.877177 -11.877177 -0.064355342 -0.068556766 -0.099676482 -0.024832779 -11.877177 0 213100 -11.877177 -11.877177 0.019729516 0.026134317 0.020164083 0.012890148 -11.877177 0 213200 -11.877177 -11.877177 -0.0034625727 -0.0038266368 -0.0021943369 -0.0043667445 -11.877177 0 213300 -11.877177 -11.877177 -0.00013240077 0.00049015733 -9.8606882e-05 -0.00078875275 -11.877177 0 213400 -11.877177 -11.877177 1.0938229e-07 4.8101985e-08 1.3851321e-07 1.4153168e-07 -11.877177 0 213500 -11.877177 -11.877177 -6.2370611e-09 -2.5317569e-08 -1.018425e-09 7.624811e-09 -11.877177 0 213527 -11.877177 -11.877177 4.0697456e-10 -1.0224357e-10 8.2706606e-10 4.9610119e-10 -11.877177 0 Loop time of 3.13303 on 1 procs for 968 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 = -11.8761588483 -11.8771768522 -11.8771768522 Force two-norm initial, final = 0.150814 5.82523e-13 Force max component initial, final = 0.140572 3.72166e-13 Final line search alpha, max atom move = 1 3.72166e-13 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.703 | 2.703 | 2.703 | 0.0 | 86.27 Neigh | 0.043467 | 0.043467 | 0.043467 | 0.0 | 1.39 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 3.69 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.04 Other | | 0.2693 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 13 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 : 213527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213527 -11.868909 -11.868909 94.401695 -11.644359 4.8090979 290.04035 -11.868909 0 213600 -11.869779 -11.869779 -1.4083138 -3.6478026 0.79462184 -1.3717606 -11.869779 0 213700 -11.869785 -11.869785 0.15661038 0.29812134 0.70548269 -0.5337729 -11.869785 0 213800 -11.869785 -11.869785 0.16464649 -0.086595297 0.24512845 0.33540631 -11.869785 0 213900 -11.869785 -11.869785 0.0048964513 0.0044509962 0.013101946 -0.0028635887 -11.869785 0 214000 -11.869785 -11.869785 0.00038615864 0.00083962547 0.00075965579 -0.00044080533 -11.869785 0 214100 -11.869785 -11.869785 -9.3096966e-07 -1.7163494e-06 3.4466147e-06 -4.5231743e-06 -11.869785 0 214200 -11.869785 -11.869785 -4.1386825e-09 -3.7485317e-10 -2.685996e-10 -1.1772595e-08 -11.869785 0 214243 -11.869785 -11.869785 2.8738023e-12 -1.178893e-09 7.7811626e-10 4.0939815e-10 -11.869785 0 Loop time of 1.71164 on 1 procs for 716 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8689093639 -11.8697852049 -11.8697852049 Force two-norm initial, final = 0.139843 2.21786e-12 Force max component initial, final = 0.130521 5.5295e-13 Final line search alpha, max atom move = 0.5 2.76475e-13 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 84.44 Neigh | 0.0084715 | 0.0084715 | 0.0084715 | 0.0 | 0.49 Comm | 0.061584 | 0.061584 | 0.061584 | 0.0 | 3.60 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.05 Other | | 0.1953 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 7 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 : 214243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214243 -11.862635 -11.862635 84.008058 -12.53118 5.8046058 258.75075 -11.862635 0 214300 -11.863309 -11.863309 -2.3399295 -8.6991971 -12.567914 14.247323 -11.863309 0 214400 -11.863324 -11.863324 -0.063280697 0.56284216 -0.48478935 -0.2678949 -11.863324 0 214500 -11.863324 -11.863324 -0.00076932947 0.001881302 -0.0044478082 0.00025851779 -11.863324 0 214600 -11.863324 -11.863324 -1.9404174e-05 -1.9942854e-05 -2.085008e-05 -1.7419589e-05 -11.863324 0 Loop time of 1.15292 on 1 procs for 357 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8626346925 -11.8633242035 -11.8633242035 Force two-norm initial, final = 0.124602 3.40545e-08 Force max component initial, final = 0.116502 9.39176e-09 Final line search alpha, max atom move = 0.5 4.69588e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97979 | 0.97979 | 0.97979 | 0.0 | 84.98 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.04 Comm | 0.052872 | 0.052872 | 0.052872 | 0.0 | 4.59 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.05 Other | | 0.1076 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 10 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 : 214600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214600 -11.857338 -11.857338 70.118701 -15.73421 5.5155208 220.57479 -11.857338 0 214700 -11.857845 -11.857845 -1.1290677 -1.7347638 -0.58939063 -1.0630487 -11.857845 0 214800 -11.857846 -11.857846 0.084143589 -0.001254398 0.18040314 0.073282024 -11.857846 0 214900 -11.857846 -11.857846 0.0003079969 0.00054343735 -0.00029140945 0.00067196281 -11.857846 0 214955 -11.857846 -11.857846 5.4176603e-07 2.0225536e-05 2.671751e-06 -2.1271989e-05 -11.857846 0 Loop time of 1.11935 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8573384477 -11.8578460164 -11.8578460164 Force two-norm initial, final = 0.106309 3.25068e-08 Force max component initial, final = 0.0993613 9.58223e-09 Final line search alpha, max atom move = 0.5 4.79111e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98661 | 0.98661 | 0.98661 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 3.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Other | | 0.09433 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 214955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214955 -11.85299 -11.85299 56.838482 -15.267405 3.9638615 181.81899 -11.85299 0 215000 -11.853329 -11.853329 3.5620079 2.8972594 4.9819754 2.8067889 -11.853329 0 215100 -11.853341 -11.853341 -0.25299917 0.087534681 -0.4029411 -0.4435911 -11.853341 0 215200 -11.853341 -11.853341 -0.0075630409 -0.011337038 -0.0028010352 -0.0085510493 -11.853341 0 215300 -11.853341 -11.853341 -0.0009427209 -0.0014536732 -0.00062075072 -0.00075373878 -11.853341 0 215310 -11.853341 -11.853341 1.4145066e-06 -6.0077257e-05 -1.2010436e-05 7.6331213e-05 -11.853341 0 Loop time of 0.572872 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 = -11.8529904542 -11.8533409776 -11.8533409776 Force two-norm initial, final = 0.0876567 2.55079e-07 Force max component initial, final = 0.0819373 4.87912e-08 Final line search alpha, max atom move = 0.5 2.43956e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48437 | 0.48437 | 0.48437 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 4.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.08 Other | | 0.06476 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 215310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215310 -11.849562 -11.849562 44.722489 -13.178961 3.6066278 143.7398 -11.849562 0 215400 -11.849784 -11.849784 -0.55896045 -0.86384705 -0.65128127 -0.16175304 -11.849784 0 215500 -11.849784 -11.849784 -0.19665829 -0.057641733 -0.36168428 -0.17064887 -11.849784 0 215600 -11.849784 -11.849784 -0.040981001 -0.0126027 -0.031110937 -0.079229366 -11.849784 0 215700 -11.849784 -11.849784 0.0058999627 0.013083667 0.00096201485 0.0036542062 -11.849784 0 215800 -11.849784 -11.849784 3.1942418e-05 8.2116321e-05 -4.8738628e-06 1.8584795e-05 -11.849784 0 215828 -11.849784 -11.849784 1.2224959e-06 2.422859e-06 7.6274535e-07 4.8188325e-07 -11.849784 0 Loop time of 1.33016 on 1 procs for 518 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 = -11.8495623628 -11.8497841447 -11.8497841447 Force two-norm initial, final = 0.0693125 2.73875e-09 Force max component initial, final = 0.0647996 1.09259e-09 Final line search alpha, max atom move = 1 1.09259e-09 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 3.37 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.1219 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215828 -11.847016 -11.847016 33.526854 -9.9233975 3.215127 107.28883 -11.847016 0 215900 -11.84714 -11.84714 -0.30883817 -0.74132112 -0.5224305 0.33723712 -11.84714 0 216000 -11.847141 -11.847141 -0.084245995 -0.13228616 0.086700959 -0.20715279 -11.847141 0 216100 -11.847141 -11.847141 -0.0074083497 -0.0053713193 -0.019448715 0.0025949855 -11.847141 0 216196 -11.847141 -11.847141 -4.9186912e-07 -4.2898503e-06 -3.9729707e-06 6.7872136e-06 -11.847141 0 Loop time of 1.14745 on 1 procs for 368 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8470160127 -11.8471405875 -11.8471405875 Force two-norm initial, final = 0.0516953 1.03318e-07 Force max component initial, final = 0.0483807 2.27936e-08 Final line search alpha, max atom move = 0.5 1.13968e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034858 | 0.034858 | 0.034858 | 0.0 | 3.04 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.04 Other | | 0.07523 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 216196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216196 -11.84532 -11.84532 21.983265 -7.3111104 1.8844956 71.376409 -11.84532 0 216200 -11.845347 -11.845347 -82.668948 -107.32128 -108.42354 -32.262023 -11.845347 0 216300 -11.845375 -11.845375 -0.069697173 -0.24065789 -0.32084203 0.35240841 -11.845375 0 216400 -11.845376 -11.845376 -0.040141469 -0.12274828 -0.18634853 0.1886724 -11.845376 0 216500 -11.845376 -11.845376 -0.056673268 -0.23096267 -0.26581121 0.32675408 -11.845376 0 216600 -11.845376 -11.845376 -0.00013663835 -0.0028411803 0.00053873122 0.001892534 -11.845376 0 216700 -11.845376 -11.845376 -0.00024468694 -0.00024329942 -0.00023548398 -0.00025527744 -11.845376 0 216800 -11.845376 -11.845376 2.2386825e-08 4.4619506e-07 -2.2085883e-07 -1.5817575e-07 -11.845376 0 216900 -11.845376 -11.845376 -3.4604288e-09 -3.761481e-08 -1.2619499e-07 1.5342852e-07 -11.845376 0 216908 -11.845376 -11.845376 -2.2441743e-09 -3.0341715e-09 -2.7076491e-09 -9.9070244e-10 -11.845376 0 Loop time of 2.37044 on 1 procs for 712 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8453198345 -11.8453756754 -11.8453756754 Force two-norm initial, final = 0.034396 1.12787e-11 Force max component initial, final = 0.0321934 2.64521e-12 Final line search alpha, max atom move = 0.5 1.32261e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9516 | 1.9516 | 1.9516 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12148 | 0.12148 | 0.12148 | 0.0 | 5.12 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.296 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 216908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216908 -11.84445 -11.84445 11.752511 -2.3316096 0.79297375 36.79617 -11.84445 0 217000 -11.844465 -11.844465 -0.0097238074 -0.05752315 0.017027469 0.011324259 -11.844465 0 217100 -11.844465 -11.844465 -5.4523553e-05 0.00074669599 0.000190657 -0.0011009237 -11.844465 0 217200 -11.844465 -11.844465 -5.1956235e-05 -2.4853506e-05 -1.2798408e-05 -0.00011821679 -11.844465 0 217256 -11.844465 -11.844465 -2.4018863e-05 -6.6500511e-05 -2.6619921e-05 2.1063843e-05 -11.844465 0 Loop time of 1.35957 on 1 procs for 348 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 = -11.8444502838 -11.8444652502 -11.8444652502 Force two-norm initial, final = 0.0176626 3.70382e-08 Force max component initial, final = 0.0165989 3.0001e-08 Final line search alpha, max atom move = 1 3.0001e-08 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 80.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059041 | 0.059041 | 0.059041 | 0.0 | 4.34 Output | 0.0099771 | 0.0099771 | 0.0099771 | 0.0 | 0.73 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.2015 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 217256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217256 -11.844406 -11.844406 1.2106461 0.48367917 0.29311539 2.8551436 -11.844406 0 217300 -11.844406 -11.844406 -0.035139355 -0.16940784 -0.083993891 0.14798367 -11.844406 0 217400 -11.844406 -11.844406 0.00036601487 0.00047570672 0.00022045925 0.00040187863 -11.844406 0 217500 -11.844406 -11.844406 2.0045224e-06 3.7228881e-06 2.4156713e-06 -1.2499222e-07 -11.844406 0 217560 -11.844406 -11.844406 4.1888385e-08 6.7951571e-08 5.497957e-08 2.7340139e-09 -11.844406 0 Loop time of 1.20383 on 1 procs for 304 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 = -11.8444055276 -11.8444056138 -11.8444056138 Force two-norm initial, final = 0.00138319 5.24733e-11 Force max component initial, final = 0.00128806 3.06557e-11 Final line search alpha, max atom move = 1 3.06557e-11 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 2.30 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.1496 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 217560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217560 -11.845177 -11.845177 -9.4420355 2.6082018 -0.54301353 -30.391295 -11.845177 0 217600 -11.845188 -11.845188 -0.31338318 0.16938677 -0.84287552 -0.26666078 -11.845188 0 217700 -11.845188 -11.845188 -0.0019362219 -0.0016646751 -0.010100064 0.0059560736 -11.845188 0 217800 -11.845188 -11.845188 -2.145644e-05 0.00032425036 -4.1316448e-05 -0.00034730323 -11.845188 0 217900 -11.845188 -11.845188 0.00025334218 0.00020881075 0.00013301279 0.000418203 -11.845188 0 217915 -11.845188 -11.845188 1.1129838e-07 5.8497762e-06 -1.6070172e-06 -3.9088639e-06 -11.845188 0 Loop time of 1.25858 on 1 procs for 355 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8451772309 -11.845187878 -11.845187878 Force two-norm initial, final = 0.0146146 2.87604e-08 Force max component initial, final = 0.0137108 7.59782e-09 Final line search alpha, max atom move = 0.5 3.79891e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.04 Other | | 0.1286 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 217915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217915 -11.846775 -11.846775 -18.400031 6.9383403 -0.23625909 -61.902175 -11.846775 0 218000 -11.846819 -11.846819 0.93877529 -2.0636476 1.9978288 2.8821446 -11.846819 0 218100 -11.84682 -11.84682 0.20326951 0.54571151 -0.028052112 0.092149125 -11.84682 0 218200 -11.846821 -11.846821 -0.16405298 -0.099679014 -0.21649334 -0.17598659 -11.846821 0 218300 -11.846821 -11.846821 -0.13845435 -0.12648018 -0.060459439 -0.22842343 -11.846821 0 218400 -11.846821 -11.846821 0.0013167299 0.00083400072 0.0019642169 0.0011519722 -11.846821 0 218500 -11.846821 -11.846821 -0.00028079425 -0.001027004 2.9550109e-05 0.0001550712 -11.846821 0 218600 -11.846821 -11.846821 -1.7834417e-06 2.122064e-05 -1.4073752e-05 -1.2497214e-05 -11.846821 0 218700 -11.846821 -11.846821 1.1650814e-06 2.3331016e-06 8.3773229e-07 3.2441027e-07 -11.846821 0 218715 -11.846821 -11.846821 -6.0374215e-07 -9.3312896e-07 -1.5810214e-06 7.0292394e-07 -11.846821 0 Loop time of 1.93357 on 1 procs for 800 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8467750159 -11.846820515 -11.846820515 Force two-norm initial, final = 0.0298627 9.02327e-10 Force max component initial, final = 0.0279248 7.13132e-10 Final line search alpha, max atom move = 1 7.13132e-10 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 5.38 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.06 Other | | 0.2028 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68002 ave 68002 max 68002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68002 Ave neighs/atom = 586.224 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 : 218715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218715 -11.849221 -11.849221 -29.809651 7.6493461 -2.9736535 -94.104645 -11.849221 0 218800 -11.849325 -11.849325 -4.7298558 -9.9016757 -3.3650878 -0.92280374 -11.849325 0 218900 -11.849328 -11.849328 -0.31864929 -0.18391413 0.31079071 -1.0828245 -11.849328 0 219000 -11.849328 -11.849328 0.014900653 -0.02743625 0.42361454 -0.35147633 -11.849328 0 219100 -11.849328 -11.849328 -0.040783975 -0.020272567 -0.023460426 -0.078618932 -11.849328 0 219200 -11.849328 -11.849328 -0.025200427 -0.087575608 0.0078664156 0.0041079119 -11.849328 0 219300 -11.849328 -11.849328 -0.0037651949 -0.0036671844 -0.011539965 0.0039115645 -11.849328 0 219399 -11.849328 -11.849328 0.001413973 0.0023791993 -0.0009101413 0.0027728612 -11.849328 0 Loop time of 2.21618 on 1 procs for 684 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 = -11.8492214378 -11.8493278282 -11.8493278282 Force two-norm initial, final = 0.0452748 2.48625e-06 Force max component initial, final = 0.0424462 1.2507e-06 Final line search alpha, max atom move = 1 1.2507e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8783 | 1.8783 | 1.8783 | 0.0 | 84.75 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.89 Comm | 0.078257 | 0.078257 | 0.078257 | 0.0 | 3.53 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.05 Other | | 0.2385 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 6 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 : 219399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219399 -11.852547 -11.852547 -39.225258 10.378213 -3.1951204 -124.85887 -11.852547 0 219400 -11.852557 -11.852557 21.848091 30.230282 25.664818 9.6491718 -11.852557 0 219500 -11.852737 -11.852737 0.89133322 3.4890535 1.5538421 -2.3688959 -11.852737 0 219600 -11.852738 -11.852738 -0.39320705 -0.78762324 0.75852568 -1.1505236 -11.852738 0 219700 -11.852738 -11.852738 -0.24688799 0.034608867 -0.21797739 -0.55729543 -11.852738 0 219800 -11.852738 -11.852738 0.00027241057 -0.014240465 -0.025628985 0.040686682 -11.852738 0 219900 -11.852738 -11.852738 0.023890973 0.027877689 0.023602303 0.020192927 -11.852738 0 220000 -11.852738 -11.852738 0.00099450594 0.0037723492 0.002659297 -0.0034481284 -11.852738 0 220100 -11.852738 -11.852738 -0.00038748803 -0.00022517252 -0.0002882273 -0.00064906426 -11.852738 0 220112 -11.852738 -11.852738 -2.0679726e-07 -5.6927642e-06 3.8786877e-06 1.1936847e-06 -11.852738 0 Loop time of 1.3776 on 1 procs for 713 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8525470659 -11.8527383606 -11.8527383606 Force two-norm initial, final = 0.0600937 3.71838e-08 Force max component initial, final = 0.0563063 7.95553e-09 Final line search alpha, max atom move = 0.5 3.97776e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 82.11 Neigh | 0.0097384 | 0.0097384 | 0.0097384 | 0.0 | 0.71 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 3.34 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1894 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 7 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 : 220112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220112 -11.856785 -11.856785 -49.423152 11.462644 -4.5250605 -155.20704 -11.856785 0 220200 -11.857078 -11.857078 3.5594642 8.1890673 3.2104397 -0.72111451 -11.857078 0 220300 -11.857086 -11.857086 0.18492444 0.23473128 -0.28032904 0.60037108 -11.857086 0 220400 -11.857087 -11.857087 0.092105849 -0.11438247 0.20526868 0.18543133 -11.857087 0 220500 -11.857087 -11.857087 -0.043987959 -0.083165301 -0.065431546 0.01663297 -11.857087 0 220600 -11.857087 -11.857087 0.015841133 0.0053118575 0.024377834 0.017833707 -11.857087 0 220700 -11.857087 -11.857087 -0.012360363 -0.0088546506 0.0024937786 -0.030720216 -11.857087 0 220800 -11.857087 -11.857087 9.5465619e-06 0.00048306713 -0.00085390668 0.00039947924 -11.857087 0 220818 -11.857087 -11.857087 3.300623e-05 2.8935443e-05 2.3606234e-05 4.6477013e-05 -11.857087 0 Loop time of 2.32814 on 1 procs for 706 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8567850538 -11.8570865379 -11.8570865379 Force two-norm initial, final = 0.0746849 9.93715e-08 Force max component initial, final = 0.0699728 2.09534e-08 Final line search alpha, max atom move = 0.5 1.04767e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 81.34 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.83 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 4.52 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.04 Other | | 0.3088 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 17 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 : 220818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220818 -11.861974 -11.861974 -57.992363 13.018241 -4.1357886 -182.85954 -11.861974 0 220900 -11.862399 -11.862399 -0.11210673 -1.4168961 1.4051058 -0.32452988 -11.862399 0 221000 -11.862405 -11.862405 -0.1779632 -0.60980833 0.18852718 -0.11260844 -11.862405 0 221100 -11.862405 -11.862405 -0.00057820063 -0.00056523443 -0.00041991187 -0.00074945558 -11.862405 0 221200 -11.862405 -11.862405 -2.1359453e-05 -3.2232926e-05 -5.512852e-06 -2.633258e-05 -11.862405 0 221300 -11.862405 -11.862405 -8.5469242e-07 -4.4529557e-07 -2.0160286e-06 -1.0275314e-07 -11.862405 0 221398 -11.862405 -11.862405 -2.0776402e-09 -3.9337772e-09 -1.3546381e-09 -9.4450539e-10 -11.862405 0 Loop time of 1.18922 on 1 procs for 580 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8619737451 -11.8624052129 -11.8624052129 Force two-norm initial, final = 0.0880825 2.35915e-12 Force max component initial, final = 0.082411 1.77207e-12 Final line search alpha, max atom move = 1 1.77207e-12 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 85.90 Neigh | 0.017653 | 0.017653 | 0.017653 | 0.0 | 1.48 Comm | 0.048065 | 0.048065 | 0.048065 | 0.0 | 4.04 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.1011 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 13 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 : 221398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221398 -11.868123 -11.868123 -68.503078 10.716576 -5.3369591 -210.88885 -11.868123 0 221400 -11.868164 -11.868164 -50.467969 -82.004102 -76.616743 7.2169397 -11.868164 0 221500 -11.868704 -11.868704 1.0494338 1.6174618 3.1976113 -1.6667717 -11.868704 0 221600 -11.868705 -11.868705 -1.0062905 -1.1897531 0.75706377 -2.5861822 -11.868705 0 221700 -11.868706 -11.868706 0.25713175 0.44132784 0.18256462 0.14750281 -11.868706 0 221800 -11.868706 -11.868706 -0.029181828 -0.01243291 -0.037901934 -0.037210638 -11.868706 0 221900 -11.868706 -11.868706 -0.00055821556 0.00016330172 -0.00096646836 -0.00087148003 -11.868706 0 222000 -11.868706 -11.868706 -5.8737397e-05 -0.0002687893 2.9608932e-05 6.2968178e-05 -11.868706 0 222042 -11.868706 -11.868706 -1.3194277e-05 -1.789605e-05 -5.7173655e-06 -1.5969415e-05 -11.868706 0 Loop time of 1.11579 on 1 procs for 644 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 = -11.8681231536 -11.8687058406 -11.8687058406 Force two-norm initial, final = 0.101495 2.24622e-08 Force max component initial, final = 0.0950048 8.05782e-09 Final line search alpha, max atom move = 1 8.05782e-09 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90581 | 0.90581 | 0.90581 | 0.0 | 81.18 Neigh | 0.031583 | 0.031583 | 0.031583 | 0.0 | 2.83 Comm | 0.041501 | 0.041501 | 0.041501 | 0.0 | 3.72 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.136 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 28 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 : 222042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222042 -11.875207 -11.875207 -77.513309 9.0075677 -4.7469191 -236.80057 -11.875207 0 222100 -11.875933 -11.875933 1.2521835 3.2566936 -2.8322466 3.3321035 -11.875933 0 222200 -11.875947 -11.875947 -0.64967207 -0.18305748 -1.5331024 -0.23285631 -11.875947 0 222300 -11.875948 -11.875948 -0.27159684 -0.36339011 0.094769255 -0.54616966 -11.875948 0 222400 -11.875948 -11.875948 -0.28532113 -0.4950202 -0.075925083 -0.2850181 -11.875948 0 222500 -11.875948 -11.875948 -7.6028642e-05 -0.00038128468 0.00019824 -4.5041249e-05 -11.875948 0 222600 -11.875948 -11.875948 -2.3975597e-07 2.3214505e-07 -1.4337916e-06 4.8237866e-07 -11.875948 0 222700 -11.875948 -11.875948 -4.484622e-08 -5.6920655e-08 -1.444693e-08 -6.3171075e-08 -11.875948 0 222800 -11.875948 -11.875948 -7.9929359e-10 -3.3029007e-09 4.8194433e-10 4.2307565e-10 -11.875948 0 222802 -11.875948 -11.875948 5.7061221e-11 7.1293278e-10 -1.490747e-10 -3.9267442e-10 -11.875948 0 Loop time of 2.32579 on 1 procs for 760 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8752073051 -11.8759476518 -11.8759476518 Force two-norm initial, final = 0.113855 4.59833e-13 Force max component initial, final = 0.106628 3.20827e-13 Final line search alpha, max atom move = 1 3.20827e-13 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9084 | 1.9084 | 1.9084 | 0.0 | 82.05 Neigh | 0.015136 | 0.015136 | 0.015136 | 0.0 | 0.65 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 4.36 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.04 Other | | 0.2994 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 222802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222802 -11.883109 -11.883109 -82.672011 5.6862001 -2.9391664 -250.76307 -11.883109 0 222900 -11.883968 -11.883968 2.21179 4.3052834 1.930874 0.39921246 -11.883968 0 223000 -11.883971 -11.883971 -0.47080154 -0.5635795 -0.27521852 -0.57360658 -11.883971 0 223100 -11.883971 -11.883971 -0.025438497 -0.036324538 -0.014239837 -0.025751117 -11.883971 0 223168 -11.883971 -11.883971 4.9516782e-05 1.2718901e-05 9.7961235e-05 3.7870208e-05 -11.883971 0 Loop time of 1.2093 on 1 procs for 366 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8831085956 -11.8839709752 -11.8839709752 Force two-norm initial, final = 0.120824 5.88289e-07 Force max component initial, final = 0.112856 1.90698e-07 Final line search alpha, max atom move = 0.5 9.53489e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98514 | 0.98514 | 0.98514 | 0.0 | 81.46 Neigh | 0.032034 | 0.032034 | 0.032034 | 0.0 | 2.65 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 2.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.04 Other | | 0.1668 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 13 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 : 223168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223168 -11.891506 -11.891506 -86.127483 0.11332708 -1.7754471 -256.72033 -11.891506 0 223200 -11.892351 -11.892351 -5.2190909 7.0636029 -13.259183 -9.4616921 -11.892351 0 223300 -11.892428 -11.892428 0.26271093 0.34724331 -0.28440115 0.72529063 -11.892428 0 223400 -11.892428 -11.892428 0.0004602308 0.003920444 0.001817827 -0.0043575787 -11.892428 0 223500 -11.892428 -11.892428 -5.1962793e-05 0.00020080332 -0.00046188791 0.00010519622 -11.892428 0 223523 -11.892428 -11.892428 -3.7741864e-06 -7.74113e-06 1.3154923e-05 -1.6736352e-05 -11.892428 0 Loop time of 1.21831 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8915060696 -11.8924284724 -11.8924284724 Force two-norm initial, final = 0.123833 2.67643e-08 Force max component initial, final = 0.115474 7.5286e-09 Final line search alpha, max atom move = 0.5 3.7643e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99368 | 0.99368 | 0.99368 | 0.0 | 81.56 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 4.23 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 3.10 Output | 0.012306 | 0.012306 | 0.012306 | 0.0 | 1.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.04 Other | | 0.1225 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 14 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 : 223523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223523 -11.899846 -11.899846 -84.212329 -9.2095075 3.0458982 -246.47338 -11.899846 0 223600 -11.9007 -11.9007 4.6843324 7.4558912 4.6422102 1.9548959 -11.9007 0 223700 -11.900703 -11.900703 0.059331542 -0.12278271 -0.17036663 0.47114397 -11.900703 0 223800 -11.900704 -11.900704 0.18561117 0.22913377 0.27045674 0.057242989 -11.900704 0 223900 -11.900704 -11.900704 0.0013009111 0.0030761716 0.0024590728 -0.0016325109 -11.900704 0 224000 -11.900704 -11.900704 -7.181218e-05 -0.00019909227 -9.1739081e-05 7.5394806e-05 -11.900704 0 224100 -11.900704 -11.900704 3.3825394e-07 1.1096471e-06 1.2073231e-06 -1.3022084e-06 -11.900704 0 224102 -11.900704 -11.900704 1.5335795e-06 5.1274895e-07 5.116409e-07 3.5763487e-06 -11.900704 0 Loop time of 1.93311 on 1 procs for 579 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 = -11.8998455925 -11.9007036179 -11.9007036179 Force two-norm initial, final = 0.119096 1.77806e-09 Force max component initial, final = 0.110804 1.60792e-09 Final line search alpha, max atom move = 1 1.60792e-09 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 77.45 Neigh | 0.01787 | 0.01787 | 0.01787 | 0.0 | 0.92 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 6.13 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0086968 | 0.0086968 | 0.0086968 | 0.0 | 0.45 Other | | 0.2907 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 13 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 : 224102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224102 -11.907233 -11.907233 -74.556687 -20.439808 9.412347 -212.6426 -11.907233 0 224200 -11.907865 -11.907865 0.47465555 0.20068926 0.32570824 0.89756914 -11.907865 0 224300 -11.907866 -11.907866 0.027539248 -0.10593833 0.10523198 0.083324092 -11.907866 0 224400 -11.907866 -11.907866 0.00092426873 -0.0012543473 0.00067811266 0.0033490408 -11.907866 0 224500 -11.907866 -11.907866 0.00079584279 0.00098768523 0.00065902614 0.00074081698 -11.907866 0 224600 -11.907866 -11.907866 2.7987305e-06 2.3216845e-06 8.83589e-06 -2.761383e-06 -11.907866 0 224700 -11.907866 -11.907866 2.2283523e-08 3.1530014e-08 2.1548262e-08 1.3772292e-08 -11.907866 0 224800 -11.907866 -11.907866 4.3666186e-09 1.5452218e-09 3.2869834e-09 8.2676506e-09 -11.907866 0 224809 -11.907866 -11.907866 -2.8891812e-10 -3.7423423e-10 -6.3312766e-10 1.4060752e-10 -11.907866 0 Loop time of 2.39472 on 1 procs for 707 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 = -11.9072331759 -11.9078658739 -11.9078658739 Force two-norm initial, final = 0.103236 4.71605e-13 Force max component initial, final = 0.0955468 2.84359e-13 Final line search alpha, max atom move = 1 2.84359e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9417 | 1.9417 | 1.9417 | 0.0 | 81.08 Neigh | 0.049891 | 0.049891 | 0.049891 | 0.0 | 2.08 Comm | 0.079714 | 0.079714 | 0.079714 | 0.0 | 3.33 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.04 Other | | 0.3222 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 Neighbor list builds = 13 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 : 224809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224809 -11.912517 -11.912517 -51.413942 -29.363243 20.718485 -145.59707 -11.912517 0 224900 -11.912815 -11.912815 -0.053770795 0.1556995 -0.072079678 -0.2449322 -11.912815 0 225000 -11.912815 -11.912815 -0.093132066 -0.82120224 0.16391599 0.37789005 -11.912815 0 225100 -11.912815 -11.912815 -0.020351118 -0.038933513 -0.068179156 0.046059316 -11.912815 0 225184 -11.912815 -11.912815 -3.5178489e-05 1.0984485e-05 5.8895428e-05 -0.00017541538 -11.912815 0 Loop time of 1.26484 on 1 procs for 375 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9125170225 -11.9128150792 -11.9128150792 Force two-norm initial, final = 0.0723819 6.0739e-07 Force max component initial, final = 0.0653933 1.20788e-07 Final line search alpha, max atom move = 0.5 6.0394e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99626 | 0.99626 | 0.99626 | 0.0 | 78.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 8.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.1627 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 225184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225184 -11.914699 -11.914699 -21.381123 -39.867651 32.840286 -57.116005 -11.914699 0 225200 -11.914739 -11.914739 9.8583617 25.929213 -2.1403544 5.7862263 -11.914739 0 225300 -11.914745 -11.914745 0.012293107 0.14009013 -0.022208718 -0.081002087 -11.914745 0 225400 -11.914745 -11.914745 1.443402e-05 7.3748736e-05 0.00015608517 -0.00018653185 -11.914745 0 225500 -11.914745 -11.914745 8.0600314e-08 -8.1434845e-07 2.5890147e-06 -1.5328653e-06 -11.914745 0 225600 -11.914745 -11.914745 -1.4680423e-09 3.2250086e-10 -2.6881726e-09 -2.0384551e-09 -11.914745 0 225686 -11.914745 -11.914745 3.1134453e-10 5.0954523e-10 5.4676328e-10 -1.2227493e-10 -11.914745 0 Loop time of 1.64749 on 1 procs for 502 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 = -11.914698864 -11.9147447504 -11.9147447504 Force two-norm initial, final = 0.0361328 5.7457e-13 Force max component initial, final = 0.0256458 2.45446e-13 Final line search alpha, max atom move = 1 2.45446e-13 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4321 | 1.4321 | 1.4321 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074968 | 0.074968 | 0.074968 | 0.0 | 4.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.04 Other | | 0.1395 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 225686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225686 -11.913583 -11.913583 11.907446 -43.79313 41.76321 37.752259 -11.913583 0 225700 -11.913602 -11.913602 -2.9762588 -11.788848 -4.0404764 6.9005483 -11.913602 0 225800 -11.913605 -11.913605 -0.0090788283 0.19346499 0.22405385 -0.44475532 -11.913605 0 225900 -11.913605 -11.913605 0.024772067 0.073607813 0.034184363 -0.033475975 -11.913605 0 225992 -11.913605 -11.913605 -0.0011670465 0.00036496433 -0.0023870104 -0.0014790934 -11.913605 0 Loop time of 1.10953 on 1 procs for 306 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9135832396 -11.9136048165 -11.9136048165 Force two-norm initial, final = 0.0327613 1.30463e-06 Force max component initial, final = 0.0196615 1.07159e-06 Final line search alpha, max atom move = 1 1.07159e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91577 | 0.91577 | 0.91577 | 0.0 | 82.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.37 Output | 0.016544 | 0.016544 | 0.016544 | 0.0 | 1.49 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.04 Other | | 0.1505 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 225992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225992 -11.90994 -11.90994 38.590499 -46.394762 47.781809 114.38445 -11.90994 0 226000 -11.910059 -11.910059 15.117601 31.415565 -2.3021501 16.23939 -11.910059 0 226100 -11.910107 -11.910107 0.38865526 -0.16700848 0.18867203 1.1443022 -11.910107 0 226200 -11.910107 -11.910107 0.012829487 -0.11586072 0.027686358 0.12666282 -11.910107 0 226300 -11.910107 -11.910107 -0.010211577 -0.042692375 -0.013889644 0.025947289 -11.910107 0 226400 -11.910107 -11.910107 0.0018131298 0.0036464414 0.0018484629 -5.5515058e-05 -11.910107 0 226500 -11.910107 -11.910107 -0.00016572899 -0.00030681036 0.00053032449 -0.00072070112 -11.910107 0 226564 -11.910107 -11.910107 -9.4430191e-06 -1.1152017e-05 -1.7904217e-05 7.2717717e-07 -11.910107 0 Loop time of 1.97773 on 1 procs for 572 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 = -11.909940309 -11.9101073132 -11.9101073132 Force two-norm initial, final = 0.0630781 1.46776e-08 Force max component initial, final = 0.0513575 8.03919e-09 Final line search alpha, max atom move = 1 8.03919e-09 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056798 | 0.056798 | 0.056798 | 0.0 | 2.87 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Other | | 0.2664 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226564 -11.905554 -11.905554 50.581089 10.521784 -0.97673852 142.19822 -11.905554 0 226600 -11.905787 -11.905787 5.431413 2.2120791 4.687208 9.3949519 -11.905787 0 226700 -11.905798 -11.905798 -0.12998179 -0.057334971 -0.10319172 -0.22941866 -11.905798 0 226800 -11.905798 -11.905798 -0.010764245 -0.017496486 -0.017474672 0.0026784238 -11.905798 0 226900 -11.905798 -11.905798 -0.00098700347 -0.00020054125 -0.0018083292 -0.00095213995 -11.905798 0 227000 -11.905798 -11.905798 0.00058936487 0.0010035577 0.00089384984 -0.00012931296 -11.905798 0 227100 -11.905798 -11.905798 3.5219247e-05 2.1980578e-05 9.9162222e-05 -1.5485059e-05 -11.905798 0 227200 -11.905798 -11.905798 4.9819449e-07 -1.4972382e-07 3.2752525e-07 1.316782e-06 -11.905798 0 227300 -11.905798 -11.905798 1.9664129e-08 2.2649971e-08 4.605359e-08 -9.7111727e-09 -11.905798 0 227400 -11.905798 -11.905798 1.8293713e-09 7.3791866e-12 1.3664103e-09 4.1143243e-09 -11.905798 0 227420 -11.905798 -11.905798 -1.0232594e-09 -2.0474286e-09 -2.3506228e-11 -9.9884336e-10 -11.905798 0 Loop time of 2.47589 on 1 procs for 856 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055535747 -11.9057976958 -11.9057976958 Force two-norm initial, final = 0.0690879 1.05254e-12 Force max component initial, final = 0.0638576 9.1969e-13 Final line search alpha, max atom move = 1 9.1969e-13 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.101 | 2.101 | 2.101 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08982 | 0.08982 | 0.08982 | 0.0 | 3.63 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.05 Other | | 0.2836 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227420 -11.900107 -11.900107 63.067545 -36.656794 42.531693 183.32774 -11.900107 0 227500 -11.900497 -11.900497 -1.0798515 1.2332483 2.1556286 -6.6284314 -11.900497 0 227600 -11.900498 -11.900498 -0.009871636 0.023758159 -0.052164043 -0.0012090243 -11.900498 0 227700 -11.900498 -11.900498 -0.00027129158 0.0024369614 -0.0012907417 -0.0019600944 -11.900498 0 227800 -11.900498 -11.900498 -6.9597101e-05 -7.5278882e-05 -6.3442048e-05 -7.0070372e-05 -11.900498 0 227900 -11.900498 -11.900498 -2.7363203e-06 -3.4120253e-05 -4.6262419e-05 7.2173711e-05 -11.900498 0 227948 -11.900498 -11.900498 2.1102541e-05 -1.0277504e-05 -2.3281672e-05 9.68668e-05 -11.900498 0 Loop time of 0.998901 on 1 procs for 528 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.900107403 -11.9004981545 -11.9004981545 Force two-norm initial, final = 0.0922385 4.83785e-08 Force max component initial, final = 0.0823487 4.35086e-08 Final line search alpha, max atom move = 1 4.35086e-08 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81778 | 0.81778 | 0.81778 | 0.0 | 81.87 Neigh | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.20 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 4.65 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.1317 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 2 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 : 227948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227948 -11.894621 -11.894621 65.638202 -33.650355 38.840264 191.7247 -11.894621 0 228000 -11.895027 -11.895027 -2.017966 2.0427 -8.1615351 0.064937206 -11.895027 0 228100 -11.895039 -11.895039 -0.22175968 0.84779013 -1.5590397 0.045970489 -11.895039 0 228200 -11.89504 -11.89504 0.92797365 0.7182112 0.53010143 1.5356083 -11.89504 0 228300 -11.89504 -11.89504 -0.15027167 -0.30209963 -0.030866634 -0.11784876 -11.89504 0 228400 -11.89504 -11.89504 0.011874237 0.011352426 0.01724798 0.007022304 -11.89504 0 228500 -11.89504 -11.89504 3.645093e-05 2.5657106e-05 0.0001174861 -3.3790417e-05 -11.89504 0 228600 -11.89504 -11.89504 1.1988034e-07 7.3331107e-08 2.9502771e-07 -8.7177872e-09 -11.89504 0 228700 -11.89504 -11.89504 4.503752e-11 -1.4727853e-09 8.9568584e-11 1.5183293e-09 -11.89504 0 228788 -11.89504 -11.89504 2.0571998e-10 1.402281e-10 -2.732611e-10 7.5019294e-10 -11.89504 0 Loop time of 2.03863 on 1 procs for 840 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 = -11.8946212384 -11.8950397245 -11.8950397245 Force two-norm initial, final = 0.0955287 4.27508e-13 Force max component initial, final = 0.0861476 3.37066e-13 Final line search alpha, max atom move = 1 3.37066e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7324 | 1.7324 | 1.7324 | 0.0 | 84.98 Neigh | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.10 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 3.76 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.05 Other | | 0.2264 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 2 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 : 228788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228788 -11.889618 -11.889618 60.89018 -29.81075 33.66595 178.81534 -11.889618 0 228800 -11.889911 -11.889911 4.720268 -14.219875 14.868794 13.511885 -11.889911 0 228900 -11.88998 -11.88998 -0.52309743 0.11934482 -2.7871401 1.098503 -11.88998 0 229000 -11.88998 -11.88998 -0.31683433 -0.69378367 -0.3346547 0.077935383 -11.88998 0 229100 -11.88998 -11.88998 -0.13356755 -0.34321082 0.021183665 -0.078675484 -11.88998 0 229200 -11.88998 -11.88998 -0.0012867764 -0.0043862066 -0.0050698503 0.0055957278 -11.88998 0 229217 -11.88998 -11.88998 -0.004927586 -0.0048501151 -0.0050268464 -0.0049057965 -11.88998 0 Loop time of 0.801698 on 1 procs for 429 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.889617558 -11.8899802184 -11.8899802184 Force two-norm initial, final = 0.0887535 4.02373e-06 Force max component initial, final = 0.0803743 2.26008e-06 Final line search alpha, max atom move = 1 2.26008e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67631 | 0.67631 | 0.67631 | 0.0 | 84.36 Neigh | 0.0048342 | 0.0048342 | 0.0048342 | 0.0 | 0.60 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 3.22 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.09402 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 4 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 : 229217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229217 -11.885354 -11.885354 52.697327 -24.202642 27.574183 154.72044 -11.885354 0 229300 -11.885625 -11.885625 -0.087723693 4.1713854 -5.291729 0.85717257 -11.885625 0 229400 -11.885625 -11.885625 -0.20927564 -0.8035556 -0.30915744 0.48488613 -11.885625 0 229500 -11.885626 -11.885626 -0.32846287 -0.57752328 -0.15240813 -0.25545722 -11.885626 0 229600 -11.885626 -11.885626 0.071088657 -0.065274333 0.18981966 0.088720639 -11.885626 0 229700 -11.885626 -11.885626 0.0011521808 -0.00017018125 0.00098912754 0.002637596 -11.885626 0 229800 -11.885626 -11.885626 0.00049050148 0.00056140952 -0.00039831938 0.0013084143 -11.885626 0 229900 -11.885626 -11.885626 0.00019798114 0.00052218405 6.1533655e-05 1.0225734e-05 -11.885626 0 229923 -11.885626 -11.885626 4.9823923e-07 -3.2437331e-05 2.4292908e-05 9.6391398e-06 -11.885626 0 Loop time of 2.10695 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8853544667 -11.8856255985 -11.8856255985 Force two-norm initial, final = 0.0765079 9.75261e-08 Force max component initial, final = 0.0695663 1.7964e-08 Final line search alpha, max atom move = 0.5 8.98198e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12994 | 0.12994 | 0.12994 | 0.0 | 6.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.04 Other | | 0.2062 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229923 -11.881969 -11.881969 41.89668 -18.554044 21.140513 123.10357 -11.881969 0 230000 -11.882144 -11.882144 -1.0308684 1.0223722 -3.1861468 -0.92883071 -11.882144 0 230100 -11.882144 -11.882144 0.063878657 0.32717949 -0.0042896382 -0.13125388 -11.882144 0 230200 -11.882144 -11.882144 0.0040722314 0.0029047443 0.034873136 -0.025561186 -11.882144 0 230300 -11.882144 -11.882144 -0.004264486 -0.0067395114 -0.009462778 0.0034088314 -11.882144 0 230312 -11.882144 -11.882144 -0.00075910432 -0.003866183 0.0017217523 -0.00013288216 -11.882144 0 Loop time of 1.18653 on 1 procs for 389 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 = -11.8819689175 -11.8821439905 -11.8821439905 Force two-norm initial, final = 0.0607739 2.76003e-06 Force max component initial, final = 0.0553663 1.73931e-06 Final line search alpha, max atom move = 1 1.73931e-06 Iterations, force evaluations = 389 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 1.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.04 Other | | 0.1309 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230312 -11.87952 -11.87952 29.256976 -14.398711 14.449181 87.720457 -11.87952 0 230400 -11.879611 -11.879611 -0.032046633 -0.3731667 0.78721842 -0.51019162 -11.879611 0 230500 -11.879611 -11.879611 0.0068852835 0.033985685 -0.02020631 0.0068764757 -11.879611 0 230600 -11.879611 -11.879611 0.00012140063 -0.0016792741 0.0016407138 0.00040276225 -11.879611 0 230668 -11.879611 -11.879611 -6.6460316e-07 -7.4218957e-07 -6.5503437e-07 -5.9658554e-07 -11.879611 0 Loop time of 1.05758 on 1 procs for 356 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8795195498 -11.8796113601 -11.8796113601 Force two-norm initial, final = 0.0434103 3.54949e-08 Force max component initial, final = 0.0394619 9.13812e-09 Final line search alpha, max atom move = 0.5 4.56906e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85548 | 0.85548 | 0.85548 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051772 | 0.051772 | 0.051772 | 0.0 | 4.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.1498 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230668 -11.87803 -11.87803 18.446885 -7.8604464 9.1905484 54.010553 -11.87803 0 230700 -11.878064 -11.878064 -0.64382421 -2.463653 3.3757287 -2.8435484 -11.878064 0 230800 -11.878065 -11.878065 0.1311054 0.52621919 0.10475565 -0.23765863 -11.878065 0 230900 -11.878065 -11.878065 -0.0036045623 -0.0099019831 -0.0012337144 0.00032201069 -11.878065 0 231000 -11.878065 -11.878065 0.00095682462 0.0016419426 0.002019086 -0.00079055476 -11.878065 0 231024 -11.878065 -11.878065 7.4375091e-07 2.783944e-06 -2.9152682e-08 -5.2353857e-07 -11.878065 0 Loop time of 0.777267 on 1 procs for 356 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.878030421 -11.8780652739 -11.8780652739 Force two-norm initial, final = 0.0266553 1.11358e-07 Force max component initial, final = 0.0243013 3.03676e-08 Final line search alpha, max atom move = 0.5 1.51838e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68767 | 0.68767 | 0.68767 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.94 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.06 Other | | 0.06612 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231024 -11.877506 -11.877506 6.4089558 -3.6027222 3.1509971 19.678593 -11.877506 0 231100 -11.877511 -11.877511 -0.030067274 -0.10094105 -0.11643927 0.1271785 -11.877511 0 231200 -11.877511 -11.877511 -0.00052831125 -0.00033701623 -0.0002378733 -0.0010100442 -11.877511 0 231230 -11.877511 -11.877511 -1.5866723e-05 -5.4283449e-05 -9.1967823e-06 1.5880062e-05 -11.877511 0 Loop time of 0.656355 on 1 procs for 206 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 = -11.8775062586 -11.8775108696 -11.8775108696 Force two-norm initial, final = 0.00973121 1.24511e-07 Force max component initial, final = 0.00885505 2.44278e-08 Final line search alpha, max atom move = 1 2.44278e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55179 | 0.55179 | 0.55179 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 4.30 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Other | | 0.07606 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231230 -11.877943 -11.877943 -5.3823344 2.0614538 -2.5841972 -15.62426 -11.877943 0 231300 -11.877945 -11.877945 -0.10200642 -0.024296006 -0.18721963 -0.094503637 -11.877945 0 231400 -11.877945 -11.877945 -0.033913524 -0.060244365 0.00040905491 -0.04190526 -11.877945 0 231500 -11.877945 -11.877945 -6.6308656e-05 -8.3716086e-06 -0.00015133168 -3.9222681e-05 -11.877945 0 231585 -11.877945 -11.877945 1.8434207e-10 1.0285088e-08 -9.8865774e-10 -8.743404e-09 -11.877945 0 Loop time of 0.892622 on 1 procs for 355 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.877942527 -11.8779452173 -11.8779452173 Force two-norm initial, final = 0.00761924 4.72445e-10 Force max component initial, final = 0.00703093 9.18573e-11 Final line search alpha, max atom move = 0.5 4.59286e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7684 | 0.7684 | 0.7684 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06466 | 0.06466 | 0.06466 | 0.0 | 7.24 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.04 Other | | 0.05907 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 231585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231585 -11.879343 -11.879343 -14.925311 8.4423688 -7.4773344 -45.740969 -11.879343 0 231600 -11.879368 -11.879368 1.4660276 3.254111 0.98145065 0.16252105 -11.879368 0 231700 -11.879371 -11.879371 -0.697061 -0.57904355 -0.424599 -1.0875405 -11.879371 0 231800 -11.879371 -11.879371 0.050899437 0.057464512 0.050261219 0.044972581 -11.879371 0 231900 -11.879371 -11.879371 -0.015318284 -0.014720714 -0.013432554 -0.017801584 -11.879371 0 232000 -11.879371 -11.879371 0.0037518615 0.0071781298 0.0069681813 -0.0028907268 -11.879371 0 232100 -11.879371 -11.879371 -0.0012777047 -0.0025644094 -0.0021906275 0.00092192286 -11.879371 0 232200 -11.879371 -11.879371 7.7436108e-05 0.00013308332 0.00011146937 -1.2244372e-05 -11.879371 0 232300 -11.879371 -11.879371 8.7352689e-07 1.0157335e-06 5.9529499e-07 1.0095522e-06 -11.879371 0 232400 -11.879371 -11.879371 1.7393413e-07 3.8797746e-07 8.6619838e-08 4.7205077e-08 -11.879371 0 232500 -11.879371 -11.879371 -6.4303667e-10 -7.1771581e-10 -6.1318236e-10 -5.9821186e-10 -11.879371 0 232513 -11.879371 -11.879371 -6.9140374e-10 -5.4688651e-10 -1.0727703e-09 -4.5455445e-10 -11.879371 0 Loop time of 2.53255 on 1 procs for 928 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8793433035 -11.8793710029 -11.8793710029 Force two-norm initial, final = 0.0227449 6.12851e-13 Force max component initial, final = 0.0205828 4.82691e-13 Final line search alpha, max atom move = 1 4.82691e-13 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0983 | 2.0983 | 2.0983 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 3.36 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.05 Other | | 0.3477 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 232513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232513 -11.881702 -11.881702 -25.277201 13.104303 -11.992859 -76.943047 -11.881702 0 232600 -11.88178 -11.88178 -0.32860376 -0.31293554 1.7750595 -2.4479353 -11.88178 0 232700 -11.881781 -11.881781 -0.055409239 -0.08993152 0.0090854825 -0.08538168 -11.881781 0 232800 -11.881781 -11.881781 -0.010127207 -0.05234731 -0.0092735888 0.031239276 -11.881781 0 232900 -11.881781 -11.881781 -6.8063888e-05 -0.0002153471 1.8937843e-05 -7.7824043e-06 -11.881781 0 232908 -11.881781 -11.881781 -2.3183583e-06 -2.6163041e-05 0.00015708664 -0.00013787868 -11.881781 0 Loop time of 1.33657 on 1 procs for 395 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8817022707 -11.8817805773 -11.8817805773 Force two-norm initial, final = 0.0380994 1.58016e-07 Force max component initial, final = 0.03462 7.067e-08 Final line search alpha, max atom move = 1 7.067e-08 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042257 | 0.042257 | 0.042257 | 0.0 | 3.16 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.04 Other | | 0.1325 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232908 -11.884996 -11.884996 -35.979096 17.217722 -16.766244 -108.38877 -11.884996 0 233000 -11.885147 -11.885147 0.041920478 -0.15162127 -0.83004718 1.1074299 -11.885147 0 233100 -11.885147 -11.885147 -0.3606653 -0.2385578 -0.32536048 -0.51807764 -11.885147 0 233200 -11.885147 -11.885147 0.12175465 0.24585319 0.30537974 -0.18596897 -11.885147 0 233300 -11.885147 -11.885147 0.0078523427 0.0015696443 -0.00057480167 0.022562185 -11.885147 0 233400 -11.885147 -11.885147 -0.0022219828 -0.0038223223 -0.0018011009 -0.0010425251 -11.885147 0 233500 -11.885147 -11.885147 -8.0144237e-05 -0.00024526718 -0.00083434925 0.00083918372 -11.885147 0 233600 -11.885147 -11.885147 2.0079179e-06 2.6952102e-06 -2.8532408e-06 6.1817843e-06 -11.885147 0 233621 -11.885147 -11.885147 -1.7128561e-09 -3.8692528e-09 6.1015392e-08 -6.2284708e-08 -11.885147 0 Loop time of 2.39781 on 1 procs for 713 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8849955753 -11.8851469145 -11.8851469145 Force two-norm initial, final = 0.0534203 1.16336e-09 Force max component initial, final = 0.048761 2.34739e-10 Final line search alpha, max atom move = 0.5 1.17369e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0588 | 2.0588 | 2.0588 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071958 | 0.071958 | 0.071958 | 0.0 | 3.00 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.04 Other | | 0.266 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233621 -11.889159 -11.889159 -46.160507 20.648114 -23.589049 -135.54059 -11.889159 0 233700 -11.889397 -11.889397 -2.6067482 -3.4324375 -1.6015963 -2.7862109 -11.889397 0 233800 -11.889398 -11.889398 0.33875014 0.024251927 1.0032206 -0.011222071 -11.889398 0 233900 -11.889398 -11.889398 -0.25281612 -0.45924731 -0.11707576 -0.1821253 -11.889398 0 234000 -11.889398 -11.889398 -0.11411051 -0.026147096 -0.22236497 -0.093819447 -11.889398 0 234100 -11.889398 -11.889398 -0.0064663269 0.0031901438 -0.01871796 -0.0038711643 -11.889398 0 234200 -11.889398 -11.889398 -0.0003603915 -0.000230776 -0.00053881262 -0.00031158588 -11.889398 0 234300 -11.889398 -11.889398 -3.3859561e-05 -4.4976289e-05 -2.6306674e-05 -3.0295721e-05 -11.889398 0 234360 -11.889398 -11.889398 -1.6577007e-07 2.0649457e-05 1.0523216e-05 -3.1669984e-05 -11.889398 0 Loop time of 1.55768 on 1 procs for 739 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8891590658 -11.8893978754 -11.8893978754 Force two-norm initial, final = 0.0668849 1.77534e-08 Force max component initial, final = 0.0609625 1.42447e-08 Final line search alpha, max atom move = 1 1.42447e-08 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045406 | 0.045406 | 0.045406 | 0.0 | 2.91 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.1913 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 234360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234360 -11.894063 -11.894063 -52.966199 25.287225 -28.478354 -155.70747 -11.894063 0 234400 -11.89437 -11.89437 1.9278861 7.9956204 -10.451857 8.2398951 -11.89437 0 234500 -11.894385 -11.894385 -0.0032372916 0.04810511 -0.11764057 0.05982359 -11.894385 0 234600 -11.894385 -11.894385 -0.012105472 -0.017969317 -0.024498911 0.0061518134 -11.894385 0 234700 -11.894385 -11.894385 -0.00036876863 -0.00067379778 0.001711694 -0.0021442021 -11.894385 0 234715 -11.894385 -11.894385 -1.9734299e-06 0.00043232073 -0.00026962062 -0.00016862041 -11.894385 0 Loop time of 0.780678 on 1 procs for 355 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8940633012 -11.8943854478 -11.8943854478 Force two-norm initial, final = 0.0770947 5.65093e-07 Force max component initial, final = 0.0700135 1.94313e-07 Final line search alpha, max atom move = 0.5 9.71565e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65994 | 0.65994 | 0.65994 | 0.0 | 84.53 Neigh | 0.0042238 | 0.0042238 | 0.0042238 | 0.0 | 0.54 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.09361 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 4 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 : 234715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234715 -11.89945 -11.89945 -58.141996 28.369721 -33.16684 -169.62887 -11.89945 0 234800 -11.899829 -11.899829 1.0462905 -0.64210481 2.3156371 1.4653393 -11.899829 0 234900 -11.89983 -11.89983 -0.054412565 0.042439774 -0.048697534 -0.15697994 -11.89983 0 235000 -11.89983 -11.89983 0.021953305 0.020722429 -0.017314636 0.062452122 -11.89983 0 235100 -11.89983 -11.89983 -0.0066551234 -0.0095875635 0.0086208799 -0.018998687 -11.89983 0 235200 -11.89983 -11.89983 -0.0014666545 0.00135634 -0.00020618995 -0.0055501136 -11.89983 0 235300 -11.89983 -11.89983 -0.00024845771 0.00071509167 -0.00085431976 -0.00060614503 -11.89983 0 235400 -11.89983 -11.89983 -8.3056524e-05 -5.4688565e-05 -0.00037062783 0.00017614683 -11.89983 0 235421 -11.89983 -11.89983 -6.6734571e-08 -5.1382001e-07 1.5101915e-06 -1.1965752e-06 -11.89983 0 Loop time of 2.03068 on 1 procs for 706 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.899449954 -11.8998300944 -11.8998300944 Force two-norm initial, final = 0.0841018 2.87024e-08 Force max component initial, final = 0.0762491 5.97164e-09 Final line search alpha, max atom move = 0.5 2.98582e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 83.54 Neigh | 0.017984 | 0.017984 | 0.017984 | 0.0 | 0.89 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 4.97 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.05 Other | | 0.2141 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 5 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 : 235421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235421 -11.904846 -11.904846 -56.277246 32.322068 -37.433274 -163.72053 -11.904846 0 235500 -11.905212 -11.905212 -0.0062642356 0.84696754 -0.82246158 -0.043298666 -11.905212 0 235600 -11.905213 -11.905213 0.021544236 -0.22939492 0.069897464 0.22413017 -11.905213 0 235700 -11.905213 -11.905213 -0.0013240641 0.00033851406 0.0024184447 -0.0067291512 -11.905213 0 235795 -11.905213 -11.905213 0.00018799458 -7.4566832e-06 3.1202504e-05 0.00054023791 -11.905213 0 Loop time of 0.693917 on 1 procs for 374 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9048462456 -11.9052126682 -11.9052126682 Force two-norm initial, final = 0.0821955 6.63535e-07 Force max component initial, final = 0.0735683 2.42773e-07 Final line search alpha, max atom move = 0.5 1.21387e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5914 | 0.5914 | 0.5914 | 0.0 | 85.23 Neigh | 0.0097363 | 0.0097363 | 0.0097363 | 0.0 | 1.40 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 3.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.06694 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 8 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 : 235795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235795 -11.909474 -11.909474 -47.698816 33.920918 -38.042449 -138.97492 -11.909474 0 235800 -11.909647 -11.909647 -42.00864 -7.1994648 -54.126664 -64.69979 -11.909647 0 235900 -11.909734 -11.909734 1.0231365 4.9600296 -3.2837786 1.3931586 -11.909734 0 236000 -11.909736 -11.909736 0.12025961 0.83543598 0.44113213 -0.91578929 -11.909736 0 236100 -11.909736 -11.909736 -0.054040613 -0.19180377 0.16914709 -0.13946515 -11.909736 0 236200 -11.909736 -11.909736 -0.019431913 0.053097112 -0.054079625 -0.057313224 -11.909736 0 236300 -11.909736 -11.909736 0.0055100361 0.0083596374 0.0038888725 0.0042815984 -11.909736 0 236315 -11.909736 -11.909736 -0.0017087142 -0.0014839719 -0.0017043394 -0.0019378314 -11.909736 0 Loop time of 0.984886 on 1 procs for 520 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 = -11.9094737744 -11.9097360353 -11.9097360353 Force two-norm initial, final = 0.0709521 1.63907e-06 Force max component initial, final = 0.0624288 8.7055e-07 Final line search alpha, max atom move = 1 8.7055e-07 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85713 | 0.85713 | 0.85713 | 0.0 | 87.03 Neigh | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.21 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 3.28 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.09261 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 2 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 : 236315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236315 -11.912284 -11.912284 -27.349199 35.81402 -36.082275 -81.779342 -11.912284 0 236400 -11.912378 -11.912378 -0.069666931 -0.13017421 -0.3945554 0.31572881 -11.912378 0 236500 -11.912378 -11.912378 -0.072068788 0.039830266 -0.1118954 -0.14414123 -11.912378 0 236600 -11.912378 -11.912378 -0.004466557 -0.0019750405 -0.00065051862 -0.010774112 -11.912378 0 236700 -11.912378 -11.912378 0.014958768 -0.0085558558 0.015825839 0.03760632 -11.912378 0 236800 -11.912378 -11.912378 -0.0015590368 -0.0010725653 -0.0058210677 0.0022165224 -11.912378 0 236900 -11.912378 -11.912378 -0.00011315314 -0.00016836379 -1.2884093e-05 -0.00015821153 -11.912378 0 237000 -11.912378 -11.912378 6.1725856e-07 3.5316121e-06 3.4951434e-07 -2.0293508e-06 -11.912378 0 237021 -11.912378 -11.912378 -5.3394297e-10 -8.0203861e-08 8.23658e-08 -3.7637679e-09 -11.912378 0 Loop time of 1.2634 on 1 procs for 706 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9122842266 -11.9123777864 -11.9123777864 Force two-norm initial, final = 0.0457388 5.17756e-10 Force max component initial, final = 0.0367264 1.33294e-10 Final line search alpha, max atom move = 0.5 6.66469e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 3.59 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.159 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237021 -11.912208 -11.912208 2.4774349 34.386209 -30.329068 3.375163 -11.912208 0 237100 -11.91221 -11.91221 0.023271194 0.037672613 0.033846708 -0.0017057399 -11.91221 0 237133 -11.91221 -11.91221 0.0038326434 0.0056455223 0.0067761945 -0.00092378668 -11.91221 0 Loop time of 0.171283 on 1 procs for 112 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 = -11.9122077388 -11.9122095617 -11.9122095617 Force two-norm initial, final = 0.0206526 5.419e-06 Force max component initial, final = 0.0154403 3.04307e-06 Final line search alpha, max atom move = 1 3.04307e-06 Iterations, force evaluations = 112 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14608 | 0.14608 | 0.14608 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006397 | 0.006397 | 0.006397 | 0.0 | 3.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.07 Other | | 0.01866 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 237133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237133 -11.908762 -11.908762 38.332653 30.025968 -21.784404 106.75639 -11.908762 0 237200 -11.908903 -11.908903 0.51759895 0.65734959 0.15716522 0.73828204 -11.908903 0 237300 -11.908903 -11.908903 0.0037384245 -0.15564834 0.027638042 0.13922557 -11.908903 0 237400 -11.908903 -11.908903 -0.00043465528 -0.0011438961 0.0013568121 -0.0015168818 -11.908903 0 237494 -11.908903 -11.908903 -3.7530196e-08 1.0522409e-05 -6.8964259e-06 -3.7385735e-06 -11.908903 0 Loop time of 0.88298 on 1 procs for 361 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9087624848 -11.9089029416 -11.9089029416 Force two-norm initial, final = 0.0543319 1.94336e-08 Force max component initial, final = 0.047937 4.72564e-09 Final line search alpha, max atom move = 0.5 2.36282e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74421 | 0.74421 | 0.74421 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053478 | 0.053478 | 0.053478 | 0.0 | 6.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.06 Other | | 0.08466 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 237494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237494 -11.902482 -11.902482 70.384764 20.585891 -11.430909 201.99931 -11.902482 0 237500 -11.902812 -11.902812 -8.2946954 0.94251071 -10.988772 -14.837825 -11.902812 0 237600 -11.90296 -11.90296 -0.47431761 -1.1134202 1.3543399 -1.6638725 -11.90296 0 237700 -11.90296 -11.90296 -0.17295291 -0.09022282 -0.40152073 -0.027115189 -11.90296 0 237800 -11.90296 -11.90296 -0.055386435 0.030293879 -0.11401164 -0.082441541 -11.90296 0 237900 -11.90296 -11.90296 -0.016911396 -0.038604266 -0.026122572 0.013992648 -11.90296 0 238000 -11.90296 -11.90296 -0.0063120784 -0.011390076 -0.019785821 0.012239661 -11.90296 0 238100 -11.90296 -11.90296 -0.0012533044 -0.0057162963 -0.0040539746 0.0060103578 -11.90296 0 238200 -11.90296 -11.90296 0.00067584885 0.00060894694 0.00057511498 0.00084348462 -11.90296 0 238230 -11.90296 -11.90296 -2.4708717e-06 -1.0250929e-06 -4.0539475e-06 -2.3335746e-06 -11.90296 0 Loop time of 2.14799 on 1 procs for 736 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9024821336 -11.9029600902 -11.9029600902 Force two-norm initial, final = 0.0984418 1.16783e-07 Force max component initial, final = 0.0907211 3.10425e-08 Final line search alpha, max atom move = 0.5 1.55213e-08 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.7881 | 1.7881 | 0.0 | 83.24 Neigh | 0.015375 | 0.015375 | 0.015375 | 0.0 | 0.72 Comm | 0.091143 | 0.091143 | 0.091143 | 0.0 | 4.24 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.2521 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 2 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 : 238230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238230 -11.894592 -11.894592 93.005156 10.52126 -2.8429109 271.33712 -11.894592 0 238300 -11.895396 -11.895396 -3.6043761 -4.2597607 -0.41672104 -6.1366465 -11.895396 0 238400 -11.895404 -11.895404 -0.13258296 -0.85411795 0.2652495 0.19111958 -11.895404 0 238500 -11.895404 -11.895404 -0.0013267561 0.0068772246 -0.0052415354 -0.0056159574 -11.895404 0 238545 -11.895404 -11.895404 -0.00010236731 0.00028152579 -0.00018851309 -0.00040011463 -11.895404 0 Loop time of 1.17246 on 1 procs for 315 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8945922938 -11.8954038396 -11.8954038396 Force two-norm initial, final = 0.131278 4.1838e-07 Force max component initial, final = 0.121904 1.79744e-07 Final line search alpha, max atom move = 0.5 8.98721e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90083 | 0.90083 | 0.90083 | 0.0 | 76.83 Neigh | 0.015127 | 0.015127 | 0.015127 | 0.0 | 1.29 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 3.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.04 Other | | 0.2169 | | | 18.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 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 : 238545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238545 -11.886301 -11.886301 100.96508 -0.99258858 3.4119142 300.4759 -11.886301 0 238600 -11.887259 -11.887259 1.6642682 1.1250982 1.2693107 2.5983958 -11.887259 0 238700 -11.887272 -11.887272 0.071344808 0.089932336 -0.010022305 0.13412439 -11.887272 0 238800 -11.887272 -11.887272 -0.0024210246 -0.003006508 -0.0057407171 0.0014841513 -11.887272 0 238818 -11.887272 -11.887272 0.00034419192 0.0010840997 -0.00010694643 5.5422482e-05 -11.887272 0 Loop time of 0.929952 on 1 procs for 273 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.886300528 -11.8872720622 -11.8872720622 Force two-norm initial, final = 0.14524 1.08416e-06 Force max component initial, final = 0.135057 4.87589e-07 Final line search alpha, max atom move = 0.5 2.43794e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77063 | 0.77063 | 0.77063 | 0.0 | 82.87 Neigh | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 0.29 Comm | 0.050488 | 0.050488 | 0.050488 | 0.0 | 5.43 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.04 Other | | 0.1057 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 2 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 : 238818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238818 -11.878354 -11.878354 100.44383 -7.7675501 6.4212958 302.67776 -11.878354 0 238900 -11.879314 -11.879314 10.468836 4.3871108 17.040724 9.9786749 -11.879314 0 239000 -11.879319 -11.879319 -1.0459325 -1.580313 -0.18793816 -1.3695462 -11.879319 0 239100 -11.87932 -11.87932 -0.44963024 -1.3177968 -0.19823166 0.16713774 -11.87932 0 239200 -11.87932 -11.87932 0.19816952 0.21685751 0.13221709 0.24543395 -11.87932 0 239297 -11.87932 -11.87932 0.00017500003 0.00051505526 0.00025748828 -0.00024754346 -11.87932 0 Loop time of 1.08784 on 1 procs for 479 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8783542953 -11.8793196773 -11.8793196773 Force two-norm initial, final = 0.14614 7.20233e-07 Force max component initial, final = 0.136116 2.31773e-07 Final line search alpha, max atom move = 0.5 1.15887e-07 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92688 | 0.92688 | 0.92688 | 0.0 | 85.20 Neigh | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 0.33 Comm | 0.030597 | 0.030597 | 0.030597 | 0.0 | 2.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.1261 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 239297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239297 -11.871149 -11.871149 93.132686 -12.82896 7.6006381 284.62638 -11.871149 0 239300 -11.871393 -11.871393 120.41094 12.678094 -20.994872 369.5496 -11.871393 0 239400 -11.871992 -11.871992 -0.79015483 -1.6321247 -2.1193906 1.3810508 -11.871992 0 239500 -11.871993 -11.871993 -0.049627542 0.027184212 -0.3727192 0.19665236 -11.871993 0 239600 -11.871994 -11.871994 -0.027973565 -0.023375739 -0.027539485 -0.033005472 -11.871994 0 239700 -11.871994 -11.871994 5.8316965e-05 -0.00036559186 -0.00018596366 0.00072650642 -11.871994 0 239800 -11.871994 -11.871994 2.581575e-07 7.5185629e-10 -3.5792762e-08 8.095134e-07 -11.871994 0 239900 -11.871994 -11.871994 -4.5462559e-10 2.252251e-10 -1.8345233e-09 2.4542144e-10 -11.871994 0 239914 -11.871994 -11.871994 -6.8358003e-11 4.1158975e-11 -5.6376245e-11 -1.8985674e-10 -11.871994 0 Loop time of 2.02845 on 1 procs for 617 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8711488301 -11.8719935387 -11.8719935387 Force two-norm initial, final = 0.137333 2.489e-13 Force max component initial, final = 0.128066 8.54222e-14 Final line search alpha, max atom move = 1 8.54222e-14 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 85.31 Neigh | 0.003129 | 0.003129 | 0.003129 | 0.0 | 0.15 Comm | 0.068305 | 0.068305 | 0.068305 | 0.0 | 3.37 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.2255 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 2 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 : 239914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239914 -11.86486 -11.86486 83.234652 -14.965341 8.0224562 256.64684 -11.86486 0 240000 -11.865539 -11.865539 1.0853709 1.3229819 0.78338227 1.1497485 -11.865539 0 240100 -11.86554 -11.86554 -0.0055163056 -0.027326668 -0.12206073 0.13283848 -11.86554 0 240200 -11.86554 -11.86554 -0.000238622 0.0010803831 0.00043624098 -0.0022324901 -11.86554 0 240269 -11.86554 -11.86554 3.0446504e-08 2.6924525e-06 -1.5217354e-06 -1.0793776e-06 -11.86554 0 Loop time of 0.990992 on 1 procs for 355 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.864860408 -11.8655403092 -11.8655403092 Force two-norm initial, final = 0.123684 2.40162e-08 Force max component initial, final = 0.115537 5.16572e-09 Final line search alpha, max atom move = 0.5 2.58286e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85395 | 0.85395 | 0.85395 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049077 | 0.049077 | 0.049077 | 0.0 | 4.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.04 Other | | 0.08748 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240269 -11.859541 -11.859541 69.340374 -17.253713 6.2878025 218.98703 -11.859541 0 240300 -11.860019 -11.860019 -0.9681978 -12.065872 7.3758069 1.7854715 -11.860019 0 240400 -11.860044 -11.860044 -0.079433159 -0.088990011 -0.26342614 0.11411668 -11.860044 0 240500 -11.860044 -11.860044 0.024195225 0.016917942 0.027777837 0.027889895 -11.860044 0 240600 -11.860044 -11.860044 -0.008321474 -0.0076069682 -0.0084374268 -0.008920027 -11.860044 0 240700 -11.860044 -11.860044 0.00050458132 0.00072793363 0.0014206428 -0.0006348325 -11.860044 0 240800 -11.860044 -11.860044 0.00054960002 0.00056880151 0.0010925354 -1.2536895e-05 -11.860044 0 240900 -11.860044 -11.860044 0.00014262342 0.00024044304 0.00015602929 3.1397936e-05 -11.860044 0 240976 -11.860044 -11.860044 5.469123e-07 2.8945882e-07 8.6019115e-07 4.9108694e-07 -11.860044 0 Loop time of 2.05801 on 1 procs for 707 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.859541104 -11.8600441898 -11.8600441898 Force two-norm initial, final = 0.105654 2.58845e-08 Force max component initial, final = 0.0986299 5.05768e-09 Final line search alpha, max atom move = 0.5 2.52884e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7618 | 1.7618 | 1.7618 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 4.13 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.2101 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240976 -11.855163 -11.855163 57.122698 -15.703302 5.7677996 181.3036 -11.855163 0 241000 -11.85548 -11.85548 5.2216655 4.7369542 5.6900106 5.2380317 -11.85548 0 241100 -11.855512 -11.855512 0.15746639 0.12606665 -1.4035737 1.7499063 -11.855512 0 241200 -11.855513 -11.855513 -0.096283084 0.076033497 0.41028935 -0.7751721 -11.855513 0 241300 -11.855513 -11.855513 0.18936744 0.0091112463 0.16802252 0.39096857 -11.855513 0 241400 -11.855513 -11.855513 -0.0064897127 -0.019419825 -0.053489936 0.053440623 -11.855513 0 241500 -11.855513 -11.855513 -1.6569568e-05 0.00030070931 -0.00026737074 -8.3047278e-05 -11.855513 0 241523 -11.855513 -11.855513 -1.6955993e-06 -5.0324149e-06 6.2629449e-06 -6.317328e-06 -11.855513 0 Loop time of 1.76677 on 1 procs for 547 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8551634139 -11.8555126471 -11.8555126471 Force two-norm initial, final = 0.0874825 1.81621e-08 Force max component initial, final = 0.081691 4.03496e-09 Final line search alpha, max atom move = 1 4.03496e-09 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4697 | 1.4697 | 1.4697 | 0.0 | 83.19 Neigh | 0.022966 | 0.022966 | 0.022966 | 0.0 | 1.30 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 5.76 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.04 Other | | 0.1713 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 9 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 : 241523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241523 -11.851706 -11.851706 45.726855 -12.628341 5.2093814 144.59953 -11.851706 0 241600 -11.851927 -11.851927 5.2146779 6.8112735 -0.12166517 8.9544254 -11.851927 0 241700 -11.851929 -11.851929 0.27887878 0.16954954 0.33337253 0.33371426 -11.851929 0 241800 -11.851929 -11.851929 0.063533689 0.091322514 0.014511689 0.084766863 -11.851929 0 241900 -11.851929 -11.851929 0.049506804 0.052248599 0.061019713 0.035252099 -11.851929 0 242000 -11.851929 -11.851929 -0.00012891865 0.0012697811 0.00015889735 -0.0018154344 -11.851929 0 242100 -11.851929 -11.851929 -6.3325707e-07 -7.1157494e-07 -5.3524222e-07 -6.5295407e-07 -11.851929 0 242200 -11.851929 -11.851929 4.2057833e-11 1.0839001e-08 -1.179812e-08 1.0852919e-09 -11.851929 0 242265 -11.851929 -11.851929 -2.0404325e-09 -3.0819372e-09 -4.1894082e-10 -2.6204196e-09 -11.851929 0 Loop time of 2.18448 on 1 procs for 742 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 = -11.8517055614 -11.8519288394 -11.8519288394 Force two-norm initial, final = 0.0696995 2.13751e-12 Force max component initial, final = 0.0651757 1.38957e-12 Final line search alpha, max atom move = 1 1.38957e-12 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068824 | 0.068824 | 0.068824 | 0.0 | 3.15 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.05 Other | | 0.2486 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242265 -11.849138 -11.849138 33.435748 -10.345395 3.473821 107.17882 -11.849138 0 242300 -11.849258 -11.849258 -1.044485 -2.9601688 0.95222285 -1.1255091 -11.849258 0 242400 -11.849263 -11.849263 -0.26888035 0.17817723 -0.26413132 -0.72068697 -11.849263 0 242500 -11.849263 -11.849263 -0.0030915563 -0.003604412 -0.0027667024 -0.0029035544 -11.849263 0 242536 -11.849263 -11.849263 -0.0016533768 -0.0011207081 -0.0024552499 -0.0013841724 -11.849263 0 Loop time of 0.884463 on 1 procs for 271 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8491384867 -11.8492631603 -11.8492631603 Force two-norm initial, final = 0.0516793 1.41439e-06 Force max component initial, final = 0.0483228 1.10719e-06 Final line search alpha, max atom move = 1 1.10719e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76987 | 0.76987 | 0.76987 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 3.41 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.012597 | 0.012597 | 0.012597 | 0.0 | 1.42 Other | | 0.07173 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242536 -11.847429 -11.847429 21.834599 -7.8319641 2.1030474 71.232713 -11.847429 0 242600 -11.847484 -11.847484 0.68356509 -3.1767009 1.8917601 3.3356361 -11.847484 0 242700 -11.847485 -11.847485 0.0043635652 -0.062478349 0.11377581 -0.038206763 -11.847485 0 242800 -11.847485 -11.847485 -0.0027265617 -0.0058545479 -0.0006746098 -0.0016505274 -11.847485 0 242892 -11.847485 -11.847485 5.9570308e-07 2.8333941e-06 6.1713747e-07 -1.6634223e-06 -11.847485 0 Loop time of 1.11142 on 1 procs for 356 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8474289341 -11.8474847066 -11.8474847066 Force two-norm initial, final = 0.0343642 5.40722e-08 Force max component initial, final = 0.032123 1.45225e-08 Final line search alpha, max atom move = 0.5 7.26127e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91242 | 0.91242 | 0.91242 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.04 Other | | 0.165 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 242892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242892 -11.846558 -11.846558 13.017747 -1.4729768 2.6401963 37.886022 -11.846558 0 242900 -11.846569 -11.846569 17.603171 20.670331 8.3270025 23.812179 -11.846569 0 243000 -11.846573 -11.846573 -0.056206382 -0.14073791 -0.047298677 0.019417443 -11.846573 0 243100 -11.846573 -11.846573 -0.0069624371 -0.06650665 0.020609835 0.025009503 -11.846573 0 243200 -11.846573 -11.846573 -9.7150292e-05 -0.0001659043 0.00025701592 -0.0003825625 -11.846573 0 243300 -11.846573 -11.846573 -0.00031535612 -0.00055272094 -0.00019965847 -0.00019368894 -11.846573 0 243400 -11.846573 -11.846573 -7.7201138e-06 -1.4064313e-05 -7.161731e-06 -1.9342974e-06 -11.846573 0 243500 -11.846573 -11.846573 -4.8688311e-06 -2.0299184e-06 -7.9781825e-06 -4.5983922e-06 -11.846573 0 243567 -11.846573 -11.846573 8.1218093e-07 -6.7587508e-07 2.7646652e-06 3.4775264e-07 -11.846573 0 Loop time of 1.80935 on 1 procs for 675 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 = -11.8465577588 -11.846573071 -11.846573071 Force two-norm initial, final = 0.0181499 1.38008e-09 Force max component initial, final = 0.0170875 1.24702e-09 Final line search alpha, max atom move = 1 1.24702e-09 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09372 | 0.09372 | 0.09372 | 0.0 | 5.18 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.2025 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 243567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243567 -11.846521 -11.846521 0.042943375 -1.0204684 -0.11571318 1.2650117 -11.846521 0 243600 -11.846521 -11.846521 -0.019435557 0.058070269 -0.077207006 -0.039169934 -11.846521 0 243700 -11.846521 -11.846521 0.0024455862 0.0076903742 -0.00060646119 0.00025284554 -11.846521 0 243800 -11.846521 -11.846521 0.00018380365 0.00038076162 -0.0003920561 0.00056270544 -11.846521 0 243900 -11.846521 -11.846521 -4.3979556e-05 1.9050799e-05 -0.00012903661 -2.1952857e-05 -11.846521 0 244000 -11.846521 -11.846521 -5.9970205e-08 -8.5107345e-08 -9.0854344e-08 -3.9489255e-09 -11.846521 0 244067 -11.846521 -11.846521 4.2566653e-09 -3.2854668e-09 -2.2515626e-09 1.8307025e-08 -11.846521 0 Loop time of 1.42402 on 1 procs for 500 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8465212054 -11.8465212484 -11.8465212484 Force two-norm initial, final = 0.00081486 1.00942e-11 Force max component initial, final = 0.000570598 8.25758e-12 Final line search alpha, max atom move = 1 8.25758e-12 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 3.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.1373 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 244067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244067 -11.847312 -11.847312 -9.4165317 3.3703343 -1.0207486 -30.599181 -11.847312 0 244100 -11.847323 -11.847323 0.82757644 0.31557013 1.1781652 0.98899402 -11.847323 0 244200 -11.847323 -11.847323 0.020811832 0.17818507 -0.1367548 0.021005225 -11.847323 0 244300 -11.847323 -11.847323 0.024206034 0.014695174 0.043711314 0.014211615 -11.847323 0 244400 -11.847323 -11.847323 0.0026382351 0.0059788697 -0.0021512645 0.0040871001 -11.847323 0 244435 -11.847323 -11.847323 -0.00049613798 -0.0017536801 4.467738e-05 0.00022058882 -11.847323 0 Loop time of 0.586267 on 1 procs for 368 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8473124595 -11.8473233763 -11.8473233763 Force two-norm initial, final = 0.0147667 8.09246e-07 Force max component initial, final = 0.0138021 7.90962e-07 Final line search alpha, max atom move = 1 7.90962e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48654 | 0.48654 | 0.48654 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036011 | 0.036011 | 0.036011 | 0.0 | 6.14 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.04 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.06307 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 244435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244435 -11.848941 -11.848941 -18.881538 7.4431304 -1.3563217 -62.731424 -11.848941 0 244500 -11.848986 -11.848986 1.0197807 5.1620305 -1.7268974 -0.3757909 -11.848986 0 244600 -11.848988 -11.848988 -0.35938654 -0.52683526 0.010106376 -0.56143074 -11.848988 0 244700 -11.848988 -11.848988 -0.020391291 0.0094480789 -0.18503858 0.11441663 -11.848988 0 244800 -11.848988 -11.848988 -0.02753692 -0.035134107 -0.036567937 -0.010908717 -11.848988 0 244900 -11.848988 -11.848988 0.018248622 0.025302768 0.030792218 -0.0013491197 -11.848988 0 245000 -11.848988 -11.848988 -0.00087462708 -0.0023962877 -0.0013064198 0.0010788263 -11.848988 0 245100 -11.848988 -11.848988 6.6028202e-05 0.00015749684 0.00043448377 -0.000393896 -11.848988 0 245156 -11.848988 -11.848988 -2.8089828e-06 3.9072354e-06 -9.3091569e-06 -3.0250269e-06 -11.848988 0 Loop time of 1.43591 on 1 procs for 721 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8489409755 -11.8489876087 -11.8489876087 Force two-norm initial, final = 0.0302853 6.7868e-09 Force max component initial, final = 0.0282939 4.19823e-09 Final line search alpha, max atom move = 0.5 2.09911e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061462 | 0.061462 | 0.061462 | 0.0 | 4.28 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.07 Other | | 0.125 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67954 ave 67954 max 67954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67954 Ave neighs/atom = 585.81 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 : 245156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245156 -11.851426 -11.851426 -29.913469 8.0943632 -3.1504562 -94.684315 -11.851426 0 245200 -11.851525 -11.851525 -9.2577595 -12.136699 -5.6043292 -10.032251 -11.851525 0 245300 -11.851533 -11.851533 1.4235866 0.14478856 1.8571404 2.2688309 -11.851533 0 245400 -11.851534 -11.851534 -0.24680935 0.45198273 -0.59902792 -0.59338287 -11.851534 0 245500 -11.851534 -11.851534 -0.068605465 -0.19687718 -0.14210057 0.13316135 -11.851534 0 245600 -11.851534 -11.851534 0.058849513 -0.0060601896 0.10953596 0.073072772 -11.851534 0 245700 -11.851534 -11.851534 -0.015009161 -0.0062762539 -0.023970843 -0.014780385 -11.851534 0 245800 -11.851534 -11.851534 0.0045367541 0.0026932185 0.0063148043 0.0046022394 -11.851534 0 245862 -11.851534 -11.851534 -4.4021797e-06 4.682343e-05 -1.2255518e-05 -4.777445e-05 -11.851534 0 Loop time of 2.39708 on 1 procs for 706 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8514257937 -11.851533763 -11.851533763 Force two-norm initial, final = 0.045584 4.57826e-07 Force max component initial, final = 0.0427 9.25174e-08 Final line search alpha, max atom move = 0.5 4.62587e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.959 | 1.959 | 1.959 | 0.0 | 81.72 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.26 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 5.69 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.05 Other | | 0.2942 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 6 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 : 245862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245862 -11.854797 -11.854797 -39.784603 10.669468 -4.5403652 -125.48291 -11.854797 0 245900 -11.854974 -11.854974 -12.063639 -10.987887 -12.974803 -12.228228 -11.854974 0 246000 -11.854991 -11.854991 0.15060091 -0.11581148 -0.15249765 0.72011185 -11.854991 0 246100 -11.854991 -11.854991 0.14733362 0.046346238 0.009863463 0.38579117 -11.854991 0 246200 -11.854991 -11.854991 -0.025094874 -0.015683808 -0.050258973 -0.0093418431 -11.854991 0 246300 -11.854991 -11.854991 7.6820251e-05 0.0011373279 0.0002787656 -0.0011856327 -11.854991 0 246400 -11.854991 -11.854991 -0.00028458258 -0.00020087391 -0.00022874332 -0.0004241305 -11.854991 0 246488 -11.854991 -11.854991 7.6760809e-05 7.4257002e-05 -1.1490301e-06 0.00015717446 -11.854991 0 Loop time of 2.14193 on 1 procs for 626 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 = -11.8547971736 -11.8549908384 -11.8549908384 Force two-norm initial, final = 0.0604388 8.05568e-08 Force max component initial, final = 0.0565776 7.08665e-08 Final line search alpha, max atom move = 1 7.08665e-08 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7389 | 1.7389 | 1.7389 | 0.0 | 81.19 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 1.09 Comm | 0.080096 | 0.080096 | 0.080096 | 0.0 | 3.74 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.2984 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 17 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 : 246488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246488 -11.859084 -11.859084 -49.309577 12.311568 -4.9546335 -155.28567 -11.859084 0 246500 -11.85933 -11.85933 -4.1264876 7.6954366 1.0324116 -21.107311 -11.85933 0 246600 -11.859387 -11.859387 -0.47161014 -0.54776787 -2.3356162 1.4685537 -11.859387 0 246700 -11.859387 -11.859387 0.31025974 0.73397776 0.045642463 0.151159 -11.859387 0 246800 -11.859387 -11.859387 0.060584971 0.037164831 0.10124791 0.043342175 -11.859387 0 246900 -11.859387 -11.859387 -0.00050782609 0.030706901 -0.0024929807 -0.029737399 -11.859387 0 247000 -11.859387 -11.859387 -3.2673222e-05 -3.8700092e-05 -1.3377287e-05 -4.5942286e-05 -11.859387 0 247099 -11.859387 -11.859387 6.53268e-07 8.82327e-06 -4.8938146e-06 -1.9696513e-06 -11.859387 0 Loop time of 1.95584 on 1 procs for 611 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8590842128 -11.8593873233 -11.8593873233 Force two-norm initial, final = 0.0747927 4.71789e-09 Force max component initial, final = 0.0699957 3.97562e-09 Final line search alpha, max atom move = 1 3.97562e-09 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5826 | 1.5826 | 1.5826 | 0.0 | 80.91 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 1.77 Comm | 0.071297 | 0.071297 | 0.071297 | 0.0 | 3.65 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.2665 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 17 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 : 247099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247099 -11.864312 -11.864312 -59.227224 12.644589 -6.3850038 -183.94126 -11.864312 0 247100 -11.864334 -11.864334 32.872527 45.443352 38.740035 14.434193 -11.864334 0 247200 -11.864745 -11.864745 4.1549132 4.0972405 1.6524597 6.7150396 -11.864745 0 247300 -11.864746 -11.864746 0.0050979805 -0.0016154558 0.005448367 0.01146103 -11.864746 0 247400 -11.864746 -11.864746 1.7814867e-05 -0.00012334255 -2.4786069e-06 0.00017926576 -11.864746 0 247500 -11.864746 -11.864746 1.4017867e-05 1.5075609e-05 9.0502014e-06 1.7927789e-05 -11.864746 0 247600 -11.864746 -11.864746 5.5712354e-07 1.7334161e-06 3.3540208e-07 -3.9744756e-07 -11.864746 0 247669 -11.864746 -11.864746 -1.0232472e-08 -1.4386884e-08 -5.0286425e-08 3.3975893e-08 -11.864746 0 Loop time of 1.86224 on 1 procs for 570 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 = -11.864311647 -11.8647459531 -11.8647459531 Force two-norm initial, final = 0.0885889 2.83099e-11 Force max component initial, final = 0.082884 2.26509e-11 Final line search alpha, max atom move = 1 2.26509e-11 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 84.35 Neigh | 0.074891 | 0.074891 | 0.074891 | 0.0 | 4.02 Comm | 0.037484 | 0.037484 | 0.037484 | 0.0 | 2.01 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.1781 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 17 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 : 247669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247669 -11.870487 -11.870487 -68.415664 12.048273 -7.4116122 -209.88365 -11.870487 0 247700 -11.871018 -11.871018 -11.652935 -21.048534 -11.606647 -2.3036225 -11.871018 0 247800 -11.871065 -11.871065 -0.11095762 -0.15366393 -0.13818746 -0.041021459 -11.871065 0 247900 -11.871065 -11.871065 -0.014886695 -0.087010204 0.03887354 0.0034765778 -11.871065 0 248000 -11.871065 -11.871065 -3.288057e-05 -3.7251423e-05 -6.3827583e-05 2.4372954e-06 -11.871065 0 248100 -11.871065 -11.871065 -4.272814e-05 -0.00010145383 -0.00019042112 0.00016369052 -11.871065 0 248200 -11.871065 -11.871065 -2.277869e-06 -2.2466192e-06 -1.4449623e-06 -3.1420255e-06 -11.871065 0 248300 -11.871065 -11.871065 -9.0593832e-07 -1.3452129e-06 -2.8527375e-07 -1.0873283e-06 -11.871065 0 248400 -11.871065 -11.871065 -1.0769361e-08 -7.5928887e-08 7.7341981e-08 -3.3721176e-08 -11.871065 0 248466 -11.871065 -11.871065 -1.5388771e-09 -5.856471e-10 -1.7842674e-09 -2.2467169e-09 -11.871065 0 Loop time of 1.93455 on 1 procs for 797 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8704868212 -11.8710652884 -11.8710652884 Force two-norm initial, final = 0.101106 1.38619e-12 Force max component initial, final = 0.0945352 1.01197e-12 Final line search alpha, max atom move = 1 1.01197e-12 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 80.47 Neigh | 0.055449 | 0.055449 | 0.055449 | 0.0 | 2.87 Comm | 0.11299 | 0.11299 | 0.11299 | 0.0 | 5.84 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.208 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 22 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 : 248466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248466 -11.877547 -11.877547 -77.299532 10.06434 -6.57752 -235.38542 -11.877547 0 248500 -11.878216 -11.878216 8.3368685 -0.90435021 19.478922 6.4360334 -11.878216 0 248600 -11.878272 -11.878272 -0.72591726 -1.3114623 -1.3943696 0.52808015 -11.878272 0 248700 -11.878272 -11.878272 -0.20348583 -0.19021575 -0.1385157 -0.28172605 -11.878272 0 248800 -11.878272 -11.878272 -0.025459636 -0.035665126 0.043535676 -0.084249457 -11.878272 0 248900 -11.878272 -11.878272 -0.0028573292 -0.0021768242 -0.0022933973 -0.004101766 -11.878272 0 249000 -11.878272 -11.878272 -1.0526907e-06 2.0793372e-05 1.708689e-05 -4.1038333e-05 -11.878272 0 249100 -11.878272 -11.878272 3.5402428e-09 1.1497255e-08 1.1388848e-08 -1.2265374e-08 -11.878272 0 249159 -11.878272 -11.878272 5.3219904e-09 4.5806992e-09 4.4988023e-09 6.8864698e-09 -11.878272 0 Loop time of 2.13665 on 1 procs for 693 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 = -11.8775469192 -11.8782721839 -11.8782721839 Force two-norm initial, final = 0.11318 4.88431e-12 Force max component initial, final = 0.105972 3.10045e-12 Final line search alpha, max atom move = 1 3.10045e-12 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8407 | 1.8407 | 1.8407 | 0.0 | 86.15 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.86 Comm | 0.087407 | 0.087407 | 0.087407 | 0.0 | 4.09 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.189 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 15 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 : 249159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249159 -11.885323 -11.885323 -81.208258 6.8415979 -5.3667888 -245.09958 -11.885323 0 249200 -11.886107 -11.886107 2.8929695 5.574555 0.011033465 3.09332 -11.886107 0 249300 -11.886146 -11.886146 -0.26939827 -1.170034 -0.71939754 1.0812367 -11.886146 0 249400 -11.886147 -11.886147 0.200994 -0.22098664 0.20765013 0.61631851 -11.886147 0 249500 -11.886148 -11.886148 0.23923312 0.33232643 0.18592325 0.19944968 -11.886148 0 249600 -11.886148 -11.886148 -0.0045657181 -0.00041314162 -0.019918166 0.0066341537 -11.886148 0 249700 -11.886148 -11.886148 -0.0013767357 -0.00062671794 -0.00032213963 -0.0031813495 -11.886148 0 249800 -11.886148 -11.886148 6.4091471e-05 0.00029591753 -4.5345525e-05 -5.8297587e-05 -11.886148 0 Loop time of 2.05911 on 1 procs for 641 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8853228502 -11.8861477424 -11.8861477424 Force two-norm initial, final = 0.118172 2.87809e-07 Force max component initial, final = 0.110289 1.33072e-07 Final line search alpha, max atom move = 1 1.33072e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 81.11 Neigh | 0.023771 | 0.023771 | 0.023771 | 0.0 | 1.15 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 5.53 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.2502 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 21 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 : 249800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249800 -11.893421 -11.893421 -82.350053 1.753315 -2.7836594 -246.01981 -11.893421 0 249900 -11.894269 -11.894269 0.89143543 0.83215434 0.18723058 1.6549214 -11.894269 0 250000 -11.89427 -11.89427 0.25955861 0.43943931 -0.18368639 0.52292292 -11.89427 0 250100 -11.89427 -11.89427 0.01516056 -0.027318115 0.086388201 -0.013588406 -11.89427 0 250200 -11.89427 -11.89427 0.002941745 0.012081849 0.0074070502 -0.010663664 -11.89427 0 250300 -11.89427 -11.89427 0.0073901071 0.0068431084 0.0062622428 0.00906497 -11.89427 0 250400 -11.89427 -11.89427 -6.4236992e-05 -0.001433961 -0.00082811805 0.0020693681 -11.89427 0 250500 -11.89427 -11.89427 -0.0011743685 -0.00097813632 -0.0013271735 -0.0012177959 -11.89427 0 250514 -11.89427 -11.89427 2.9447098e-06 -1.0210165e-06 4.2146667e-06 5.6404792e-06 -11.89427 0 Loop time of 1.5238 on 1 procs for 714 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8934212878 -11.8942701903 -11.8942701903 Force two-norm initial, final = 0.118737 1.2388e-07 Force max component initial, final = 0.110645 2.31922e-08 Final line search alpha, max atom move = 0.5 1.15961e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 79.90 Neigh | 0.029973 | 0.029973 | 0.029973 | 0.0 | 1.97 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 3.88 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 1.15 Other | | 0.1995 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 13 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 : 250514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250514 -11.901197 -11.901197 -77.729509 -6.0968693 1.1001596 -228.19182 -11.901197 0 250600 -11.901931 -11.901931 -1.5445102 -5.9768932 -4.9193061 6.2626689 -11.901931 0 250700 -11.901934 -11.901934 -0.0835259 -0.26660978 -0.25724683 0.2732789 -11.901934 0 250800 -11.901934 -11.901934 -0.0013972347 -0.0012620356 -0.0011072649 -0.0018224037 -11.901934 0 250843 -11.901934 -11.901934 2.2477459e-05 2.2972503e-05 -3.7931862e-05 8.2391736e-05 -11.901934 0 Loop time of 1.0334 on 1 procs for 329 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9011974885 -11.9019338045 -11.9019338045 Force two-norm initial, final = 0.110309 1.36291e-07 Force max component initial, final = 0.102574 3.70388e-08 Final line search alpha, max atom move = 1 3.70388e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82945 | 0.82945 | 0.82945 | 0.0 | 80.26 Neigh | 0.028026 | 0.028026 | 0.028026 | 0.0 | 2.71 Comm | 0.036438 | 0.036438 | 0.036438 | 0.0 | 3.53 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.04 Other | | 0.139 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 11 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 : 250843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250843 -11.907658 -11.907658 -63.242496 -15.958927 9.3960247 -183.16459 -11.907658 0 250900 -11.908124 -11.908124 9.8705197 12.766256 0.56443932 16.280864 -11.908124 0 251000 -11.908133 -11.908133 -0.20440142 -0.28166121 -0.2148873 -0.11665575 -11.908133 0 251100 -11.908133 -11.908133 -0.0041758143 0.0028939778 -0.0061235851 -0.0092978355 -11.908133 0 251200 -11.908133 -11.908133 -1.436764e-05 -1.460382e-05 -1.4560423e-05 -1.3938676e-05 -11.908133 0 251300 -11.908133 -11.908133 1.8883038e-06 1.8285426e-06 1.8559185e-06 1.9804502e-06 -11.908133 0 251400 -11.908133 -11.908133 3.5681143e-06 1.6904026e-06 4.804009e-06 4.2099312e-06 -11.908133 0 251500 -11.908133 -11.908133 5.7523486e-07 8.6428549e-07 4.9319606e-07 3.6822301e-07 -11.908133 0 251600 -11.908133 -11.908133 6.1441396e-11 1.3374906e-08 5.0702443e-09 -1.8260826e-08 -11.908133 0 251649 -11.908133 -11.908133 1.1914421e-08 -4.3227619e-10 1.0618179e-08 2.5557361e-08 -11.908133 0 Loop time of 2.62074 on 1 procs for 806 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.907658425 -11.9081329826 -11.9081329826 Force two-norm initial, final = 0.0890653 1.25237e-11 Force max component initial, final = 0.0822951 1.14837e-11 Final line search alpha, max atom move = 1 1.14837e-11 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2118 | 2.2118 | 2.2118 | 0.0 | 84.40 Neigh | 0.072725 | 0.072725 | 0.072725 | 0.0 | 2.77 Comm | 0.082101 | 0.082101 | 0.082101 | 0.0 | 3.13 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.04 Other | | 0.2528 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 18 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 : 251649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251649 -11.911652 -11.911652 -38.617307 -25.567692 18.881376 -109.1656 -11.911652 0 251700 -11.911814 -11.911814 -1.6657116 -1.066697 0.86671313 -4.797151 -11.911814 0 251800 -11.911817 -11.911817 0.09514163 0.21158702 0.071819909 0.0020179645 -11.911817 0 251900 -11.911817 -11.911817 0.0076440081 0.0037237078 0.010398467 0.00880985 -11.911817 0 251995 -11.911817 -11.911817 3.3074079e-05 6.3804258e-05 7.0263831e-05 -3.4845851e-05 -11.911817 0 Loop time of 1.14519 on 1 procs for 346 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 = -11.9116515109 -11.9118174219 -11.9118174219 Force two-norm initial, final = 0.0548426 4.72544e-08 Force max component initial, final = 0.04903 3.15493e-08 Final line search alpha, max atom move = 1 3.15493e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96953 | 0.96953 | 0.96953 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035298 | 0.035298 | 0.035298 | 0.0 | 3.08 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.04 Other | | 0.1398 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 251995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251995 -11.912385 -11.912385 -8.022094 -35.467603 28.773471 -17.372151 -11.912385 0 252000 -11.912389 -11.912389 -1.7833847 -3.915512 -2.4481963 1.0135542 -11.912389 0 252100 -11.912391 -11.912391 -0.070572461 0.18403087 0.65470724 -1.0504555 -11.912391 0 252200 -11.912391 -11.912391 0.038181033 -0.013403119 0.018105773 0.10984044 -11.912391 0 252300 -11.912391 -11.912391 -0.057732759 -0.047040544 -0.021935432 -0.1042223 -11.912391 0 252400 -11.912391 -11.912391 8.1332226e-05 0.00020051111 -0.00044091431 0.00048439987 -11.912391 0 252500 -11.912391 -11.912391 6.0123744e-06 7.7907031e-06 1.0457435e-05 -2.1101473e-07 -11.912391 0 252585 -11.912391 -11.912391 -2.8673125e-08 -7.7911994e-08 -1.8149617e-07 1.7338879e-07 -11.912391 0 Loop time of 1.94415 on 1 procs for 590 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 = -11.9123854196 -11.9123906756 -11.9123906756 Force two-norm initial, final = 0.0221486 1.19633e-10 Force max component initial, final = 0.0159264 8.1487e-11 Final line search alpha, max atom move = 1 8.1487e-11 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6509 | 1.6509 | 1.6509 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085054 | 0.085054 | 0.085054 | 0.0 | 4.37 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.2071 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 252585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252585 -11.91 -11.91 25.380585 -37.977233 37.784339 76.33465 -11.91 0 252600 -11.910067 -11.910067 -2.6579133 -1.9139931 -22.632715 16.572968 -11.910067 0 252700 -11.910076 -11.910076 0.018348552 0.013580042 -0.073372757 0.11483837 -11.910076 0 252800 -11.910076 -11.910076 -0.004763808 0.0046023764 -0.046558853 0.027665053 -11.910076 0 252900 -11.910076 -11.910076 -0.0007711125 0.00039523681 -0.0022104224 -0.0004981519 -11.910076 0 252907 -11.910076 -11.910076 -0.0019727654 -0.0044051053 -0.0030296974 0.0015165064 -11.910076 0 Loop time of 1.04964 on 1 procs for 322 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9100000922 -11.9100759891 -11.9100759891 Force two-norm initial, final = 0.044138 2.51294e-06 Force max component initial, final = 0.034276 1.97858e-06 Final line search alpha, max atom move = 1 1.97858e-06 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87475 | 0.87475 | 0.87475 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053699 | 0.053699 | 0.053699 | 0.0 | 5.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.04 Other | | 0.1206 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 252907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252907 -11.905489 -11.905489 48.820945 -40.63671 42.472768 144.62678 -11.905489 0 253000 -11.905746 -11.905746 -0.024629942 0.1526103 0.15539526 -0.38189539 -11.905746 0 253100 -11.905747 -11.905747 -0.081146735 0.32975163 -0.016647774 -0.55654406 -11.905747 0 253200 -11.905747 -11.905747 -0.047928383 -0.17667055 -0.013381765 0.046267164 -11.905747 0 253300 -11.905747 -11.905747 0.0097339027 0.027587797 0.047090092 -0.045476181 -11.905747 0 253400 -11.905747 -11.905747 -0.046690603 -0.073494009 -0.057664186 -0.008913614 -11.905747 0 253500 -11.905747 -11.905747 0.0060215751 0.0057945149 0.0037545495 0.0085156608 -11.905747 0 253600 -11.905747 -11.905747 -0.0026961772 -0.00039709639 -0.0013109902 -0.0063804451 -11.905747 0 253700 -11.905747 -11.905747 0.00010685694 0.00033102472 5.8368703e-05 -6.8822609e-05 -11.905747 0 253767 -11.905747 -11.905747 1.0523554e-05 1.0215516e-05 -1.1080797e-06 2.2463225e-05 -11.905747 0 Loop time of 2.62934 on 1 procs for 860 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 = -11.9054893962 -11.9057466177 -11.9057466177 Force two-norm initial, final = 0.0749583 1.2376e-08 Force max component initial, final = 0.064949 1.00871e-08 Final line search alpha, max atom move = 1 1.00871e-08 Iterations, force evaluations = 860 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2331 | 2.2331 | 2.2331 | 0.0 | 84.93 Neigh | 0.0041103 | 0.0041103 | 0.0041103 | 0.0 | 0.16 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 4.80 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.04 Other | | 0.2647 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 4 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 : 253767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253767 -11.901194 -11.901194 50.759814 10.760964 -2.7859011 144.30438 -11.901194 0 253800 -11.901432 -11.901432 -4.4436044 -5.8112342 -1.9103063 -5.6092727 -11.901432 0 253900 -11.901442 -11.901442 0.27648707 -0.027865572 -0.32092426 1.178251 -11.901442 0 254000 -11.901442 -11.901442 -0.23859078 -0.34799388 -0.18137704 -0.18640141 -11.901442 0 254100 -11.901442 -11.901442 0.0042052551 0.018412891 0.0055248529 -0.011321979 -11.901442 0 254188 -11.901442 -11.901442 -0.0006916807 -0.00061648752 8.0629264e-05 -0.0015391839 -11.901442 0 Loop time of 1.27696 on 1 procs for 421 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 = -11.9011942583 -11.9014423335 -11.9014423335 Force two-norm initial, final = 0.0700645 7.49551e-07 Force max component initial, final = 0.0648201 6.91355e-07 Final line search alpha, max atom move = 1 6.91355e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 81.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055225 | 0.055225 | 0.055225 | 0.0 | 4.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.04 Other | | 0.1802 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254188 -11.895274 -11.895274 68.027322 -33.089839 36.687658 200.48415 -11.895274 0 254200 -11.895647 -11.895647 6.9276715 -14.064022 17.364069 17.482967 -11.895647 0 254300 -11.895734 -11.895734 0.045251035 0.072694433 0.016415071 0.046643601 -11.895734 0 254400 -11.895734 -11.895734 0.024663123 0.027961867 0.019217373 0.026810128 -11.895734 0 254500 -11.895734 -11.895734 0.004419913 0.0085889513 0.003018781 0.0016520068 -11.895734 0 254504 -11.895734 -11.895734 0.00061974596 0.0024595784 -0.00057620836 -2.4132169e-05 -11.895734 0 Loop time of 0.975732 on 1 procs for 316 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 = -11.8952742809 -11.8957341555 -11.8957341555 Force two-norm initial, final = 0.099512 2.19201e-06 Force max component initial, final = 0.0900787 1.10565e-06 Final line search alpha, max atom move = 1 1.10565e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82255 | 0.82255 | 0.82255 | 0.0 | 84.30 Neigh | 0.003089 | 0.003089 | 0.003089 | 0.0 | 0.32 Comm | 0.049816 | 0.049816 | 0.049816 | 0.0 | 5.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.05 Other | | 0.09964 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 254504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254504 -11.889633 -11.889633 68.474644 -29.963078 33.22772 202.15929 -11.889633 0 254600 -11.890092 -11.890092 0.09883822 0.41879705 -0.057209304 -0.065073087 -11.890092 0 254700 -11.890092 -11.890092 0.0039545922 -0.019003237 -0.026590122 0.057457136 -11.890092 0 254800 -11.890092 -11.890092 0.011583952 0.010140441 0.010953611 0.013657805 -11.890092 0 254859 -11.890092 -11.890092 -2.0867294e-06 -0.00016621739 0.00020306518 -4.3107976e-05 -11.890092 0 Loop time of 1.09497 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8896332849 -11.8900921846 -11.8900921846 Force two-norm initial, final = 0.0997073 6.94538e-07 Force max component initial, final = 0.0908627 1.22343e-07 Final line search alpha, max atom move = 0.5 6.11717e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92217 | 0.92217 | 0.92217 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 3.49 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.134 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254859 -11.884601 -11.884601 61.773502 -27.319001 28.434816 184.20469 -11.884601 0 254900 -11.884963 -11.884963 -5.675045 -10.860322 -2.867819 -3.296994 -11.884963 0 255000 -11.88498 -11.88498 0.41103069 0.0017692315 0.6629856 0.56833723 -11.88498 0 255100 -11.88498 -11.88498 0.17132264 0.11821268 0.13489056 0.26086467 -11.88498 0 255200 -11.88498 -11.88498 0.14482029 0.3115773 0.075375981 0.047507597 -11.88498 0 255300 -11.88498 -11.88498 0.0065772518 0.039601164 -0.023287531 0.0034181217 -11.88498 0 255400 -11.88498 -11.88498 0.0011611057 0.00051908133 0.00044242816 0.0025218077 -11.88498 0 255500 -11.88498 -11.88498 2.5012466e-05 2.4052193e-05 5.9115901e-05 -8.1306962e-06 -11.88498 0 255571 -11.88498 -11.88498 -2.1768806e-07 1.5609259e-08 -2.5867188e-07 -4.1000156e-07 -11.88498 0 Loop time of 1.93391 on 1 procs for 712 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8846009205 -11.8849800052 -11.8849800052 Force two-norm initial, final = 0.0906961 5.37882e-09 Force max component initial, final = 0.0828228 1.03245e-09 Final line search alpha, max atom move = 0.5 5.16223e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 85.39 Neigh | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 0.15 Comm | 0.083491 | 0.083491 | 0.083491 | 0.0 | 4.32 Output | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.85 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.05 Other | | 0.1788 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 2 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 : 255571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255571 -11.880365 -11.880365 53.290124 -21.161075 23.544353 157.48709 -11.880365 0 255600 -11.880627 -11.880627 -2.9294518 0.51395258 -5.2625535 -4.0397546 -11.880627 0 255700 -11.880642 -11.880642 -0.11838659 0.1032046 -0.54873325 0.090368875 -11.880642 0 255800 -11.880642 -11.880642 0.16265016 0.080331708 0.24299218 0.16462659 -11.880642 0 255900 -11.880642 -11.880642 -0.0053697513 -0.024010203 -0.022243517 0.030144466 -11.880642 0 256000 -11.880642 -11.880642 0.0037055219 0.0062935163 0.0042171352 0.00060591407 -11.880642 0 256100 -11.880642 -11.880642 7.4404253e-05 -0.00013664369 -4.2136599e-06 0.00036407011 -11.880642 0 256200 -11.880642 -11.880642 -4.3745602e-05 -5.0181846e-05 -4.6860317e-05 -3.4194644e-05 -11.880642 0 256277 -11.880642 -11.880642 -1.2772087e-08 -6.1352759e-07 6.5133874e-07 -7.6127416e-08 -11.880642 0 Loop time of 2.19822 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8803649125 -11.8806417543 -11.8806417543 Force two-norm initial, final = 0.0772867 2.16894e-09 Force max component initial, final = 0.0708334 4.83217e-10 Final line search alpha, max atom move = 0.5 2.41609e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.7881 | 1.7881 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068819 | 0.068819 | 0.068819 | 0.0 | 3.13 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.04 Other | | 0.3402 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 256277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256277 -11.877027 -11.877027 41.632031 -17.766856 17.895041 124.76791 -11.877027 0 256300 -11.877188 -11.877188 -19.706702 -29.869603 -24.54605 -4.7044521 -11.877188 0 256400 -11.877202 -11.877202 -0.44503294 -0.92406521 -0.069852706 -0.34118091 -11.877202 0 256500 -11.877202 -11.877202 0.00048611448 0.0028894006 -0.0023030696 0.00087201247 -11.877202 0 256600 -11.877202 -11.877202 5.9704838e-05 4.894483e-05 6.7473002e-05 6.2696681e-05 -11.877202 0 256648 -11.877202 -11.877202 2.4394573e-05 1.2247493e-05 2.8260383e-05 3.2675842e-05 -11.877202 0 Loop time of 1.14777 on 1 procs for 371 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 = -11.8770270057 -11.8772022289 -11.8772022289 Force two-norm initial, final = 0.0612085 2.06498e-08 Force max component initial, final = 0.0561337 1.47008e-08 Final line search alpha, max atom move = 1 1.47008e-08 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 3.34 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.04 Other | | 0.1011 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256648 -11.874619 -11.874619 29.971042 -13.646611 12.912009 90.647727 -11.874619 0 256700 -11.87471 -11.87471 2.3019607 1.1658828 2.5031495 3.2368497 -11.87471 0 256800 -11.874712 -11.874712 0.075661698 -0.25045139 0.39728781 0.080148669 -11.874712 0 256900 -11.874712 -11.874712 -0.13615925 -0.38407343 0.0092559874 -0.033660309 -11.874712 0 257000 -11.874712 -11.874712 0.020628459 0.0028501176 0.025845525 0.033189736 -11.874712 0 257100 -11.874712 -11.874712 0.0054441231 0.011286745 0.0063506343 -0.0013050102 -11.874712 0 257119 -11.874712 -11.874712 0.0040946586 0.0047949534 0.0025574016 0.0049316208 -11.874712 0 Loop time of 1.43276 on 1 procs for 471 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 = -11.874619302 -11.8747121006 -11.8747121006 Force two-norm initial, final = 0.0444492 3.65714e-06 Force max component initial, final = 0.0407925 2.21926e-06 Final line search alpha, max atom move = 1 2.21926e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041139 | 0.041139 | 0.041139 | 0.0 | 2.87 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.04 Other | | 0.1811 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 257119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257119 -11.873162 -11.873162 17.923146 -7.4531294 7.2462461 53.976321 -11.873162 0 257200 -11.873196 -11.873196 0.18385272 1.2042 -0.13823409 -0.51440772 -11.873196 0 257300 -11.873197 -11.873197 -0.040418186 -0.18220973 0.20675422 -0.14579905 -11.873197 0 257400 -11.873197 -11.873197 -0.058780471 0.0012763271 -0.10685202 -0.070765716 -11.873197 0 257500 -11.873197 -11.873197 0.0028532964 0.0018522167 0.00029147496 0.0064161977 -11.873197 0 257600 -11.873197 -11.873197 -0.00011539333 8.6554875e-06 5.8837681e-05 -0.00041367316 -11.873197 0 257700 -11.873197 -11.873197 0.00011863316 -0.00017937248 3.5964094e-05 0.00049930787 -11.873197 0 257800 -11.873197 -11.873197 -5.0734016e-06 1.7966213e-06 2.1351159e-06 -1.9151942e-05 -11.873197 0 257825 -11.873197 -11.873197 6.7552619e-10 3.0477803e-07 -2.8681428e-07 -1.5937173e-08 -11.873197 0 Loop time of 2.24096 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8731623808 -11.87319657 -11.87319657 Force two-norm initial, final = 0.0264518 6.34087e-10 Force max component initial, final = 0.0242942 1.37194e-10 Final line search alpha, max atom move = 0.5 6.8597e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9561 | 1.9561 | 1.9561 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070174 | 0.070174 | 0.070174 | 0.0 | 3.13 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.017116 | 0.017116 | 0.017116 | 0.0 | 0.76 Other | | 0.1974 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 257825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257825 -11.872655 -11.872655 5.7889453 -3.4200932 2.4818738 18.305055 -11.872655 0 257900 -11.872659 -11.872659 0.028605383 -0.0097205796 0.13246975 -0.036933022 -11.872659 0 258000 -11.872659 -11.872659 0.0090116566 0.016159139 0.013163081 -0.0022872504 -11.872659 0 258100 -11.872659 -11.872659 0.0024657536 0.0081563047 0.00040840679 -0.0011674506 -11.872659 0 258180 -11.872659 -11.872659 -1.0276488e-06 6.1267196e-05 -0.00011162441 4.7274272e-05 -11.872659 0 Loop time of 0.763098 on 1 procs for 355 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8726547507 -11.872659038 -11.872659038 Force two-norm initial, final = 0.00907768 2.23963e-07 Force max component initial, final = 0.0082398 5.0248e-08 Final line search alpha, max atom move = 0.5 2.5124e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65502 | 0.65502 | 0.65502 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 3.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.06 Other | | 0.08436 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258180 -11.873095 -11.873095 -5.0123187 2.0201528 -2.139739 -14.91737 -11.873095 0 258200 -11.873097 -11.873097 -0.92959661 -0.46636358 1.6938782 -4.0163044 -11.873097 0 258300 -11.873098 -11.873098 -0.0098240896 -0.0033960083 0.0041988438 -0.030275104 -11.873098 0 258400 -11.873098 -11.873098 -6.596635e-05 -4.8591687e-05 -5.7698388e-05 -9.1608977e-05 -11.873098 0 258500 -11.873098 -11.873098 -6.7112123e-06 -9.2875731e-06 -1.2474384e-05 1.6283205e-06 -11.873098 0 258535 -11.873098 -11.873098 -1.1425481e-09 -8.3555229e-09 -2.5177153e-09 7.445594e-09 -11.873098 0 Loop time of 1.13436 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8730950125 -11.8730976981 -11.8730976981 Force two-norm initial, final = 0.00730172 4.30809e-10 Force max component initial, final = 0.00671511 8.54942e-11 Final line search alpha, max atom move = 0.5 4.27471e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94056 | 0.94056 | 0.94056 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090747 | 0.090747 | 0.090747 | 0.0 | 8.00 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.1025 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 258535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258535 -11.874483 -11.874483 -15.699426 7.7915432 -6.6078734 -48.281947 -11.874483 0 258600 -11.87451 -11.87451 1.4924541 1.5821498 2.8634293 0.031783307 -11.87451 0 258700 -11.874511 -11.874511 0.36166634 0.83132878 0.055764831 0.19790542 -11.874511 0 258800 -11.874511 -11.874511 0.12611817 0.062155476 0.078882542 0.23731649 -11.874511 0 258900 -11.874511 -11.874511 -0.018459095 -0.029095032 -0.022685156 -0.0035970985 -11.874511 0 259000 -11.874511 -11.874511 0.00048212577 0.00055252335 0.0004843954 0.00040945855 -11.874511 0 259043 -11.874511 -11.874511 -1.6957511e-06 -6.4870904e-05 -6.8902439e-06 6.6673894e-05 -11.874511 0 Loop time of 1.44886 on 1 procs for 508 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 = -11.874482793 -11.8745110961 -11.8745110961 Force two-norm initial, final = 0.0237 4.40659e-08 Force max component initial, final = 0.0217336 3.00128e-08 Final line search alpha, max atom move = 1 3.00128e-08 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 3.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.04 Other | | 0.1953 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 259043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259043 -11.876814 -11.876814 -26.602752 11.831893 -11.090419 -80.54973 -11.876814 0 259100 -11.876894 -11.876894 1.6544132 7.7299565 -3.1075246 0.34080761 -11.876894 0 259200 -11.876894 -11.876894 -0.34679283 -0.06843166 -0.42750989 -0.54443695 -11.876894 0 259300 -11.876894 -11.876894 -0.018696126 -0.036975813 -0.013926791 -0.0051857754 -11.876894 0 259400 -11.876894 -11.876894 0.00055247958 -0.0071011704 -0.0024772086 0.011235818 -11.876894 0 259500 -11.876894 -11.876894 0.00050472537 0.00077218368 -0.00013776023 0.00087975266 -11.876894 0 259600 -11.876894 -11.876894 0.00014465076 -0.00035963271 0.00041482921 0.00037875576 -11.876894 0 259700 -11.876894 -11.876894 8.5075953e-06 1.3730849e-05 -4.5075166e-05 5.6867102e-05 -11.876894 0 259800 -11.876894 -11.876894 -3.972972e-05 -4.6309392e-05 -1.613305e-05 -5.6746718e-05 -11.876894 0 259900 -11.876894 -11.876894 -1.1594074e-05 -1.2867089e-05 -9.8399695e-06 -1.2075164e-05 -11.876894 0 259947 -11.876894 -11.876894 1.6707576e-07 5.236387e-07 -7.1138194e-07 6.8897052e-07 -11.876894 0 Loop time of 2.59516 on 1 procs for 904 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8768142837 -11.8768943384 -11.8768943384 Force two-norm initial, final = 0.0394633 6.03363e-10 Force max component initial, final = 0.0362552 3.20143e-10 Final line search alpha, max atom move = 1 3.20143e-10 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077599 | 0.077599 | 0.077599 | 0.0 | 2.99 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.04 Other | | 0.2492 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259947 -11.880077 -11.880077 -36.699632 14.944668 -15.052636 -109.99093 -11.880077 0 260000 -11.880227 -11.880227 5.0032643 17.846787 -5.319603 2.4826084 -11.880227 0 260100 -11.88023 -11.88023 0.17744817 0.017295761 0.29807408 0.21697467 -11.88023 0 260200 -11.88023 -11.88023 -0.017918011 -0.01270823 -0.015241943 -0.025803859 -11.88023 0 260300 -11.88023 -11.88023 -0.00014858291 -0.00080304325 0.011027223 -0.010669929 -11.88023 0 260400 -11.88023 -11.88023 0.0007682873 0.00084652912 0.00089946634 0.00055886645 -11.88023 0 260500 -11.88023 -11.88023 9.9669808e-05 0.00010757684 7.4273032e-05 0.00011715955 -11.88023 0 260600 -11.88023 -11.88023 0.00023614408 -2.7692725e-05 0.00049123245 0.00024489252 -11.88023 0 260654 -11.88023 -11.88023 6.2500651e-07 1.3281501e-06 1.1383575e-06 -5.9148802e-07 -11.88023 0 Loop time of 2.21886 on 1 procs for 707 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8800766643 -11.8802304877 -11.8802304877 Force two-norm initial, final = 0.0538717 3.50253e-08 Force max component initial, final = 0.0494984 6.96028e-09 Final line search alpha, max atom move = 0.5 3.48014e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088473 | 0.088473 | 0.088473 | 0.0 | 3.99 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.04 Other | | 0.2422 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260654 -11.884232 -11.884232 -45.456373 19.211551 -18.777645 -136.80302 -11.884232 0 260700 -11.884468 -11.884468 -0.51477386 -2.5331284 2.757765 -1.7689582 -11.884468 0 260800 -11.884475 -11.884475 -0.16293823 -0.339141 0.01487125 -0.16454494 -11.884475 0 260900 -11.884475 -11.884475 -0.058209305 0.067320473 -0.18955522 -0.052393164 -11.884475 0 261000 -11.884475 -11.884475 -0.032120524 -0.124842 0.054297999 -0.025817572 -11.884475 0 261100 -11.884475 -11.884475 -0.00037777276 -0.00069093096 -0.00095696767 0.00051458036 -11.884475 0 261175 -11.884475 -11.884475 7.4750618e-06 1.8964186e-05 6.8040984e-06 -3.3430994e-06 -11.884475 0 Loop time of 1.66795 on 1 procs for 521 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8842323333 -11.884475291 -11.884475291 Force two-norm initial, final = 0.0670782 9.38431e-09 Force max component initial, final = 0.0615502 8.52947e-09 Final line search alpha, max atom move = 1 8.52947e-09 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 86.13 Neigh | 0.017939 | 0.017939 | 0.017939 | 0.0 | 1.08 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 1.99 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.04 Other | | 0.1794 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 2 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 : 261175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261175 -11.889179 -11.889179 -53.500156 23.183904 -23.977344 -159.70703 -11.889179 0 261200 -11.889489 -11.889489 0.75374739 -4.3928031 3.1904867 3.4635586 -11.889489 0 261300 -11.889515 -11.889515 -0.18052263 -0.62554866 -0.27563818 0.35961894 -11.889515 0 261400 -11.889515 -11.889515 0.056287997 0.036813195 0.046800003 0.085250793 -11.889515 0 261500 -11.889515 -11.889515 0.013964433 0.010571525 0.013717426 0.017604348 -11.889515 0 261530 -11.889515 -11.889515 0.0074696278 0.0095160537 0.0084884627 0.0044043669 -11.889515 0 Loop time of 1.06036 on 1 procs for 355 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8891788064 -11.8895149624 -11.8895149624 Force two-norm initial, final = 0.0784811 6.08349e-06 Force max component initial, final = 0.071835 4.27849e-06 Final line search alpha, max atom move = 1 4.27849e-06 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85166 | 0.85166 | 0.85166 | 0.0 | 80.32 Neigh | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 0.39 Comm | 0.083747 | 0.083747 | 0.083747 | 0.0 | 7.90 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.04 Other | | 0.1203 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 4 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 : 261530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261530 -11.894712 -11.894712 -60.006527 25.134066 -28.235537 -176.91811 -11.894712 0 261600 -11.895121 -11.895121 -1.7655022 -4.1254573 -0.9754384 -0.19561079 -11.895121 0 261700 -11.895123 -11.895123 0.52539604 0.92481667 0.45817286 0.19319858 -11.895123 0 261800 -11.895123 -11.895123 -0.18185928 -0.2498376 0.056101829 -0.35184207 -11.895123 0 261900 -11.895123 -11.895123 -0.050054711 -0.10515507 -0.021742755 -0.023266305 -11.895123 0 262000 -11.895123 -11.895123 0.019390907 0.0005080554 0.029420074 0.02824459 -11.895123 0 262100 -11.895123 -11.895123 0.0010691756 0.006125811 0.002900676 -0.0058189603 -11.895123 0 262200 -11.895123 -11.895123 -0.00086867523 -0.00048583137 -0.0014187552 -0.00070143912 -11.895123 0 262236 -11.895123 -11.895123 -8.074923e-08 2.5064572e-05 1.067417e-06 -2.6374237e-05 -11.895123 0 Loop time of 1.88712 on 1 procs for 706 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.894711994 -11.8951228537 -11.8951228537 Force two-norm initial, final = 0.0869135 7.99986e-08 Force max component initial, final = 0.0795503 1.66116e-08 Final line search alpha, max atom move = 0.5 8.30578e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 85.44 Neigh | 0.0067778 | 0.0067778 | 0.0067778 | 0.0 | 0.36 Comm | 0.087866 | 0.087866 | 0.087866 | 0.0 | 4.66 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.05 Other | | 0.1789 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 6 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 : 262236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262236 -11.900449 -11.900449 -59.451302 28.150957 -31.043417 -175.46145 -11.900449 0 262300 -11.900863 -11.900863 5.0752804 1.2413871 8.3866409 5.5978133 -11.900863 0 262400 -11.900869 -11.900869 -0.70953525 -0.075380535 -1.2729802 -0.78024498 -11.900869 0 262500 -11.90087 -11.90087 -0.084888839 -0.20639154 0.48195218 -0.53022716 -11.90087 0 262600 -11.90087 -11.90087 -0.0060176427 -0.091813064 0.0074098247 0.066350311 -11.90087 0 262700 -11.90087 -11.90087 -0.0070554771 -0.006835459 -0.0048113817 -0.0095195907 -11.90087 0 262800 -11.90087 -11.90087 -8.6335598e-05 0.00018184833 0.001619722 -0.0020605771 -11.90087 0 262863 -11.90087 -11.90087 0.0013005406 0.00078083744 0.0018977318 0.0012230526 -11.90087 0 Loop time of 1.72979 on 1 procs for 627 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9004485481 -11.9008695922 -11.9008695922 Force two-norm initial, final = 0.0868599 1.09016e-06 Force max component initial, final = 0.0788669 8.52771e-07 Final line search alpha, max atom move = 1 8.52771e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 88.63 Neigh | 0.002569 | 0.002569 | 0.002569 | 0.0 | 0.15 Comm | 0.042062 | 0.042062 | 0.042062 | 0.0 | 2.43 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.05 Other | | 0.1509 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 2 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 : 262863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262863 -11.905705 -11.905705 -53.32096 29.592367 -32.357877 -157.19737 -11.905705 0 262900 -11.906037 -11.906037 3.0609646 3.8903449 2.5837122 2.7088367 -11.906037 0 263000 -11.906049 -11.906049 0.34935368 0.11331062 0.66989631 0.26485411 -11.906049 0 263100 -11.906049 -11.906049 0.024981105 0.072996447 -0.0024622712 0.0044091385 -11.906049 0 263200 -11.906049 -11.906049 0.0042882087 0.0054203596 -0.0037326532 0.01117692 -11.906049 0 263300 -11.906049 -11.906049 7.1386952e-05 0.00017947959 1.222665e-06 3.3458597e-05 -11.906049 0 263400 -11.906049 -11.906049 6.7989393e-06 1.7185467e-05 -4.0024871e-06 7.2138379e-06 -11.906049 0 263500 -11.906049 -11.906049 1.9348237e-06 1.6314799e-06 1.2253317e-06 2.9476595e-06 -11.906049 0 263600 -11.906049 -11.906049 8.9679797e-09 1.8803008e-08 1.7529045e-08 -9.4281137e-09 -11.906049 0 263639 -11.906049 -11.906049 -1.6002724e-08 -3.3668826e-08 -6.7713841e-08 5.3374496e-08 -11.906049 0 Loop time of 2.02267 on 1 procs for 776 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 = -11.9057049154 -11.9060487946 -11.9060487946 Force two-norm initial, final = 0.0785622 5.07523e-11 Force max component initial, final = 0.0706329 3.04193e-11 Final line search alpha, max atom move = 1 3.04193e-11 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 83.47 Neigh | 0.0062346 | 0.0062346 | 0.0062346 | 0.0 | 0.31 Comm | 0.096339 | 0.096339 | 0.096339 | 0.0 | 4.76 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.05 Other | | 0.2303 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 5 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 : 263639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263639 -11.909524 -11.909524 -38.403808 29.252076 -31.839906 -112.62359 -11.909524 0 263700 -11.909696 -11.909696 -3.5609891 -2.1315096 -4.1672291 -4.3842286 -11.909696 0 263800 -11.909699 -11.909699 -0.0019989256 0.12342589 -0.039564359 -0.08985831 -11.909699 0 263900 -11.909699 -11.909699 0.0050983619 0.0032006764 0.0080299063 0.0040645029 -11.909699 0 264000 -11.909699 -11.909699 1.3070013e-05 1.3614909e-05 1.1055857e-05 1.4539274e-05 -11.909699 0 264087 -11.909699 -11.909699 3.5448429e-08 1.5804869e-08 6.2679539e-08 2.7860878e-08 -11.909699 0 Loop time of 1.40914 on 1 procs for 448 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9095240222 -11.9096985573 -11.9096985573 Force two-norm initial, final = 0.0578656 1.27697e-10 Force max component initial, final = 0.0505892 2.81522e-11 Final line search alpha, max atom move = 0.5 1.40761e-11 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 2.03 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.04 Other | | 0.1236 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 264087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264087 -11.910791 -11.910791 -11.846621 27.654751 -26.861091 -36.333524 -11.910791 0 264100 -11.910807 -11.910807 2.0134244 2.0226776 0.88529229 3.1323032 -11.910807 0 264200 -11.91081 -11.91081 -0.11088771 -0.12765329 -0.19873216 -0.0062776904 -11.91081 0 264300 -11.91081 -11.91081 -0.076043164 -0.16157346 -0.045603839 -0.02095219 -11.91081 0 264400 -11.91081 -11.91081 -0.028355445 -0.017884433 -0.039449046 -0.027732856 -11.91081 0 264500 -11.91081 -11.91081 0.0002769182 -0.00021005641 -3.8289946e-05 0.001079101 -11.91081 0 264559 -11.91081 -11.91081 -0.00012938132 -0.00035106324 -2.1650441e-05 -1.5430277e-05 -11.91081 0 Loop time of 1.47158 on 1 procs for 472 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9107907177 -11.910809705 -11.910809705 Force two-norm initial, final = 0.0246885 1.58698e-07 Force max component initial, final = 0.0163172 1.57631e-07 Final line search alpha, max atom move = 1 1.57631e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044947 | 0.044947 | 0.044947 | 0.0 | 3.05 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.04 Other | | 0.1975 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 264559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264559 -11.908768 -11.908768 22.9598 23.903786 -18.526824 63.502437 -11.908768 0 264600 -11.908817 -11.908817 -1.3437628 1.2215478 4.1334708 -9.3863071 -11.908817 0 264700 -11.908819 -11.908819 -0.062228152 -0.059585511 -0.03373115 -0.093367797 -11.908819 0 264800 -11.908819 -11.908819 1.866864e-05 -0.0018195206 0.00022446962 0.0016510569 -11.908819 0 264900 -11.908819 -11.908819 0.00011763156 0.00027953028 0.00071065955 -0.00063729515 -11.908819 0 264914 -11.908819 -11.908819 4.1584785e-07 -3.6999947e-05 2.6980297e-05 1.1267193e-05 -11.908819 0 Loop time of 1.10643 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9087683536 -11.9088186777 -11.9088186777 Force two-norm initial, final = 0.03359 4.43632e-08 Force max component initial, final = 0.0285168 1.66167e-08 Final line search alpha, max atom move = 0.5 8.30834e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92576 | 0.92576 | 0.92576 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 3.37 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.04 Other | | 0.1428 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 264914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264914 -11.903654 -11.903654 56.770745 15.885182 -8.0903829 162.51744 -11.903654 0 265000 -11.903967 -11.903967 1.7318524 1.7534841 4.122645 -0.68057183 -11.903967 0 265100 -11.903969 -11.903969 -0.042983152 0.056745418 0.12747865 -0.31317352 -11.903969 0 265200 -11.903969 -11.903969 -0.016656146 -0.11378372 0.071974597 -0.0081593104 -11.903969 0 265300 -11.903969 -11.903969 0.010698712 0.013657685 0.015075047 0.0033634053 -11.903969 0 265392 -11.903969 -11.903969 0.012057863 0.013562039 0.013438298 0.0091732509 -11.903969 0 Loop time of 1.50949 on 1 procs for 478 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9036536896 -11.9039691228 -11.9039691228 Force two-norm initial, final = 0.0791465 9.55759e-06 Force max component initial, final = 0.0729895 6.09297e-06 Final line search alpha, max atom move = 1 6.09297e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 86.94 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.98 Comm | 0.030058 | 0.030058 | 0.030058 | 0.0 | 1.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1514 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 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 : 265392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265392 -11.896513 -11.896513 83.176561 7.4621936 1.0403287 241.02716 -11.896513 0 265400 -11.897011 -11.897011 -60.596946 -109.76939 -129.54782 57.526369 -11.897011 0 265500 -11.897166 -11.897166 -0.51454079 -0.73882237 -1.3998397 0.59503968 -11.897166 0 265600 -11.897167 -11.897167 -0.014484165 -0.024278004 -0.016998459 -0.0021760331 -11.897167 0 265700 -11.897167 -11.897167 -0.0041228423 -0.004517252 -0.012681337 0.0048300619 -11.897167 0 265800 -11.897167 -11.897167 0.0016493 -0.0015329645 -0.0015360007 0.0080168652 -11.897167 0 265803 -11.897167 -11.897167 -0.0004688256 -0.0012921362 -0.0017169526 0.001602612 -11.897167 0 Loop time of 1.30161 on 1 procs for 411 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.896513415 -11.8971668595 -11.8971668595 Force two-norm initial, final = 0.116607 1.35975e-06 Force max component initial, final = 0.10828 7.71627e-07 Final line search alpha, max atom move = 1 7.71627e-07 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 86.33 Neigh | 0.039602 | 0.039602 | 0.039602 | 0.0 | 3.04 Comm | 0.038916 | 0.038916 | 0.038916 | 0.0 | 2.99 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.04 Other | | 0.0987 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 10 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 : 265803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265803 -11.888623 -11.888623 93.765469 -4.578913 6.2609267 279.61439 -11.888623 0 265900 -11.88948 -11.88948 -0.62074093 -0.92094336 -1.1129044 0.171625 -11.88948 0 266000 -11.889481 -11.889481 0.32578463 0.27708455 0.51301061 0.18725872 -11.889481 0 266100 -11.889481 -11.889481 0.025288338 -0.019786942 0.087676256 0.0079757012 -11.889481 0 266200 -11.889481 -11.889481 0.019868366 0.021110239 0.026177891 0.012316969 -11.889481 0 266300 -11.889481 -11.889481 -0.018506977 -0.025725725 -0.017150471 -0.012644734 -11.889481 0 266400 -11.889481 -11.889481 0.0086957325 0.0092585755 0.003961189 0.012867433 -11.889481 0 266500 -11.889481 -11.889481 -0.0013790438 -0.001450942 -0.00061506453 -0.0020711248 -11.889481 0 266600 -11.889481 -11.889481 -0.001529894 -0.00027486362 -0.001070582 -0.0032442364 -11.889481 0 266700 -11.889481 -11.889481 -4.5129986e-05 0.00011738407 -4.1969911e-05 -0.00021080412 -11.889481 0 266800 -11.889481 -11.889481 -3.7617486e-07 -4.005294e-07 1.7347129e-06 -2.4627081e-06 -11.889481 0 266900 -11.889481 -11.889481 2.065828e-07 4.3174931e-07 4.1679772e-07 -2.2879865e-07 -11.889481 0 266994 -11.889481 -11.889481 9.5797085e-09 -1.5134573e-08 9.0942206e-09 3.4779478e-08 -11.889481 0 Loop time of 3.86436 on 1 procs for 1191 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 = -11.8886226566 -11.8894813694 -11.8894813694 Force two-norm initial, final = 0.135291 1.76634e-11 Force max component initial, final = 0.125667 1.56297e-11 Final line search alpha, max atom move = 1 1.56297e-11 Iterations, force evaluations = 1191 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1978 | 3.1978 | 3.1978 | 0.0 | 82.75 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 0.32 Comm | 0.27105 | 0.27105 | 0.27105 | 0.0 | 7.01 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.04 Other | | 0.3813 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 11 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 : 266994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266994 -11.880856 -11.880856 96.753327 -9.7384021 9.2805405 290.71784 -11.880856 0 267000 -11.881481 -11.881481 -9.6411633 -10.770437 1.0000944 -19.153147 -11.881481 0 267100 -11.881755 -11.881755 0.21944041 0.87854661 -1.3744361 1.1542107 -11.881755 0 267200 -11.881755 -11.881755 0.017384008 0.20672176 -0.14159174 -0.012977996 -11.881755 0 267300 -11.881755 -11.881755 0.00469015 0.0031939785 0.007843027 0.0030334444 -11.881755 0 267349 -11.881755 -11.881755 6.8213914e-07 -8.0104255e-06 1.1384951e-05 -1.328108e-06 -11.881755 0 Loop time of 0.544065 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8808562723 -11.8817552565 -11.8817552565 Force two-norm initial, final = 0.140484 2.56058e-08 Force max component initial, final = 0.13072 6.18604e-09 Final line search alpha, max atom move = 0.5 3.09302e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46203 | 0.46203 | 0.46203 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 4.20 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.05859 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267349 -11.873707 -11.873707 91.31948 -14.340367 10.22379 278.07502 -11.873707 0 267400 -11.874501 -11.874501 -13.911902 -15.433733 -2.1624585 -24.139515 -11.874501 0 267500 -11.87452 -11.87452 -0.10315109 -0.24321074 -0.26489965 0.19865712 -11.87452 0 267600 -11.87452 -11.87452 -0.056790535 -0.093915555 -0.085207618 0.0087515696 -11.87452 0 267700 -11.87452 -11.87452 -0.0034618106 -0.0011814973 0.0036357409 -0.012839675 -11.87452 0 267800 -11.87452 -11.87452 -0.0023273336 -0.0069979052 -0.008732409 0.0087483133 -11.87452 0 267900 -11.87452 -11.87452 0.0051012819 0.0055223821 0.0060806619 0.0037008018 -11.87452 0 268000 -11.87452 -11.87452 -0.00021219307 6.2236122e-05 3.5919782e-06 -0.0007024073 -11.87452 0 268069 -11.87452 -11.87452 1.8569503e-06 -3.0356734e-06 5.4851346e-06 3.1213896e-06 -11.87452 0 Loop time of 1.57685 on 1 procs for 720 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8737074206 -11.8745196591 -11.8745196591 Force two-norm initial, final = 0.134301 1.84523e-08 Force max component initial, final = 0.125098 4.45068e-09 Final line search alpha, max atom move = 0.5 2.22534e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 82.77 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.13 Comm | 0.07908 | 0.07908 | 0.07908 | 0.0 | 5.02 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1894 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 2 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 : 268069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268069 -11.867415 -11.867415 81.881447 -16.754601 9.2925553 253.10639 -11.867415 0 268100 -11.86804 -11.86804 -4.4021822 0.12828555 2.099957 -15.434789 -11.86804 0 268200 -11.868081 -11.868081 -0.35898711 -0.41261406 -0.31056423 -0.35378302 -11.868081 0 268300 -11.868081 -11.868081 -0.00067562582 -0.015062004 -0.0093813895 0.022416516 -11.868081 0 268400 -11.868081 -11.868081 4.4569025e-05 0.00029146292 -0.00044234517 0.00028458933 -11.868081 0 268424 -11.868081 -11.868081 -3.0862591e-08 -3.7430865e-07 -4.4587129e-06 4.7404338e-06 -11.868081 0 Loop time of 0.621716 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.867414701 -11.8680811962 -11.8680811962 Force two-norm initial, final = 0.122109 4.15648e-08 Force max component initial, final = 0.113922 9.84212e-09 Final line search alpha, max atom move = 0.5 4.92106e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50942 | 0.50942 | 0.50942 | 0.0 | 81.94 Neigh | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.39 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 3.82 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.07 Other | | 0.08557 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 2 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 : 268424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268424 -11.862069 -11.862069 70.025127 -16.425066 8.4433232 218.05712 -11.862069 0 268500 -11.862566 -11.862566 -1.4300539 1.2845978 -4.1327249 -1.4420347 -11.862566 0 268600 -11.862569 -11.862569 0.17308441 -0.30618132 0.4880038 0.33743076 -11.862569 0 268700 -11.862569 -11.862569 0.00031954128 0.00080533586 0.0005668376 -0.00041354962 -11.862569 0 268800 -11.862569 -11.862569 -0.00035535825 -0.00069270419 -0.00068884509 0.00031547452 -11.862569 0 268900 -11.862569 -11.862569 2.7423299e-05 2.4134956e-05 2.3700983e-05 3.4433958e-05 -11.862569 0 269000 -11.862569 -11.862569 -1.7078079e-06 5.3408788e-07 3.4245448e-07 -5.9999661e-06 -11.862569 0 269100 -11.862569 -11.862569 -7.1967344e-08 -3.4882176e-07 -3.281052e-07 4.6102493e-07 -11.862569 0 269149 -11.862569 -11.862569 3.6743583e-09 7.2295425e-09 1.0168063e-08 -6.3745302e-09 -11.862569 0 Loop time of 1.54944 on 1 procs for 725 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 = -11.8620686069 -11.8625686768 -11.8625686768 Force two-norm initial, final = 0.105229 7.45404e-12 Force max component initial, final = 0.0981923 4.58041e-12 Final line search alpha, max atom move = 1 4.58041e-12 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 81.89 Neigh | 0.0065851 | 0.0065851 | 0.0065851 | 0.0 | 0.42 Comm | 0.064288 | 0.064288 | 0.064288 | 0.0 | 4.15 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.2085 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 5 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 : 269149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269149 -11.857659 -11.857659 57.405856 -16.30378 7.8144631 180.70689 -11.857659 0 269200 -11.858 -11.858 3.6621424 4.1142467 9.7039202 -2.8317396 -11.858 0 269300 -11.858008 -11.858008 -0.099259672 -0.91388682 0.63234 -0.016232187 -11.858008 0 269400 -11.858008 -11.858008 -0.0043164603 -0.0043957136 -0.0036929431 -0.0048607242 -11.858008 0 269500 -11.858008 -11.858008 -4.7207304e-05 -4.9815285e-05 -7.6916505e-05 -1.4890122e-05 -11.858008 0 269504 -11.858008 -11.858008 1.4640573e-07 2.9636435e-07 -1.0357874e-06 1.1786403e-06 -11.858008 0 Loop time of 0.755868 on 1 procs for 355 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8576593906 -11.8580078794 -11.8580078794 Force two-norm initial, final = 0.0872868 3.01429e-08 Force max component initial, final = 0.0814065 5.40322e-09 Final line search alpha, max atom move = 0.5 2.70161e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64612 | 0.64612 | 0.64612 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 3.30 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.08413 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269504 -11.854169 -11.854169 45.671108 -13.267984 5.9300124 144.3513 -11.854169 0 269600 -11.854389 -11.854389 2.9576729 2.4277721 5.7428334 0.70241302 -11.854389 0 269700 -11.854392 -11.854392 -0.85875766 -1.6292848 1.1846624 -2.1316506 -11.854392 0 269800 -11.854392 -11.854392 0.02324981 0.038447622 0.44211359 -0.41081178 -11.854392 0 269900 -11.854393 -11.854393 -0.0018241729 -0.01340088 -0.0096231525 0.017551514 -11.854393 0 270000 -11.854393 -11.854393 -0.0048817683 -0.0088470273 0.00059797366 -0.0063962514 -11.854393 0 270100 -11.854393 -11.854393 -9.0046359e-06 -4.9724576e-08 -2.1322966e-05 -5.6412175e-06 -11.854393 0 270200 -11.854393 -11.854393 -2.6063238e-08 -2.7060668e-07 1.6605794e-08 1.7581117e-07 -11.854393 0 270300 -11.854393 -11.854393 1.304064e-08 2.2082223e-08 2.5796176e-08 -8.75648e-09 -11.854393 0 270388 -11.854393 -11.854393 -4.8050443e-10 -3.7922865e-09 -1.9204108e-09 4.271184e-09 -11.854393 0 Loop time of 2.12656 on 1 procs for 884 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8541693247 -11.8543926732 -11.8543926732 Force two-norm initial, final = 0.0696431 5.14189e-12 Force max component initial, final = 0.0650512 1.92479e-12 Final line search alpha, max atom move = 1 1.92479e-12 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8274 | 1.8274 | 1.8274 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077215 | 0.077215 | 0.077215 | 0.0 | 3.63 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.06 Other | | 0.2204 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270388 -11.851576 -11.851576 34.015693 -10.680665 5.3165253 107.41122 -11.851576 0 270400 -11.851677 -11.851677 12.314746 21.50786 9.2790195 6.1573572 -11.851677 0 270500 -11.8517 -11.8517 -0.81697728 -1.1442781 -0.21214892 -1.0945048 -11.8517 0 270600 -11.851701 -11.851701 0.14727618 0.37458039 -0.050783199 0.11803133 -11.851701 0 270700 -11.851701 -11.851701 0.0012148378 0.0073706294 -0.0028580638 -0.00086805213 -11.851701 0 270792 -11.851701 -11.851701 -0.00077274484 0.00043263845 -0.00058244219 -0.0021684308 -11.851701 0 Loop time of 1.43252 on 1 procs for 404 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 = -11.8515759859 -11.851701324 -11.851701324 Force two-norm initial, final = 0.0518428 1.03405e-06 Force max component initial, final = 0.0484181 9.77472e-07 Final line search alpha, max atom move = 1 9.77472e-07 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 2.05 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.04 Other | | 0.1697 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270792 -11.849853 -11.849853 21.913968 -8.0552296 2.6643358 71.132796 -11.849853 0 270800 -11.849894 -11.849894 -9.3685558 22.980285 -41.502093 -9.583859 -11.849894 0 270900 -11.849908 -11.849908 0.50465609 0.60481104 0.39542653 0.51373068 -11.849908 0 271000 -11.849908 -11.849908 0.28805626 0.28141333 0.29388813 0.28886733 -11.849908 0 271100 -11.849909 -11.849909 0.019356758 0.056183124 -0.010843815 0.012730964 -11.849909 0 271175 -11.849909 -11.849909 0.0010507431 0.001113541 0.0010839542 0.00095473428 -11.849909 0 Loop time of 0.661018 on 1 procs for 383 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8498527435 -11.8499085461 -11.8499085461 Force two-norm initial, final = 0.0343476 1.54498e-06 Force max component initial, final = 0.0320716 5.02141e-07 Final line search alpha, max atom move = 0.5 2.51071e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 3.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.06 Other | | 0.0641 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271175 -11.848979 -11.848979 12.367963 -2.1605804 1.9351416 37.329327 -11.848979 0 271200 -11.848993 -11.848993 3.2062149 5.945179 3.8119277 -0.1384619 -11.848993 0 271300 -11.848994 -11.848994 0.0082292638 0.033896898 0.003274079 -0.012483186 -11.848994 0 271400 -11.848994 -11.848994 0.0012782494 0.0035027984 0.0047011155 -0.0043691658 -11.848994 0 271500 -11.848994 -11.848994 0.0010946181 -8.3696175e-05 0.0094458242 -0.0060782736 -11.848994 0 271600 -11.848994 -11.848994 1.3615269e-05 0.00018136834 -3.6850592e-05 -0.00010367194 -11.848994 0 271700 -11.848994 -11.848994 4.5907627e-06 6.4120478e-06 1.5008578e-06 5.8593825e-06 -11.848994 0 271723 -11.848994 -11.848994 1.4481177e-09 -1.0097155e-07 -4.3827609e-08 1.4914352e-07 -11.848994 0 Loop time of 1.68234 on 1 procs for 548 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8489791061 -11.8489941259 -11.8489941259 Force two-norm initial, final = 0.0178983 1.60387e-10 Force max component initial, final = 0.0168331 6.72543e-11 Final line search alpha, max atom move = 1 6.72543e-11 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 2.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.04 Other | | 0.1771 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 271723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271723 -11.848949 -11.848949 0.16279263 -0.41866848 -0.082508931 0.9895553 -11.848949 0 271800 -11.848949 -11.848949 0.00023530266 0.0001654488 0.00049185001 4.860918e-05 -11.848949 0 271900 -11.848949 -11.848949 4.8260379e-06 6.8396513e-06 2.4793358e-06 5.1591267e-06 -11.848949 0 272000 -11.848949 -11.848949 1.9030096e-08 -1.8412509e-07 9.5377512e-08 1.4583786e-07 -11.848949 0 272061 -11.848949 -11.848949 3.5144483e-09 1.6940205e-08 2.532338e-08 -3.1720241e-08 -11.848949 0 Loop time of 1.09473 on 1 procs for 338 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 = -11.8489492171 -11.8489492487 -11.8489492487 Force two-norm initial, final = 0.000575308 2.00334e-11 Force max component initial, final = 0.00044626 1.43049e-11 Final line search alpha, max atom move = 1 1.43049e-11 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83779 | 0.83779 | 0.83779 | 0.0 | 76.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066771 | 0.066771 | 0.066771 | 0.0 | 6.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.1896 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 272061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272061 -11.849761 -11.849761 -9.1864566 4.0407044 -0.82871799 -30.771356 -11.849761 0 272100 -11.849772 -11.849772 0.044796704 -0.57519827 1.4820287 -0.77244029 -11.849772 0 272200 -11.849772 -11.849772 -0.00080308217 -0.012794024 -0.014762114 0.025146891 -11.849772 0 272300 -11.849772 -11.849772 -0.0016977959 -0.00224276 -0.0033751999 0.00052457212 -11.849772 0 272400 -11.849772 -11.849772 -7.8245402e-05 -7.6610985e-05 -8.0258442e-05 -7.786678e-05 -11.849772 0 272500 -11.849772 -11.849772 -2.2499726e-06 -9.2809525e-06 -1.9047649e-06 4.4357996e-06 -11.849772 0 272600 -11.849772 -11.849772 -3.8546648e-07 2.1138565e-07 -3.5797022e-07 -1.0098149e-06 -11.849772 0 272699 -11.849772 -11.849772 -1.2789666e-08 -1.1380005e-08 -5.837973e-09 -2.1151019e-08 -11.849772 0 Loop time of 1.90578 on 1 procs for 638 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.849761124 -11.8497722928 -11.8497722928 Force two-norm initial, final = 0.0148976 1.2167e-11 Force max component initial, final = 0.013877 9.53852e-12 Final line search alpha, max atom move = 1 9.53852e-12 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073941 | 0.073941 | 0.073941 | 0.0 | 3.88 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.2244 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 272699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272699 -11.851422 -11.851422 -19.589328 7.1683415 -2.3292466 -63.607079 -11.851422 0 272700 -11.851424 -11.851424 11.122555 15.591925 12.581829 5.1939097 -11.851424 0 272800 -11.851469 -11.851469 -1.0878676 -2.4356758 -0.94285617 0.11492932 -11.851469 0 272900 -11.851469 -11.851469 0.12932337 -0.27346296 0.40204547 0.25938761 -11.851469 0 273000 -11.851469 -11.851469 0.10526477 0.085491497 0.074158662 0.15614415 -11.851469 0 273100 -11.851469 -11.851469 0.041376164 0.049751238 0.062169414 0.012207839 -11.851469 0 273200 -11.851469 -11.851469 0.003510474 0.0020033378 0.0030012704 0.0055268138 -11.851469 0 273300 -11.851469 -11.851469 0.00082937991 -0.0026678593 -0.00092907837 0.0060850774 -11.851469 0 273400 -11.851469 -11.851469 -0.00024314839 -0.00052856477 -0.0004371352 0.00023625481 -11.851469 0 273405 -11.851469 -11.851469 -3.0120689e-07 -2.2204874e-05 2.3894322e-05 -2.593069e-06 -11.851469 0 Loop time of 1.77203 on 1 procs for 706 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8514215924 -11.8514694656 -11.8514694656 Force two-norm initial, final = 0.0306995 9.21727e-08 Force max component initial, final = 0.0286832 1.87225e-08 Final line search alpha, max atom move = 0.5 9.36125e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 6.46 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.05 Other | | 0.2268 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67986 ave 67986 max 67986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67986 Ave neighs/atom = 586.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273405 -11.853949 -11.853949 -30.045284 9.0017401 -3.8694166 -95.268175 -11.853949 0 273500 -11.854057 -11.854057 0.99132262 4.2548358 0.53369228 -1.8145602 -11.854057 0 273600 -11.854059 -11.854059 -0.1995484 -0.16537227 -0.89220788 0.45893494 -11.854059 0 273700 -11.854059 -11.854059 -0.0017395573 0.00658623 0.36205388 -0.37385878 -11.854059 0 273800 -11.854059 -11.854059 0.024950711 0.02632349 0.027766517 0.020762126 -11.854059 0 273867 -11.854059 -11.854059 2.2270028e-06 1.4613095e-05 -1.9529562e-08 -7.9125565e-06 -11.854059 0 Loop time of 1.25879 on 1 procs for 462 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8539492777 -11.8540589041 -11.8540589041 Force two-norm initial, final = 0.045925 5.09766e-08 Force max component initial, final = 0.0429547 1.12341e-08 Final line search alpha, max atom move = 0.5 5.61705e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 81.81 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 1.78 Comm | 0.069363 | 0.069363 | 0.069363 | 0.0 | 5.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.04 Other | | 0.1366 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 8 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 : 273867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273867 -11.85737 -11.85737 -40.147532 10.755895 -5.1673284 -126.03116 -11.85737 0 273900 -11.857547 -11.857547 5.1983544 8.0653735 7.9436991 -0.41400943 -11.857547 0 274000 -11.857566 -11.857566 -0.40134054 -0.73361254 0.40054817 -0.87095725 -11.857566 0 274100 -11.857566 -11.857566 -0.22902921 -0.15239704 -0.055996255 -0.47869433 -11.857566 0 274200 -11.857566 -11.857566 -0.031608328 -0.05257468 0.039961317 -0.082211623 -11.857566 0 274300 -11.857566 -11.857566 -0.015107463 -0.010550706 -0.079881928 0.045110245 -11.857566 0 274400 -11.857566 -11.857566 -0.0031355301 0.036268952 -0.0073799826 -0.038295559 -11.857566 0 274500 -11.857566 -11.857566 0.0013525628 0.001836078 -0.0025108205 0.0047324309 -11.857566 0 274573 -11.857566 -11.857566 -4.0702956e-06 -2.6951128e-05 2.5688417e-05 -1.0948176e-05 -11.857566 0 Loop time of 2.21405 on 1 procs for 706 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8573698787 -11.8575658272 -11.8575658272 Force two-norm initial, final = 0.0607368 2.78536e-07 Force max component initial, final = 0.0568134 6.43536e-08 Final line search alpha, max atom move = 0.5 3.21768e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 85.83 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.84 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 3.47 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.04 Other | | 0.2172 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 16 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 : 274573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274573 -11.861708 -11.861708 -49.837438 12.831043 -6.7446116 -155.59875 -11.861708 0 274600 -11.86198 -11.86198 -16.707654 -6.0615246 -15.761916 -28.29952 -11.86198 0 274700 -11.862012 -11.862012 2.1150072 1.2828683 1.2605491 3.801604 -11.862012 0 274800 -11.862013 -11.862013 0.021721678 -0.72304541 0.065733047 0.7224774 -11.862013 0 274900 -11.862013 -11.862013 -0.19405143 -0.36876373 0.0010615146 -0.21445207 -11.862013 0 275000 -11.862013 -11.862013 -0.016582667 0.03601376 -0.091951044 0.0061892816 -11.862013 0 275100 -11.862013 -11.862013 -2.5179589e-05 6.900206e-05 -6.158396e-05 -8.2956866e-05 -11.862013 0 275119 -11.862013 -11.862013 5.4988785e-05 8.193014e-05 2.0243486e-05 6.279273e-05 -11.862013 0 Loop time of 1.72279 on 1 procs for 546 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 = -11.8617080502 -11.8620133267 -11.8620133267 Force two-norm initial, final = 0.0750175 5.76274e-08 Force max component initial, final = 0.0701228 3.69089e-08 Final line search alpha, max atom move = 1 3.69089e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 78.86 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 1.82 Comm | 0.095181 | 0.095181 | 0.095181 | 0.0 | 5.52 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.2366 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 14 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 : 275119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275119 -11.866978 -11.866978 -60.017868 12.858735 -8.366881 -184.54546 -11.866978 0 275200 -11.867412 -11.867412 1.1675986 3.0235922 -4.5491147 5.0283184 -11.867412 0 275300 -11.867414 -11.867414 0.43509728 0.56156394 0.60586099 0.13786692 -11.867414 0 275400 -11.867414 -11.867414 0.0074850014 0.0082418819 -0.0020122309 0.016225353 -11.867414 0 275500 -11.867414 -11.867414 0.00019329878 -0.00013250067 -0.00015282819 0.00086522519 -11.867414 0 275600 -11.867414 -11.867414 -2.8755094e-06 -1.0858326e-05 -1.0972754e-05 1.3204552e-05 -11.867414 0 275700 -11.867414 -11.867414 -1.4750499e-07 -1.4721412e-07 -2.2858855e-07 -6.6712316e-08 -11.867414 0 275772 -11.867414 -11.867414 -5.1061835e-09 -3.0242232e-09 -3.4176445e-09 -8.876683e-09 -11.867414 0 Loop time of 1.76383 on 1 procs for 653 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8669783603 -11.8674143455 -11.8674143455 Force two-norm initial, final = 0.0889055 6.97413e-12 Force max component initial, final = 0.0831396 3.99906e-12 Final line search alpha, max atom move = 1 3.99906e-12 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 80.45 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.76 Comm | 0.069397 | 0.069397 | 0.069397 | 0.0 | 3.93 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.2611 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 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 : 275772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275772 -11.87317 -11.87317 -67.355018 14.166434 -7.9802556 -208.25123 -11.87317 0 275800 -11.873684 -11.873684 -14.502239 -15.83349 -58.619406 30.94618 -11.873684 0 275900 -11.873743 -11.873743 -0.13376646 -0.35347556 -0.17568773 0.1278639 -11.873743 0 276000 -11.873744 -11.873744 -0.11978591 -0.24491815 0.22757078 -0.34201035 -11.873744 0 276100 -11.873744 -11.873744 -0.0053567166 -0.0095460326 0.0070338685 -0.013557986 -11.873744 0 276200 -11.873744 -11.873744 5.3045022e-05 -5.166605e-05 0.00016789329 4.2907824e-05 -11.873744 0 276300 -11.873744 -11.873744 8.9342128e-07 -2.9214039e-07 2.1955613e-06 7.7684294e-07 -11.873744 0 276400 -11.873744 -11.873744 7.8809985e-09 4.293196e-08 -2.8104695e-08 8.8157313e-09 -11.873744 0 276479 -11.873744 -11.873744 3.6242232e-10 2.6402183e-10 -1.3091894e-10 9.5416408e-10 -11.873744 0 Loop time of 1.54915 on 1 procs for 707 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8731702478 -11.8737435627 -11.8737435627 Force two-norm initial, final = 0.100436 4.8351e-13 Force max component initial, final = 0.093781 4.29695e-13 Final line search alpha, max atom move = 1 4.29695e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 84.56 Neigh | 0.019636 | 0.019636 | 0.019636 | 0.0 | 1.27 Comm | 0.044318 | 0.044318 | 0.044318 | 0.0 | 2.86 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.05 Other | | 0.1742 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 18 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 : 276479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276479 -11.880187 -11.880187 -75.139056 11.855863 -8.4017249 -228.87131 -11.880187 0 276500 -11.880791 -11.880791 5.1641687 -43.052321 -0.79205278 59.336881 -11.880791 0 276600 -11.880886 -11.880886 0.35085815 0.70093973 0.20001452 0.15162018 -11.880886 0 276700 -11.880887 -11.880887 0.24871465 -0.29849855 0.5006201 0.54402239 -11.880887 0 276800 -11.880887 -11.880887 0.046289152 0.11063764 0.0011549658 0.027074846 -11.880887 0 276900 -11.880887 -11.880887 -0.0083721195 -0.0081603401 -0.0033938566 -0.013562162 -11.880887 0 277000 -11.880887 -11.880887 0.0025835029 0.0070546381 -0.0011855348 0.0018814055 -11.880887 0 277100 -11.880887 -11.880887 0.00027761799 0.0006045762 0.00028564628 -5.7368518e-05 -11.880887 0 277200 -11.880887 -11.880887 2.3430496e-05 2.8607583e-05 1.5168891e-05 2.6515013e-05 -11.880887 0 277232 -11.880887 -11.880887 1.2789988e-05 2.7616559e-05 -1.042008e-05 2.1173484e-05 -11.880887 0 Loop time of 1.92472 on 1 procs for 753 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801872443 -11.8808868257 -11.8808868257 Force two-norm initial, final = 0.110325 1.69593e-08 Force max component initial, final = 0.10302 1.24234e-08 Final line search alpha, max atom move = 1 1.24234e-08 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 83.74 Neigh | 0.039272 | 0.039272 | 0.039272 | 0.0 | 2.04 Comm | 0.065107 | 0.065107 | 0.065107 | 0.0 | 3.38 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.06 Other | | 0.2072 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 25 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 : 277232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277232 -11.887788 -11.887788 -79.053397 8.3628233 -7.6075811 -237.91543 -11.887788 0 277300 -11.888553 -11.888553 5.2125871 6.2261136 -12.213699 21.625346 -11.888553 0 277400 -11.888566 -11.888566 0.064283688 -0.266735 0.069331716 0.39025435 -11.888566 0 277500 -11.888567 -11.888567 -0.0046410928 -0.0074794226 -0.00049162451 -0.0059522313 -11.888567 0 277593 -11.888567 -11.888567 1.417333e-06 -3.5825049e-05 2.820069e-05 1.1876358e-05 -11.888567 0 Loop time of 0.868856 on 1 procs for 361 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8877882894 -11.8885665054 -11.8885665054 Force two-norm initial, final = 0.114809 4.54057e-07 Force max component initial, final = 0.107038 1.02083e-07 Final line search alpha, max atom move = 0.5 5.10414e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71252 | 0.71252 | 0.71252 | 0.0 | 82.01 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 1.91 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 5.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.09444 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 13 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 : 277593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277593 -11.895513 -11.895513 -79.285189 2.4619383 -5.8974612 -234.42005 -11.895513 0 277600 -11.89603 -11.89603 6.2733977 3.5567817 -23.713822 38.977233 -11.89603 0 277700 -11.896275 -11.896275 -2.4011157 -5.168176 4.6063863 -6.6415574 -11.896275 0 277800 -11.896276 -11.896276 0.23853191 0.21154157 -0.14041212 0.64446629 -11.896276 0 277900 -11.896276 -11.896276 0.054510467 0.042796721 0.19055036 -0.069815678 -11.896276 0 278000 -11.896276 -11.896276 0.00081125107 0.0016691024 0.0019229141 -0.0011582632 -11.896276 0 278100 -11.896276 -11.896276 1.1388685e-05 1.8966665e-05 1.0621959e-05 4.5774314e-06 -11.896276 0 278185 -11.896276 -11.896276 -3.4257393e-07 -1.1656179e-06 2.9855546e-07 -1.6065938e-07 -11.896276 0 Loop time of 1.83215 on 1 procs for 592 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8955125855 -11.8962762784 -11.8962762784 Force two-norm initial, final = 0.113151 5.52453e-10 Force max component initial, final = 0.105412 5.23823e-10 Final line search alpha, max atom move = 1 5.23823e-10 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5163 | 1.5163 | 1.5163 | 0.0 | 82.76 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 1.53 Comm | 0.07092 | 0.07092 | 0.07092 | 0.0 | 3.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.05 Other | | 0.2158 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 13 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 : 278185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278185 -11.902601 -11.902601 -69.584917 -3.3198682 0.49096038 -205.92584 -11.902601 0 278200 -11.903115 -11.903115 -9.7410004 -22.862902 -8.3838748 2.0237761 -11.903115 0 278300 -11.903206 -11.903206 0.05934277 -0.22123103 -0.78937918 1.1886385 -11.903206 0 278400 -11.903206 -11.903206 -0.13802711 -0.30823888 0.10934463 -0.21518708 -11.903206 0 278500 -11.903206 -11.903206 -0.00052572288 -0.00041997062 -0.0037029141 0.0025457161 -11.903206 0 278501 -11.903206 -11.903206 0.001894919 0.0024292025 0.0011783799 0.0020771746 -11.903206 0 Loop time of 1.02152 on 1 procs for 316 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9026011342 -11.9032061038 -11.9032061038 Force two-norm initial, final = 0.0996417 1.55458e-06 Force max component initial, final = 0.0925537 1.09123e-06 Final line search alpha, max atom move = 1 1.09123e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8412 | 0.8412 | 0.8412 | 0.0 | 82.35 Neigh | 0.024512 | 0.024512 | 0.024512 | 0.0 | 2.40 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 1.98 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.04 Other | | 0.135 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 8 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 : 278501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278501 -11.907988 -11.907988 -52.137141 -12.089792 7.4734025 -151.79503 -11.907988 0 278600 -11.908311 -11.908311 0.17484755 -0.031294426 -1.1561393 1.7119763 -11.908311 0 278700 -11.908311 -11.908311 0.14216547 0.50334937 -0.10092301 0.024070036 -11.908311 0 278800 -11.908311 -11.908311 0.018024442 0.012747815 0.036682057 0.0046434519 -11.908311 0 278900 -11.908311 -11.908311 0.00062273392 0.00062316207 0.00036750278 0.00087753693 -11.908311 0 279000 -11.908311 -11.908311 -8.1859577e-06 9.1373298e-06 -8.8105041e-05 5.4409838e-05 -11.908311 0 279100 -11.908311 -11.908311 -1.9942578e-06 -2.5487759e-06 -1.2767882e-06 -2.1572093e-06 -11.908311 0 279200 -11.908311 -11.908311 -3.9193225e-09 -3.9108382e-09 -4.3070217e-09 -3.5401075e-09 -11.908311 0 279230 -11.908311 -11.908311 -3.8217656e-10 7.8181483e-10 -7.8163127e-10 -1.1467132e-09 -11.908311 0 Loop time of 2.30114 on 1 procs for 729 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 = -11.9079878232 -11.9083113453 -11.9083113453 Force two-norm initial, final = 0.0738229 7.60079e-13 Force max component initial, final = 0.0681959 5.15212e-13 Final line search alpha, max atom move = 1 5.15212e-13 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 81.57 Neigh | 0.052206 | 0.052206 | 0.052206 | 0.0 | 2.27 Comm | 0.070981 | 0.070981 | 0.070981 | 0.0 | 3.08 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.2998 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 15 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 : 279230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279230 -11.910572 -11.910572 -25.356135 -21.484035 16.118204 -70.702575 -11.910572 0 279300 -11.910639 -11.910639 0.13987141 -0.023791797 1.3242877 -0.88088163 -11.910639 0 279400 -11.91064 -11.91064 0.60833298 0.48036205 1.174957 0.16967988 -11.91064 0 279500 -11.91064 -11.91064 0.36006748 1.0226188 -0.16631667 0.22390026 -11.91064 0 279600 -11.91064 -11.91064 -0.0083326502 -0.023569764 0.081567987 -0.082996174 -11.91064 0 279700 -11.91064 -11.91064 0.0077373336 -0.025295264 0.058617466 -0.010110201 -11.91064 0 279800 -11.91064 -11.91064 0.0097431475 0.011497295 0.0095628048 0.0081693425 -11.91064 0 279900 -11.91064 -11.91064 0.0014378278 0.0020074251 0.00029824792 0.0020078104 -11.91064 0 280000 -11.91064 -11.91064 -1.0144317e-05 4.7239713e-06 -1.4781077e-06 -3.3678816e-05 -11.91064 0 280100 -11.91064 -11.91064 7.8129103e-08 8.7268175e-08 1.6234397e-08 1.3088474e-07 -11.91064 0 280172 -11.91064 -11.91064 4.1129214e-09 2.3471079e-09 6.1256229e-09 3.8660332e-09 -11.91064 0 Loop time of 2.87442 on 1 procs for 942 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 = -11.9105724231 -11.9106398689 -11.9106398689 Force two-norm initial, final = 0.036313 3.65314e-12 Force max component initial, final = 0.0317548 2.75068e-12 Final line search alpha, max atom move = 1 2.75068e-12 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4565 | 2.4565 | 2.4565 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070756 | 0.070756 | 0.070756 | 0.0 | 2.46 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.04 Other | | 0.3457 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 280172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280172 -11.909846 -11.909846 6.9331509 -30.136818 25.76155 25.174721 -11.909846 0 280200 -11.909856 -11.909856 2.0625954 2.605579 2.6498839 0.9323232 -11.909856 0 280300 -11.909856 -11.909856 0.031260728 -0.0032349796 0.10215505 -0.005137887 -11.909856 0 280400 -11.909856 -11.909856 -0.00047266152 -0.0019746154 0.0051994254 -0.0046427946 -11.909856 0 280500 -11.909856 -11.909856 -0.011528198 -0.01478922 -0.0010319207 -0.018763453 -11.909856 0 280527 -11.909856 -11.909856 -4.3815954e-06 -0.00011352276 3.7325678e-05 6.3052295e-05 -11.909856 0 Loop time of 1.09777 on 1 procs for 355 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9098460872 -11.9098561259 -11.9098561259 Force two-norm initial, final = 0.021619 9.65763e-07 Force max component initial, final = 0.0135336 2.03175e-07 Final line search alpha, max atom move = 0.5 1.01588e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96745 | 0.96745 | 0.96745 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038422 | 0.038422 | 0.038422 | 0.0 | 3.50 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.04 Other | | 0.09133 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 280527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280527 -11.906283 -11.906283 38.651993 -31.865124 33.719292 114.10181 -11.906283 0 280600 -11.906444 -11.906444 -0.18956349 1.4557589 4.5986988 -6.6231481 -11.906444 0 280700 -11.906444 -11.906444 -0.076593988 -0.42161508 0.17684573 0.014987383 -11.906444 0 280800 -11.906445 -11.906445 -0.022185066 0.038040573 -0.045941296 -0.058654475 -11.906445 0 280900 -11.906445 -11.906445 0.0021792372 0.027952023 0.010675052 -0.032089363 -11.906445 0 281000 -11.906445 -11.906445 -3.3605392e-05 -0.00063283667 0.00077142819 -0.0002394077 -11.906445 0 281100 -11.906445 -11.906445 0.00021319109 6.0637717e-05 0.00031995228 0.00025898327 -11.906445 0 281200 -11.906445 -11.906445 -0.00019541415 -8.4923466e-05 -0.00034163105 -0.00015968792 -11.906445 0 281233 -11.906445 -11.906445 -6.9355261e-10 1.1872526e-06 3.4734165e-07 -1.5366749e-06 -11.906445 0 Loop time of 2.13387 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9062830304 -11.9064445113 -11.9064445113 Force two-norm initial, final = 0.0590877 1.07739e-08 Force max component initial, final = 0.0512418 2.53025e-09 Final line search alpha, max atom move = 0.5 1.26512e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7401 | 1.7401 | 1.7401 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 5.09 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.2841 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281233 -11.901029 -11.901029 58.798653 -35.400137 37.138934 174.65716 -11.901029 0 281300 -11.901383 -11.901383 0.85329048 1.0238191 0.35754201 1.1785104 -11.901383 0 281400 -11.901386 -11.901386 -0.2653913 -0.31643657 -0.26597404 -0.21376328 -11.901386 0 281500 -11.901386 -11.901386 -0.25989395 -0.24094809 -0.34406779 -0.19466596 -11.901386 0 281600 -11.901386 -11.901386 0.28021279 1.1777919 0.022734107 -0.35988768 -11.901386 0 281700 -11.901386 -11.901386 -0.0047834389 -0.022941198 -0.0070957193 0.015686601 -11.901386 0 281800 -11.901386 -11.901386 -0.00031854737 -0.0028404361 0.0049132231 -0.0030284291 -11.901386 0 281900 -11.901386 -11.901386 -0.00055206581 -0.001364556 -0.00020242063 -8.9220826e-05 -11.901386 0 281939 -11.901386 -11.901386 -2.5467881e-06 -6.4132809e-06 2.0322208e-05 -2.1549291e-05 -11.901386 0 Loop time of 2.20927 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9010289424 -11.9013863267 -11.9013863267 Force two-norm initial, final = 0.0876039 1.15052e-07 Force max component initial, final = 0.0784515 2.58403e-08 Final line search alpha, max atom move = 0.5 1.29201e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 4.60 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.04 Other | | 0.3043 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281939 -11.896935 -11.896935 50.481768 11.717337 -4.4251047 144.15307 -11.896935 0 282000 -11.897175 -11.897175 -0.10821004 5.1057928 -4.0433278 -1.3870951 -11.897175 0 282100 -11.897177 -11.897177 -0.090740362 -0.10513696 -0.085714051 -0.081370075 -11.897177 0 282200 -11.897177 -11.897177 -0.027291036 -0.015216354 -0.023735697 -0.042921056 -11.897177 0 282300 -11.897177 -11.897177 0.0043585491 -0.020614441 -0.0036355928 0.037325681 -11.897177 0 282400 -11.897177 -11.897177 0.00084270058 0.0016546393 -0.00024070882 0.0011141713 -11.897177 0 282500 -11.897177 -11.897177 1.0999955e-05 3.617853e-06 1.3034491e-05 1.6347521e-05 -11.897177 0 282600 -11.897177 -11.897177 1.2631101e-06 6.2026944e-07 1.9217387e-06 1.2473221e-06 -11.897177 0 282700 -11.897177 -11.897177 1.4348053e-09 -1.5490298e-08 -9.6116457e-10 2.0755878e-08 -11.897177 0 282800 -11.897177 -11.897177 -3.0943922e-10 -5.837262e-10 1.9542735e-10 -5.4001879e-10 -11.897177 0 282855 -11.897177 -11.897177 -1.9416277e-10 -2.1943632e-10 -7.4845445e-11 -2.8820655e-10 -11.897177 0 Loop time of 2.51412 on 1 procs for 916 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8969345909 -11.8971766608 -11.8971766608 Force two-norm initial, final = 0.0699291 2.18468e-13 Force max component initial, final = 0.0647691 1.29488e-13 Final line search alpha, max atom move = 1 1.29488e-13 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2223 | 2.2223 | 2.2223 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077247 | 0.077247 | 0.077247 | 0.0 | 3.07 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.05 Other | | 0.213 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282855 -11.890616 -11.890616 72.11467 -30.068342 31.234265 215.17809 -11.890616 0 282900 -11.891122 -11.891122 -8.2006782 6.7936779 -1.1712151 -30.224498 -11.891122 0 283000 -11.891137 -11.891137 -0.66470913 -1.1354593 1.0138893 -1.8725574 -11.891137 0 283100 -11.891138 -11.891138 0.0049451162 0.30675474 -0.51467187 0.22275247 -11.891138 0 283200 -11.891138 -11.891138 0.41337779 0.47597235 0.51150949 0.25265153 -11.891138 0 283300 -11.891138 -11.891138 0.00020483405 0.0017621085 -0.00087486152 -0.0002727448 -11.891138 0 283400 -11.891138 -11.891138 4.8709635e-08 -3.3996315e-07 3.4282561e-07 1.4326644e-07 -11.891138 0 283470 -11.891138 -11.891138 -1.3079745e-09 -2.3554361e-09 6.6329824e-10 -2.2317857e-09 -11.891138 0 Loop time of 2.15088 on 1 procs for 615 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 = -11.8906155936 -11.8911378542 -11.8911378542 Force two-norm initial, final = 0.105891 1.56726e-12 Force max component initial, final = 0.0967062 1.05913e-12 Final line search alpha, max atom move = 1 1.05913e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8041 | 1.8041 | 1.8041 | 0.0 | 83.88 Neigh | 0.028275 | 0.028275 | 0.028275 | 0.0 | 1.31 Comm | 0.09676 | 0.09676 | 0.09676 | 0.0 | 4.50 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.04 Other | | 0.2207 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 283470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283470 -11.884873 -11.884873 71.789322 -25.975378 28.379369 212.96397 -11.884873 0 283500 -11.885329 -11.885329 4.4789508 7.4349357 3.0958136 2.9061032 -11.885329 0 283600 -11.885364 -11.885364 1.4972953 2.2011749 0.61911974 1.6715914 -11.885364 0 283700 -11.885364 -11.885364 0.00080387083 0.0049820109 0.0020686132 -0.0046390117 -11.885364 0 283762 -11.885364 -11.885364 0.00096560388 0.0024789496 0.00027485499 0.00014300703 -11.885364 0 Loop time of 0.995068 on 1 procs for 292 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8848725737 -11.8853643187 -11.8853643187 Force two-norm initial, final = 0.104117 1.15284e-06 Force max component initial, final = 0.0957467 1.11505e-06 Final line search alpha, max atom move = 1 1.11505e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81854 | 0.81854 | 0.81854 | 0.0 | 82.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 4.86 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.1277 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283762 -11.879835 -11.879835 62.547135 -24.831805 23.972331 188.50088 -11.879835 0 283800 -11.880209 -11.880209 1.8476512 2.209266 2.232317 1.1013706 -11.880209 0 283900 -11.880227 -11.880227 0.22127004 0.92397786 -0.56859121 0.30842345 -11.880227 0 284000 -11.880227 -11.880227 -0.11362959 -0.27383298 -0.079411895 0.012356109 -11.880227 0 284100 -11.880227 -11.880227 0.00092164273 0.017522798 -0.039175074 0.024417204 -11.880227 0 284200 -11.880227 -11.880227 -0.0057694125 -0.0079336327 -0.00033472558 -0.0090398793 -11.880227 0 284300 -11.880227 -11.880227 3.0999924e-05 -5.7372657e-05 6.10466e-05 8.9325829e-05 -11.880227 0 284400 -11.880227 -11.880227 5.7193817e-07 9.6028795e-06 -5.6397958e-06 -2.2472692e-06 -11.880227 0 284419 -11.880227 -11.880227 2.2506082e-07 -4.0344035e-06 2.8026701e-06 1.9069158e-06 -11.880227 0 Loop time of 2.29826 on 1 procs for 657 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 = -11.8798354114 -11.8802272238 -11.8802272238 Force two-norm initial, final = 0.0922601 3.3481e-09 Force max component initial, final = 0.0847805 1.81528e-09 Final line search alpha, max atom move = 1 1.81528e-09 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9618 | 1.9618 | 1.9618 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064495 | 0.064495 | 0.064495 | 0.0 | 2.81 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.05 Other | | 0.2706 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 284419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284419 -11.87564 -11.87564 53.280216 -19.304528 19.862631 159.28254 -11.87564 0 284500 -11.875918 -11.875918 -1.3207842 -0.42286823 -2.7065029 -0.83298148 -11.875918 0 284600 -11.87592 -11.87592 -0.49802444 -1.2885168 -0.029641171 -0.17591536 -11.87592 0 284700 -11.87592 -11.87592 -0.18247411 -0.24383968 0.0087685784 -0.31235122 -11.87592 0 284800 -11.87592 -11.87592 -0.0042933473 -0.0065219274 0.0043702936 -0.010728408 -11.87592 0 284866 -11.87592 -11.87592 -0.00070742326 0.01064422 -0.013799465 0.0010329749 -11.87592 0 Loop time of 1.25831 on 1 procs for 447 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8756398679 -11.8759199393 -11.8759199393 Force two-norm initial, final = 0.0777724 8.35149e-06 Force max component initial, final = 0.0716637 6.21025e-06 Final line search alpha, max atom move = 1 6.21025e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0425 | 0.0425 | 0.0425 | 0.0 | 3.38 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.1602 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 284866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284866 -11.872354 -11.872354 41.299174 -16.392117 15.033005 125.25663 -11.872354 0 284900 -11.872518 -11.872518 -0.28939213 -12.827765 12.025033 -0.065444093 -11.872518 0 285000 -11.872529 -11.872529 -0.19797561 -0.51004965 0.20843166 -0.29230883 -11.872529 0 285100 -11.872529 -11.872529 -0.025008988 -0.019923726 -0.13472074 0.079617508 -11.872529 0 285200 -11.872529 -11.872529 -0.030036206 -0.011830876 0.042300099 -0.12057784 -11.872529 0 285300 -11.872529 -11.872529 0.0010346114 0.00064372054 0.0016542919 0.00080582185 -11.872529 0 285400 -11.872529 -11.872529 1.8665414e-08 -1.0156525e-06 8.9762962e-08 9.8188576e-07 -11.872529 0 285500 -11.872529 -11.872529 -2.4258151e-09 -5.2495215e-09 -1.1077855e-10 -1.9171453e-09 -11.872529 0 285512 -11.872529 -11.872529 -1.136303e-08 -1.5224883e-08 -5.3878122e-09 -1.3476395e-08 -11.872529 0 Loop time of 1.86154 on 1 procs for 646 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.872354166 -11.8725290385 -11.8725290385 Force two-norm initial, final = 0.0611596 1.01121e-11 Force max component initial, final = 0.0563718 6.85385e-12 Final line search alpha, max atom move = 1 6.85385e-12 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081013 | 0.081013 | 0.081013 | 0.0 | 4.35 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.1576 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 285512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285512 -11.869995 -11.869995 29.569648 -12.713767 10.887197 90.535513 -11.869995 0 285600 -11.870086 -11.870086 -1.1179591 -1.9299123 -1.6168418 0.19287673 -11.870086 0 285700 -11.870086 -11.870086 -0.17864927 -0.2243989 -0.44499571 0.1334468 -11.870086 0 285800 -11.870086 -11.870086 -0.033220115 -0.077820232 -0.04444549 0.022605378 -11.870086 0 285900 -11.870086 -11.870086 8.3376999e-05 -0.0010481592 -0.00030526798 0.0016035582 -11.870086 0 286000 -11.870086 -11.870086 1.2427369e-05 -5.7039451e-05 2.4967137e-05 6.935442e-05 -11.870086 0 286100 -11.870086 -11.870086 6.1646597e-09 -4.467971e-08 4.3460078e-09 5.8827681e-08 -11.870086 0 286200 -11.870086 -11.870086 -1.0485164e-09 -1.1186169e-09 -4.2786418e-09 2.2517094e-09 -11.870086 0 286227 -11.870086 -11.870086 -1.0840796e-09 3.3004641e-09 -1.5592756e-09 -4.9934274e-09 -11.870086 0 Loop time of 1.55241 on 1 procs for 715 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8699945757 -11.870086062 -11.870086062 Force two-norm initial, final = 0.0441966 2.82226e-12 Force max component initial, final = 0.0407553 2.24781e-12 Final line search alpha, max atom move = 1 2.24781e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04903 | 0.04903 | 0.04903 | 0.0 | 3.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1546 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 286227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286227 -11.868572 -11.868572 19.092231 -6.1014344 6.6427304 56.735398 -11.868572 0 286300 -11.868606 -11.868606 0.59646187 0.69033168 0.40863669 0.69041726 -11.868606 0 286400 -11.868606 -11.868606 0.14620721 0.094762019 0.22592974 0.11792986 -11.868606 0 286500 -11.868606 -11.868606 0.20949171 0.22273803 0.33657595 0.069161163 -11.868606 0 286600 -11.868606 -11.868606 0.018482102 0.073538479 -0.039964667 0.021872494 -11.868606 0 286700 -11.868606 -11.868606 -0.00032981016 0.00044872066 -0.00046294131 -0.00097520982 -11.868606 0 286800 -11.868606 -11.868606 -9.4002728e-05 0.00011008447 -0.00059470289 0.00020261023 -11.868606 0 286900 -11.868606 -11.868606 1.0498101e-06 2.8427924e-06 -2.7740372e-07 5.8404158e-07 -11.868606 0 286942 -11.868606 -11.868606 -2.6852278e-09 -2.6271393e-08 2.9126122e-08 -1.0910413e-08 -11.868606 0 Loop time of 2.19536 on 1 procs for 715 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8685718185 -11.8686064838 -11.8686064838 Force two-norm initial, final = 0.0274756 1.90571e-10 Force max component initial, final = 0.0255444 3.48446e-11 Final line search alpha, max atom move = 0.5 1.74223e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066083 | 0.066083 | 0.066083 | 0.0 | 3.01 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.05 Other | | 0.2818 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 286942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286942 -11.868083 -11.868083 6.4513442 -2.6180796 2.6746701 19.297442 -11.868083 0 287000 -11.868087 -11.868087 0.33574322 1.1362125 0.14120334 -0.27018614 -11.868087 0 287100 -11.868087 -11.868087 0.11104532 0.11022075 0.092699115 0.1302161 -11.868087 0 287200 -11.868087 -11.868087 0.0042226434 -0.021306579 0.0092236785 0.024750831 -11.868087 0 287300 -11.868087 -11.868087 0.00030157307 0.00071613256 0.0013775409 -0.0011889542 -11.868087 0 287400 -11.868087 -11.868087 5.2677042e-08 -3.0515285e-06 1.5478383e-06 1.6617214e-06 -11.868087 0 287465 -11.868087 -11.868087 -7.2857794e-08 1.142097e-07 2.5336351e-08 -3.5811943e-07 -11.868087 0 Loop time of 1.85668 on 1 procs for 523 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 = -11.8680830336 -11.8680873227 -11.8680873227 Force two-norm initial, final = 0.00942805 2.9026e-10 Force max component initial, final = 0.00868941 1.61257e-10 Final line search alpha, max atom move = 1 1.61257e-10 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 81.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079154 | 0.079154 | 0.079154 | 0.0 | 4.26 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.04 Other | | 0.2693 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 287465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287465 -11.868522 -11.868522 -6.1131327 1.5310365 -2.6779204 -17.192514 -11.868522 0 287500 -11.868525 -11.868525 1.8229807 1.2014146 2.4429392 1.8245882 -11.868525 0 287600 -11.868525 -11.868525 0.010797588 -0.025418249 0.01889895 0.038912063 -11.868525 0 287700 -11.868525 -11.868525 4.9731957e-06 -7.7623116e-06 -2.0705761e-05 4.338766e-05 -11.868525 0 287800 -11.868525 -11.868525 4.6599424e-06 6.8650461e-06 3.3760958e-06 3.7386854e-06 -11.868525 0 287900 -11.868525 -11.868525 -3.8051691e-08 -5.561811e-08 -5.6575921e-08 -1.9610412e-09 -11.868525 0 288000 -11.868525 -11.868525 -3.9989586e-10 -4.5195984e-10 -4.8756026e-10 -2.6016749e-10 -11.868525 0 288007 -11.868525 -11.868525 -8.368065e-11 -2.8063507e-11 1.0619048e-10 -3.2916892e-10 -11.868525 0 Loop time of 1.51325 on 1 procs for 542 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8685220013 -11.8685250138 -11.8685250138 Force two-norm initial, final = 0.00828926 2.53387e-13 Force max component initial, final = 0.00774189 1.48227e-13 Final line search alpha, max atom move = 1 1.48227e-13 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052448 | 0.052448 | 0.052448 | 0.0 | 3.47 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.06 Other | | 0.1964 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288007 -11.869892 -11.869892 -16.448121 7.2268234 -5.8813199 -50.689868 -11.869892 0 288100 -11.869921 -11.869921 1.0388725 -0.20572899 0.97948583 2.3428606 -11.869921 0 288200 -11.869921 -11.869921 -0.055232567 0.017755521 -0.059390905 -0.12406232 -11.869921 0 288300 -11.869921 -11.869921 -0.0081067513 -0.012447115 -0.044931789 0.03305865 -11.869921 0 288373 -11.869921 -11.869921 0.00042104688 1.2820698e-05 0.00020445881 0.0010458611 -11.869921 0 Loop time of 0.909543 on 1 procs for 366 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8698920785 -11.8699211977 -11.8699211977 Force two-norm initial, final = 0.0246339 9.24208e-07 Force max component initial, final = 0.0228251 4.70943e-07 Final line search alpha, max atom move = 0.5 2.35471e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77911 | 0.77911 | 0.77911 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 4.18 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.09184 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288373 -11.872195 -11.872195 -26.421481 11.070837 -9.3832236 -80.952056 -11.872195 0 288400 -11.87227 -11.87227 -3.4460407 -9.8887466 6.7952599 -7.2446355 -11.87227 0 288500 -11.872275 -11.872275 0.25270089 0.32638331 0.32050716 0.11121221 -11.872275 0 288600 -11.872275 -11.872275 0.0278451 0.044789426 0.012652618 0.026093255 -11.872275 0 288700 -11.872275 -11.872275 0.0094726977 0.009394126 0.0058119097 0.013212057 -11.872275 0 288793 -11.872275 -11.872275 -0.00096087126 0.0015119742 -0.00034916863 -0.0040454193 -11.872275 0 Loop time of 0.895894 on 1 procs for 420 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 = -11.8721952464 -11.8722754932 -11.8722754932 Force two-norm initial, final = 0.0394919 1.99127e-06 Force max component initial, final = 0.0364481 1.82144e-06 Final line search alpha, max atom move = 1 1.82144e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76276 | 0.76276 | 0.76276 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042786 | 0.042786 | 0.042786 | 0.0 | 4.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.0896 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288793 -11.875422 -11.875422 -37.170589 13.584603 -13.40294 -111.69343 -11.875422 0 288800 -11.875528 -11.875528 9.0598153 13.523483 -2.7476592 16.403622 -11.875528 0 288900 -11.875577 -11.875577 0.82239004 0.53269321 1.7876104 0.14686647 -11.875577 0 289000 -11.875578 -11.875578 0.04835925 -0.17208714 0.01258666 0.30457823 -11.875578 0 289100 -11.875578 -11.875578 -0.024882344 0.17191573 0.059020354 -0.30558312 -11.875578 0 289200 -11.875578 -11.875578 -0.0060637614 -0.022414137 -0.0054510845 0.009673937 -11.875578 0 289300 -11.875578 -11.875578 1.6514522e-05 3.8925019e-05 -2.6519905e-05 3.7138452e-05 -11.875578 0 289400 -11.875578 -11.875578 5.4290931e-07 7.8150531e-07 8.5251769e-08 7.6197084e-07 -11.875578 0 Loop time of 2.09832 on 1 procs for 607 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8754219088 -11.8755776202 -11.8755776202 Force two-norm initial, final = 0.054432 5.03698e-10 Force max component initial, final = 0.0502808 3.51715e-10 Final line search alpha, max atom move = 1 3.51715e-10 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 5.43 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Other | | 0.2327 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289400 -11.879557 -11.879557 -45.706725 17.449795 -16.161552 -138.40842 -11.879557 0 289500 -11.879803 -11.879803 0.2503709 0.22503872 0.28249305 0.24358093 -11.879803 0 289600 -11.879804 -11.879804 0.10984281 0.0080365544 0.11955791 0.20193398 -11.879804 0 289700 -11.879804 -11.879804 0.015931918 0.013938394 0.017596334 0.016261028 -11.879804 0 289743 -11.879804 -11.879804 -0.0015673529 -0.01055794 0.0033091697 0.0025467115 -11.879804 0 Loop time of 1.22101 on 1 procs for 343 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8795565065 -11.879803562 -11.879803562 Force two-norm initial, final = 0.0675627 5.14019e-06 Force max component initial, final = 0.0622924 4.75011e-06 Final line search alpha, max atom move = 1 4.75011e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93128 | 0.93128 | 0.93128 | 0.0 | 76.27 Neigh | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 0.26 Comm | 0.0959 | 0.0959 | 0.0959 | 0.0 | 7.85 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.04 Other | | 0.1901 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 289743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289743 -11.884525 -11.884525 -53.197778 21.455985 -18.933279 -162.11604 -11.884525 0 289800 -11.884866 -11.884866 -1.9885114 -4.1524266 -0.22828441 -1.5848232 -11.884866 0 289900 -11.884871 -11.884871 -0.015511176 -0.22488596 0.11413894 0.064213497 -11.884871 0 290000 -11.884871 -11.884871 0.0033496946 -0.00047356122 -0.0036773864 0.014200031 -11.884871 0 290099 -11.884871 -11.884871 7.1174004e-06 1.1191095e-05 1.1400456e-06 9.0210602e-06 -11.884871 0 Loop time of 1.19377 on 1 procs for 356 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8845254437 -11.884871293 -11.884871293 Force two-norm initial, final = 0.0792316 1.62974e-07 Force max component initial, final = 0.0729411 3.93702e-08 Final line search alpha, max atom move = 0.5 1.96851e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97338 | 0.97338 | 0.97338 | 0.0 | 81.54 Neigh | 0.040665 | 0.040665 | 0.040665 | 0.0 | 3.41 Comm | 0.052625 | 0.052625 | 0.052625 | 0.0 | 4.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.04 Other | | 0.1265 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 9 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 : 290099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290099 -11.890165 -11.890165 -60.655143 22.776815 -23.66791 -181.07433 -11.890165 0 290100 -11.890188 -11.890188 33.711301 50.72827 35.515883 14.88975 -11.890188 0 290200 -11.890599 -11.890599 0.32369108 -0.48991892 0.02653636 1.4344558 -11.890599 0 290300 -11.890601 -11.890601 0.27841488 0.14610879 0.54763685 0.14149901 -11.890601 0 290400 -11.890601 -11.890601 0.049506793 0.042460194 0.07322369 0.032836495 -11.890601 0 290500 -11.890601 -11.890601 0.0037302039 -0.0015001606 0.0053352284 0.007355544 -11.890601 0 290600 -11.890601 -11.890601 1.5918651e-08 -4.7401459e-06 -7.1082008e-06 1.1896103e-05 -11.890601 0 290700 -11.890601 -11.890601 -5.6643147e-08 -7.3671285e-08 -5.8618533e-08 -3.7639624e-08 -11.890601 0 290721 -11.890601 -11.890601 -1.9519645e-09 -2.446663e-09 -2.0319757e-09 -1.3772548e-09 -11.890601 0 Loop time of 2.12833 on 1 procs for 622 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 = -11.8901651906 -11.8906006982 -11.8906006982 Force two-norm initial, final = 0.0885332 1.92524e-12 Force max component initial, final = 0.0814438 1.09994e-12 Final line search alpha, max atom move = 1 1.09994e-12 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 84.14 Neigh | 0.0076911 | 0.0076911 | 0.0076911 | 0.0 | 0.36 Comm | 0.095756 | 0.095756 | 0.095756 | 0.0 | 4.50 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.2329 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 5 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 : 290721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290721 -11.896172 -11.896172 -63.266199 23.936813 -26.613448 -187.12196 -11.896172 0 290800 -11.896643 -11.896643 -1.3571937 -1.0540357 -0.48651958 -2.5310259 -11.896643 0 290900 -11.896644 -11.896644 -0.60193288 -1.1468146 1.088691 -1.747675 -11.896644 0 291000 -11.896645 -11.896645 -0.49574213 -0.044384656 -0.1007357 -1.342106 -11.896645 0 291100 -11.896645 -11.896645 0.14217977 0.3442368 0.0031561679 0.079146338 -11.896645 0 291200 -11.896645 -11.896645 0.024470543 0.0094227968 0.0572063 0.0067825336 -11.896645 0 291300 -11.896645 -11.896645 0.003435104 -0.0035655986 0.0061290437 0.0077418668 -11.896645 0 291400 -11.896645 -11.896645 0.00049791435 0.00063137093 -0.0005681616 0.0014305337 -11.896645 0 291440 -11.896645 -11.896645 1.9642779e-06 6.5723501e-06 1.3630433e-07 -8.1582071e-07 -11.896645 0 Loop time of 2.46152 on 1 procs for 719 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.896171963 -11.8966452681 -11.8966452681 Force two-norm initial, final = 0.0917272 8.31882e-08 Force max component initial, final = 0.0841324 1.7309e-08 Final line search alpha, max atom move = 0.5 8.65449e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1968 | 2.1968 | 2.1968 | 0.0 | 89.25 Neigh | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.13 Comm | 0.064186 | 0.064186 | 0.064186 | 0.0 | 2.61 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.04 Other | | 0.1962 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 2 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 : 291440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291440 -11.901969 -11.901969 -59.133145 25.08042 -27.353019 -175.12684 -11.901969 0 291500 -11.902383 -11.902383 6.6155586 28.463653 5.7595938 -14.376571 -11.902383 0 291600 -11.902392 -11.902392 -0.16673351 -0.97115052 0.71427395 -0.24332396 -11.902392 0 291700 -11.902392 -11.902392 -0.019366175 -0.020413086 -0.023946016 -0.013739423 -11.902392 0 291800 -11.902392 -11.902392 9.9111626e-05 7.9437215e-05 0.0001111606 0.00010673706 -11.902392 0 291900 -11.902392 -11.902392 -6.4131419e-06 -2.2901202e-06 -6.282646e-06 -1.066666e-05 -11.902392 0 292000 -11.902392 -11.902392 3.8455824e-07 -2.3676757e-08 7.333189e-07 4.4403258e-07 -11.902392 0 292100 -11.902392 -11.902392 6.2978971e-10 -3.5021618e-09 2.2127568e-09 3.1787741e-09 -11.902392 0 292162 -11.902392 -11.902392 5.63414e-10 2.7809943e-09 -6.8353986e-10 -4.0721239e-10 -11.902392 0 Loop time of 1.87028 on 1 procs for 722 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 = -11.9019690378 -11.9023916658 -11.9023916658 Force two-norm initial, final = 0.0862869 1.31825e-12 Force max component initial, final = 0.0787093 1.24927e-12 Final line search alpha, max atom move = 1 1.24927e-12 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.565 | 1.565 | 1.565 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089046 | 0.089046 | 0.089046 | 0.0 | 4.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.2152 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292162 -11.906685 -11.906685 -48.58792 23.196117 -27.207259 -141.75262 -11.906685 0 292200 -11.906943 -11.906943 0.92114804 -4.1788129 9.831724 -2.889467 -11.906943 0 292300 -11.906956 -11.906956 0.81394361 -0.83884995 1.2181013 2.0625795 -11.906956 0 292400 -11.906956 -11.906956 0.19790625 0.36810993 0.097004977 0.12860385 -11.906956 0 292500 -11.906956 -11.906956 0.00039906597 -0.0028285283 0.0019793659 0.0020463603 -11.906956 0 292517 -11.906956 -11.906956 1.7469361e-08 -0.0001480489 0.00017025923 -2.2157924e-05 -11.906956 0 Loop time of 1.14872 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9066847954 -11.9069557018 -11.9069557018 Force two-norm initial, final = 0.070317 3.79774e-07 Force max component initial, final = 0.0636876 7.64819e-08 Final line search alpha, max atom move = 0.5 3.82409e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91539 | 0.91539 | 0.91539 | 0.0 | 79.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037548 | 0.037548 | 0.037548 | 0.0 | 3.27 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.04 Other | | 0.1952 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 292517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292517 -11.909225 -11.909225 -24.921387 21.578829 -22.840896 -73.502095 -11.909225 0 292600 -11.909299 -11.909299 1.0419777 -1.7536394 2.7404212 2.1391514 -11.909299 0 292700 -11.909299 -11.909299 -0.12556729 -0.089325765 -0.050999108 -0.23637699 -11.909299 0 292800 -11.909299 -11.909299 0.1089305 0.065752174 0.12071924 0.14032008 -11.909299 0 292900 -11.909299 -11.909299 0.02548875 0.046522233 0.038171747 -0.0082277294 -11.909299 0 293000 -11.909299 -11.909299 -0.00091619715 0.0055464797 0.0067955028 -0.015090574 -11.909299 0 293100 -11.909299 -11.909299 -6.6133385e-06 -4.8594675e-06 -2.4292206e-06 -1.2551327e-05 -11.909299 0 293200 -11.909299 -11.909299 -4.5540506e-06 -6.0264043e-06 -5.2022218e-06 -2.4335257e-06 -11.909299 0 293300 -11.909299 -11.909299 1.618001e-07 1.4843389e-07 1.3634579e-07 2.0062061e-07 -11.909299 0 293321 -11.909299 -11.909299 -1.4795895e-07 -1.8289706e-07 -1.2208783e-07 -1.3889197e-07 -11.909299 0 Loop time of 2.51434 on 1 procs for 804 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092251024 -11.9092991179 -11.9092991179 Force two-norm initial, final = 0.0383024 1.25799e-10 Force max component initial, final = 0.0330146 8.21298e-11 Final line search alpha, max atom move = 1 8.21298e-11 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1528 | 2.1528 | 2.1528 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 4.84 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.04 Other | | 0.2385 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 293321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293321 -11.908657 -11.908657 8.0333062 18.225184 -14.166533 20.041268 -11.908657 0 293400 -11.908662 -11.908662 0.023586956 0.045212775 0.054189094 -0.028641001 -11.908662 0 293500 -11.908662 -11.908662 0.0098053601 0.014465962 0.013700206 0.0012499119 -11.908662 0 293600 -11.908662 -11.908662 0.085753071 0.077448319 0.12151158 0.058299319 -11.908662 0 293700 -11.908662 -11.908662 0.006359117 0.00324709 0.0085058081 0.0073244528 -11.908662 0 293800 -11.908662 -11.908662 -0.00033043351 1.0209002e-05 -0.00043315012 -0.00056835941 -11.908662 0 293900 -11.908662 -11.908662 6.0151452e-06 -6.2558163e-06 2.3574858e-06 2.1943766e-05 -11.908662 0 294000 -11.908662 -11.908662 -2.6895204e-08 -3.9716096e-08 7.546053e-08 -1.1643005e-07 -11.908662 0 Loop time of 1.56701 on 1 procs for 679 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 = -11.9086566453 -11.908661825 -11.908661825 Force two-norm initial, final = 0.0141655 9.23995e-11 Force max component initial, final = 0.00900065 5.22892e-11 Final line search alpha, max atom move = 1 5.22892e-11 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 2.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.07 Other | | 0.2098 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 294000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294000 -11.904831 -11.904831 42.07233 10.66961 -4.9892301 120.53661 -11.904831 0 294100 -11.905008 -11.905008 0.19352606 -0.23380599 0.80580058 0.0085835971 -11.905008 0 294200 -11.905008 -11.905008 0.0055597897 0.0047470581 0.0078458927 0.0040864185 -11.905008 0 294300 -11.905008 -11.905008 0.00078721173 0.0012576688 -0.00037850314 0.0014824695 -11.905008 0 294400 -11.905008 -11.905008 8.181847e-06 0.0001207876 -0.00013050009 3.4258034e-05 -11.905008 0 294480 -11.905008 -11.905008 8.2641992e-11 -2.1102602e-08 1.0965387e-08 1.0385141e-08 -11.905008 0 Loop time of 0.76976 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 = -11.9048305191 -11.9050077154 -11.9050077154 Force two-norm initial, final = 0.0586363 1.35106e-11 Force max component initial, final = 0.0541359 9.48007e-12 Final line search alpha, max atom move = 1 9.48007e-12 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6535 | 0.6535 | 0.6535 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 3.96 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.08505 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294480 -11.898582 -11.898582 70.55288 2.636547 4.0255964 204.9965 -11.898582 0 294500 -11.899017 -11.899017 16.289683 55.859309 -11.680966 4.6907058 -11.899017 0 294600 -11.899073 -11.899073 -0.013163627 -0.51666979 -0.29721874 0.77439765 -11.899073 0 294700 -11.899073 -11.899073 0.0068792061 0.0076436122 0.0075375709 0.0054564354 -11.899073 0 294800 -11.899073 -11.899073 0.0024017707 0.0013172594 0.00074573575 0.005142317 -11.899073 0 294900 -11.899073 -11.899073 3.0795205e-05 5.0045905e-05 4.9832511e-05 -7.4928029e-06 -11.899073 0 295000 -11.899073 -11.899073 1.0541188e-06 2.6242715e-06 1.2305935e-06 -6.9250863e-07 -11.899073 0 295100 -11.899073 -11.899073 1.1765867e-08 2.6818226e-09 1.373255e-08 1.8883229e-08 -11.899073 0 295129 -11.899073 -11.899073 -1.6780183e-08 -1.0113186e-08 -3.8695115e-08 -1.5322487e-09 -11.899073 0 Loop time of 1.631 on 1 procs for 649 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8985819948 -11.8990729229 -11.8990729229 Force two-norm initial, final = 0.099312 1.82396e-11 Force max component initial, final = 0.0920881 1.73882e-11 Final line search alpha, max atom move = 1 1.73882e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 82.61 Neigh | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.13 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 4.88 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.2009 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 2 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 : 295129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295129 -11.891186 -11.891186 86.140237 -7.6760172 9.5145437 256.58218 -11.891186 0 295200 -11.891917 -11.891917 2.8791763 2.0270559 4.2432915 2.3671814 -11.891917 0 295300 -11.891921 -11.891921 -0.40191022 -0.67050665 -0.71016331 0.17493929 -11.891921 0 295400 -11.891921 -11.891921 0.094264292 0.049649578 0.12659738 0.10654592 -11.891921 0 295500 -11.891921 -11.891921 0.0028460501 -0.061362874 -0.045194088 0.11509511 -11.891921 0 295600 -11.891921 -11.891921 1.3584509e-05 1.3905109e-05 2.8228991e-05 -1.3805726e-06 -11.891921 0 295700 -11.891921 -11.891921 3.0705973e-09 -1.0535834e-08 9.034145e-09 1.0713481e-08 -11.891921 0 295768 -11.891921 -11.891921 -1.2220757e-09 -1.5677532e-09 -1.8170084e-09 -2.8146557e-10 -11.891921 0 Loop time of 2.29783 on 1 procs for 639 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8911863605 -11.8919205337 -11.8919205337 Force two-norm initial, final = 0.124277 1.39937e-12 Force max component initial, final = 0.115302 8.16833e-13 Final line search alpha, max atom move = 1 8.16833e-13 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 83.52 Neigh | 0.029081 | 0.029081 | 0.029081 | 0.0 | 1.27 Comm | 0.089844 | 0.089844 | 0.089844 | 0.0 | 3.91 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.2585 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 8 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 : 295768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295768 -11.883649 -11.883649 93.014713 -11.149714 12.60814 277.58571 -11.883649 0 295800 -11.884435 -11.884435 -18.441088 -4.9850472 -43.025948 -7.3122695 -11.884435 0 295900 -11.884475 -11.884475 -0.28252287 1.6905452 -0.98691462 -1.5511992 -11.884475 0 296000 -11.884476 -11.884476 -0.1762041 -0.81241288 0.12868689 0.15511368 -11.884476 0 296100 -11.884476 -11.884476 -0.20108472 -0.276274 -0.26144893 -0.065531235 -11.884476 0 296200 -11.884476 -11.884476 -0.010092602 -0.022819091 0.008088433 -0.015547149 -11.884476 0 296300 -11.884476 -11.884476 3.34805e-05 0.00046902221 -0.0002734665 -9.5114216e-05 -11.884476 0 296400 -11.884476 -11.884476 1.6184498e-06 8.9385653e-07 4.4428367e-06 -4.8134376e-07 -11.884476 0 296474 -11.884476 -11.884476 -9.561155e-11 -8.1783338e-09 -1.7661215e-10 8.0681113e-09 -11.884476 0 Loop time of 2.37804 on 1 procs for 706 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8836493202 -11.8844758069 -11.8844758069 Force two-norm initial, final = 0.134234 1.68501e-10 Force max component initial, final = 0.124795 3.82539e-11 Final line search alpha, max atom move = 0.5 1.91269e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0844 | 2.0844 | 2.0844 | 0.0 | 87.65 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 1.00 Comm | 0.061352 | 0.061352 | 0.061352 | 0.0 | 2.58 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.04 Other | | 0.2074 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 7 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 : 296474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296474 -11.876589 -11.876589 88.859188 -16.401525 13.070758 269.90833 -11.876589 0 296500 -11.87729 -11.87729 2.097061 6.7100947 9.3313506 -9.7502622 -11.87729 0 296600 -11.877362 -11.877362 -0.092632098 -0.21658848 -0.071053419 0.0097456014 -11.877362 0 296700 -11.877362 -11.877362 -0.013329792 -0.013300516 -0.017723784 -0.0089650747 -11.877362 0 296800 -11.877362 -11.877362 -0.0038675774 -0.004728694 -0.0047460925 -0.0021279456 -11.877362 0 296829 -11.877362 -11.877362 -4.1501382e-06 -1.3386731e-05 0.00010957643 -0.00010864011 -11.877362 0 Loop time of 1.17632 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8765886651 -11.8773620899 -11.8773620899 Force two-norm initial, final = 0.130545 4.31877e-07 Force max component initial, final = 0.121402 9.82051e-08 Final line search alpha, max atom move = 0.5 4.91026e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048633 | 0.048633 | 0.048633 | 0.0 | 4.13 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.1217 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296829 -11.870305 -11.870305 81.365563 -17.98814 11.960437 250.12439 -11.870305 0 296900 -11.870952 -11.870952 -0.30496671 -2.0092952 0.95779624 0.13659881 -11.870952 0 297000 -11.870955 -11.870955 -0.082933321 -0.37075647 -0.25408431 0.37604082 -11.870955 0 297100 -11.870955 -11.870955 -0.08598512 -0.14584125 -0.093860382 -0.018253726 -11.870955 0 297200 -11.870955 -11.870955 -0.039056075 -0.051905836 -0.015683566 -0.049578823 -11.870955 0 297300 -11.870955 -11.870955 0.0054509118 -0.00060623087 0.0053428637 0.011616103 -11.870955 0 297334 -11.870955 -11.870955 -0.00029849629 -0.00018662342 -0.00070586263 -3.0028262e-06 -11.870955 0 Loop time of 1.73613 on 1 procs for 505 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8703046834 -11.8709547852 -11.8709547852 Force two-norm initial, final = 0.120751 4.5254e-07 Force max component initial, final = 0.112557 3.1777e-07 Final line search alpha, max atom move = 1 3.1777e-07 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5299 | 1.5299 | 1.5299 | 0.0 | 88.12 Neigh | 0.0035963 | 0.0035963 | 0.0035963 | 0.0 | 0.21 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 2.86 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.04 Other | | 0.152 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 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 : 297334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297334 -11.864928 -11.864928 69.808799 -17.842059 11.614348 215.65411 -11.864928 0 297400 -11.865418 -11.865418 -0.8992227 -0.38825492 -1.3826068 -0.92680634 -11.865418 0 297500 -11.865424 -11.865424 -0.0172494 -0.048791406 -0.0089190261 0.0059622328 -11.865424 0 297600 -11.865424 -11.865424 -0.068323053 -0.047778421 -0.11849462 -0.03869612 -11.865424 0 297694 -11.865424 -11.865424 4.112541e-06 0.0010203579 -0.00068594269 -0.00032207755 -11.865424 0 Loop time of 1.14891 on 1 procs for 360 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8649280611 -11.8654244771 -11.8654244771 Force two-norm initial, final = 0.104269 1.01919e-06 Force max component initial, final = 0.0970895 4.5959e-07 Final line search alpha, max atom move = 0.5 2.29795e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 87.05 Neigh | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.23 Comm | 0.050985 | 0.050985 | 0.050985 | 0.0 | 4.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.04 Other | | 0.09464 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 2 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 : 297694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297694 -11.860487 -11.860487 58.103168 -16.658579 10.188238 180.77985 -11.860487 0 297700 -11.860724 -11.860724 -6.8300241 -9.6527277 2.0941738 -12.931518 -11.860724 0 297800 -11.860831 -11.860831 1.264159 1.9895652 1.1079563 0.6949556 -11.860831 0 297900 -11.860835 -11.860835 -0.22085834 -0.46926149 -0.67375871 0.48044518 -11.860835 0 298000 -11.860835 -11.860835 0.0019761751 -0.0063467632 0.011770503 0.00050478564 -11.860835 0 298074 -11.860835 -11.860835 0.0039190075 0.0043377528 0.0034330138 0.003986256 -11.860835 0 Loop time of 0.890211 on 1 procs for 380 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8604865287 -11.8608350522 -11.8608350522 Force two-norm initial, final = 0.0873824 3.36117e-06 Force max component initial, final = 0.0814219 1.95446e-06 Final line search alpha, max atom move = 1 1.95446e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74135 | 0.74135 | 0.74135 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038941 | 0.038941 | 0.038941 | 0.0 | 4.37 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.1092 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298074 -11.856962 -11.856962 46.056828 -13.347285 7.4154676 144.1023 -11.856962 0 298100 -11.85717 -11.85717 5.8715424 9.6875727 2.1259878 5.8010667 -11.85717 0 298200 -11.857186 -11.857186 0.061491274 0.72251317 0.12941842 -0.66745777 -11.857186 0 298300 -11.857186 -11.857186 0.025432311 0.085113928 -0.14314541 0.13432841 -11.857186 0 298400 -11.857186 -11.857186 -0.012431602 0.027366879 -0.058710077 -0.0059516087 -11.857186 0 298500 -11.857186 -11.857186 0.0014717182 -0.0004246265 0.00087105371 0.0039687274 -11.857186 0 298600 -11.857186 -11.857186 0.00054250569 0.001070072 0.00036555762 0.00019188746 -11.857186 0 298700 -11.857186 -11.857186 0.0003265068 7.9781278e-05 0.00050383968 0.00039589943 -11.857186 0 298800 -11.857186 -11.857186 -0.00037443304 -0.00049182464 -0.00035742844 -0.00027404605 -11.857186 0 298900 -11.857186 -11.857186 -4.9356653e-05 -0.0002374554 4.5655854e-05 4.3729583e-05 -11.857186 0 298938 -11.857186 -11.857186 3.4016461e-05 5.4829308e-05 2.5946297e-05 2.1273777e-05 -11.857186 0 Loop time of 2.85188 on 1 procs for 864 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8569624975 -11.8571860774 -11.8571860774 Force two-norm initial, final = 0.0695861 3.06789e-08 Force max component initial, final = 0.064925 2.47109e-08 Final line search alpha, max atom move = 1 2.47109e-08 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3179 | 2.3179 | 2.3179 | 0.0 | 81.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 4.89 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.05 Other | | 0.3928 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298938 -11.854341 -11.854341 33.326917 -12.0065 5.0521808 106.93507 -11.854341 0 299000 -11.854465 -11.854465 -0.62866577 -2.5097791 -1.5820642 2.2058459 -11.854465 0 299100 -11.854466 -11.854466 0.00063825033 0.0049923608 0.021636025 -0.024713635 -11.854466 0 299176 -11.854466 -11.854466 -0.0014364786 0.012491747 -0.004430054 -0.012371129 -11.854466 0 Loop time of 0.869829 on 1 procs for 238 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8543407441 -11.8544657931 -11.8544657931 Force two-norm initial, final = 0.0517033 8.25177e-06 Force max component initial, final = 0.048193 5.63104e-06 Final line search alpha, max atom move = 1 5.63104e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64752 | 0.64752 | 0.64752 | 0.0 | 74.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 4.39 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.04 Other | | 0.1837 | | | 21.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299176 -11.852599 -11.852599 22.234813 -7.9650509 3.5865071 71.082983 -11.852599 0 299200 -11.852649 -11.852649 -15.600277 -19.291155 -11.007804 -16.501873 -11.852649 0 299300 -11.852655 -11.852655 0.20880532 -0.0019500556 0.035015651 0.59335035 -11.852655 0 299400 -11.852655 -11.852655 0.03167623 0.072604761 0.06293242 -0.040508491 -11.852655 0 299500 -11.852655 -11.852655 -0.015231642 -0.009811049 -0.010729162 -0.025154716 -11.852655 0 299600 -11.852655 -11.852655 -0.00041233417 -0.00087672226 -0.00087185665 0.00051157639 -11.852655 0 299700 -11.852655 -11.852655 -0.00012968088 -0.00018084211 -0.00030703639 9.8835882e-05 -11.852655 0 299800 -11.852655 -11.852655 -5.8882659e-05 -9.4560585e-05 -7.5506418e-05 -6.5809725e-06 -11.852655 0 299883 -11.852655 -11.852655 1.4443747e-07 9.4677084e-07 -6.7422251e-07 1.6076409e-07 -11.852655 0 Loop time of 2.2943 on 1 procs for 707 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8525987237 -11.8526546749 -11.8526546749 Force two-norm initial, final = 0.0343514 1.24031e-08 Force max component initial, final = 0.0320421 2.12156e-09 Final line search alpha, max atom move = 0.5 1.06078e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9402 | 1.9402 | 1.9402 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087737 | 0.087737 | 0.087737 | 0.0 | 3.82 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.05 Other | | 0.2649 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 299883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299883 -11.851721 -11.851721 12.371357 -2.2821562 2.2721772 37.124051 -11.851721 0 299900 -11.851734 -11.851734 2.2369134 -0.72662462 2.0885436 5.3488212 -11.851734 0 300000 -11.851736 -11.851736 0.26111335 0.26120915 -0.12154295 0.64367386 -11.851736 0 300100 -11.851736 -11.851736 0.039510313 0.040664613 0.083578822 -0.005712496 -11.851736 0 300200 -11.851736 -11.851736 0.0039344352 0.0059157435 -0.0050400908 0.010927653 -11.851736 0 300300 -11.851736 -11.851736 -0.0013954902 0.00055754965 -0.0027083812 -0.0020356389 -11.851736 0 300400 -11.851736 -11.851736 1.7213555e-05 0.00010933524 -6.9475019e-05 1.1780441e-05 -11.851736 0 300500 -11.851736 -11.851736 4.4264078e-05 2.268749e-05 6.6547819e-05 4.3556925e-05 -11.851736 0 300516 -11.851736 -11.851736 -3.1822293e-06 -5.4316308e-06 -7.5829885e-07 -3.3567584e-06 -11.851736 0 Loop time of 1.69091 on 1 procs for 633 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8517209884 -11.8517359014 -11.8517359014 Force two-norm initial, final = 0.0178191 3.37835e-09 Force max component initial, final = 0.0167368 2.44897e-09 Final line search alpha, max atom move = 1 2.44897e-09 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 3.96 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.06 Other | | 0.1838 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300516 -11.851698 -11.851698 -0.14608387 -0.95022832 -0.11565539 0.62763211 -11.851698 0 300600 -11.851698 -11.851698 0.0047732618 0.002439811 0.0041957301 0.0076842444 -11.851698 0 300700 -11.851698 -11.851698 4.4163648e-07 -1.0723648e-07 -4.029491e-07 1.835095e-06 -11.851698 0 300752 -11.851698 -11.851698 1.1569368e-06 9.8719363e-07 7.7494497e-07 1.7086718e-06 -11.851698 0 Loop time of 0.570586 on 1 procs for 236 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8516981534 -11.8516981734 -11.8516981734 Force two-norm initial, final = 0.00057334 9.71606e-10 Force max component initial, final = 0.00042843 7.70389e-10 Final line search alpha, max atom move = 1 7.70389e-10 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45454 | 0.45454 | 0.45454 | 0.0 | 79.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 4.58 Output | 0.015927 | 0.015927 | 0.015927 | 0.0 | 2.79 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.06 Other | | 0.07366 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300752 -11.852533 -11.852533 -9.1848123 4.7670596 -1.1106577 -31.210839 -11.852533 0 300800 -11.852544 -11.852544 1.2223131 -0.57722251 -0.12607759 4.3702394 -11.852544 0 300900 -11.852544 -11.852544 -0.0011024043 0.049431809 -0.19004736 0.13730834 -11.852544 0 301000 -11.852544 -11.852544 -0.022049877 -0.052559097 -0.11418203 0.10059149 -11.852544 0 301100 -11.852544 -11.852544 0.023424576 0.035223308 -0.0008093852 0.035859806 -11.852544 0 301200 -11.852544 -11.852544 -0.0048438444 -0.0046305942 -0.0038965058 -0.0060044333 -11.852544 0 301300 -11.852544 -11.852544 -0.00020762664 -0.0012854516 -0.00064418155 0.0013067532 -11.852544 0 301400 -11.852544 -11.852544 0.00043018601 0.00026777597 0.00039740648 0.00062537558 -11.852544 0 301458 -11.852544 -11.852544 -4.3455794e-08 4.142993e-06 -3.4619016e-06 -8.1145881e-07 -11.852544 0 Loop time of 1.45102 on 1 procs for 706 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8525328877 -11.8525444124 -11.8525444124 Force two-norm initial, final = 0.0151591 4.47016e-08 Force max component initial, final = 0.014072 7.80711e-09 Final line search alpha, max atom move = 0.5 3.90355e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056965 | 0.056965 | 0.056965 | 0.0 | 3.93 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1675 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 301458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301458 -11.854228 -11.854228 -20.103768 7.1260558 -3.2039439 -64.233417 -11.854228 0 301500 -11.854274 -11.854274 5.3071684 4.7509058 4.3988929 6.7717064 -11.854274 0 301600 -11.854277 -11.854277 0.42634583 0.57856188 0.038703667 0.66177194 -11.854277 0 301700 -11.854277 -11.854277 0.0099186012 0.034941629 -0.0025596719 -0.0026261536 -11.854277 0 301800 -11.854277 -11.854277 -0.0005840862 0.0019017311 0.0010841098 -0.0047380994 -11.854277 0 301820 -11.854277 -11.854277 -1.598213e-06 -4.8191391e-06 -1.4413251e-06 1.4658254e-06 -11.854277 0 Loop time of 1.25467 on 1 procs for 362 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8542277556 -11.8542767382 -11.8542767382 Force two-norm initial, final = 0.0310243 7.48795e-08 Force max component initial, final = 0.0289591 1.48962e-08 Final line search alpha, max atom move = 0.5 7.44808e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0952 | 1.0952 | 1.0952 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 2.17 Output | 0.012398 | 0.012398 | 0.012398 | 0.0 | 0.99 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.04 Other | | 0.1193 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 301820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301820 -11.856801 -11.856801 -30.196605 9.7938821 -4.5417609 -95.841936 -11.856801 0 301900 -11.856909 -11.856909 -4.1033012 -7.3699257 -2.3191536 -2.6208245 -11.856909 0 302000 -11.856912 -11.856912 -1.0741629 -1.8053431 -0.43163004 -0.98551552 -11.856912 0 302100 -11.856912 -11.856912 0.48096304 0.330238 0.56641985 0.54623127 -11.856912 0 302200 -11.856912 -11.856912 -0.023935914 0.0074545266 0.03410256 -0.11336483 -11.856912 0 302300 -11.856912 -11.856912 -0.045814102 -0.023350697 -0.054630731 -0.059460877 -11.856912 0 302400 -11.856912 -11.856912 0.0017095648 -0.00025924442 0.0041543809 0.001233558 -11.856912 0 302500 -11.856912 -11.856912 0.00053086816 0.00026917609 0.0010876504 0.00023577796 -11.856912 0 302526 -11.856912 -11.856912 -2.3068422e-06 0.00016072648 0.00013307775 -0.00030072475 -11.856912 0 Loop time of 1.55644 on 1 procs for 706 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8568007419 -11.8569120704 -11.8569120704 Force two-norm initial, final = 0.0462631 5.08617e-07 Force max component initial, final = 0.0432037 1.35561e-07 Final line search alpha, max atom move = 0.5 6.77805e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 81.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07812 | 0.07812 | 0.07812 | 0.0 | 5.02 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.013101 | 0.013101 | 0.013101 | 0.0 | 0.84 Other | | 0.1979 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 302526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302526 -11.860274 -11.860274 -40.528151 11.353944 -6.4097871 -126.52861 -11.860274 0 302600 -11.860469 -11.860469 -1.6203641 -1.8823077 -1.0153953 -1.9633893 -11.860469 0 302700 -11.860472 -11.860472 0.30191936 -0.26184247 0.58029035 0.5873102 -11.860472 0 302800 -11.860472 -11.860472 0.0065539699 -0.029729207 0.0036032977 0.045787819 -11.860472 0 302881 -11.860472 -11.860472 -3.6423329e-08 -3.5094422e-05 7.3844461e-05 -3.8859309e-05 -11.860472 0 Loop time of 0.76108 on 1 procs for 355 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8602741685 -11.8604723556 -11.8604723556 Force two-norm initial, final = 0.0610464 5.77745e-07 Force max component initial, final = 0.0570249 9.1413e-08 Final line search alpha, max atom move = 0.5 4.57065e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62214 | 0.62214 | 0.62214 | 0.0 | 81.74 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.07 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 3.35 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.07 Other | | 0.09706 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 10 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 : 302881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302881 -11.864666 -11.864666 -50.575778 13.483718 -8.5684977 -156.64255 -11.864666 0 302900 -11.864928 -11.864928 1.9483678 5.7346583 6.9682292 -6.857784 -11.864928 0 303000 -11.864974 -11.864974 0.78131743 -2.243489 4.6285648 -0.041123497 -11.864974 0 303100 -11.864974 -11.864974 -0.14948467 -0.42096464 0.13809729 -0.16558665 -11.864974 0 303200 -11.864974 -11.864974 -0.019190676 -0.032957751 -0.017420514 -0.0071937643 -11.864974 0 303300 -11.864974 -11.864974 -0.003197018 -0.0059328609 -0.0053009818 0.0016427888 -11.864974 0 303400 -11.864974 -11.864974 -0.00012970457 -0.00013189006 -0.00021337487 -4.3848793e-05 -11.864974 0 303500 -11.864974 -11.864974 -3.9867601e-05 -0.00021281144 0.00011103786 -1.7829232e-05 -11.864974 0 303587 -11.864974 -11.864974 -1.0356822e-08 -5.3661796e-07 8.2819621e-07 -3.2264872e-07 -11.864974 0 Loop time of 1.45857 on 1 procs for 706 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8646658745 -11.8649739442 -11.8649739442 Force two-norm initial, final = 0.0755625 4.936e-09 Force max component initial, final = 0.0705774 1.10972e-09 Final line search alpha, max atom move = 0.5 5.54858e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2494 | 1.2494 | 1.2494 | 0.0 | 85.66 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 0.96 Comm | 0.045756 | 0.045756 | 0.045756 | 0.0 | 3.14 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1483 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 13 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 : 303587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303587 -11.869981 -11.869981 -59.704889 13.915085 -9.9642848 -183.06547 -11.869981 0 303600 -11.870335 -11.870335 -23.489088 -24.515178 -37.761623 -8.1904622 -11.870335 0 303700 -11.870416 -11.870416 0.49441074 -0.77628947 1.046825 1.2126967 -11.870416 0 303800 -11.870416 -11.870416 0.054900699 -0.037832316 0.25507043 -0.052536019 -11.870416 0 303900 -11.870416 -11.870416 -0.011627952 -0.010643778 -0.012788392 -0.011451687 -11.870416 0 304000 -11.870416 -11.870416 -0.00022064743 -0.0001130861 -8.9327406e-05 -0.00045952878 -11.870416 0 304100 -11.870416 -11.870416 1.4045589e-05 5.8461906e-05 1.9838049e-05 -3.6163187e-05 -11.870416 0 304200 -11.870416 -11.870416 3.6397918e-08 2.72731e-09 5.414315e-08 5.2323293e-08 -11.870416 0 304300 -11.870416 -11.870416 5.3861191e-10 -3.0623169e-10 9.6927201e-10 9.5279541e-10 -11.870416 0 304316 -11.870416 -11.870416 1.6001441e-09 -4.8194008e-09 4.5880464e-09 5.0317868e-09 -11.870416 0 Loop time of 1.54034 on 1 procs for 729 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 = -11.8699813518 -11.8704159954 -11.8704159954 Force two-norm initial, final = 0.0883497 3.85419e-12 Force max component initial, final = 0.0824544 2.26639e-12 Final line search alpha, max atom move = 1 2.26639e-12 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 83.86 Neigh | 0.020081 | 0.020081 | 0.020081 | 0.0 | 1.30 Comm | 0.048328 | 0.048328 | 0.048328 | 0.0 | 3.14 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.06 Other | | 0.1791 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 14 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 : 304316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304316 -11.876177 -11.876177 -67.638765 14.368977 -10.920493 -206.36478 -11.876177 0 304400 -11.876738 -11.876738 0.20644311 1.1939386 0.0097390349 -0.58434832 -11.876738 0 304500 -11.876739 -11.876739 0.20007861 0.2644919 0.0070384676 0.32870546 -11.876739 0 304600 -11.876739 -11.876739 0.013142417 0.076356549 0.012794184 -0.049723481 -11.876739 0 304676 -11.876739 -11.876739 -3.973711e-06 -0.0003110916 0.0004283558 -0.00012918534 -11.876739 0 Loop time of 0.974591 on 1 procs for 360 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8761767132 -11.8767392028 -11.8767392028 Force two-norm initial, final = 0.0996337 7.03082e-07 Force max component initial, final = 0.0929111 1.92781e-07 Final line search alpha, max atom move = 0.5 9.63906e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80047 | 0.80047 | 0.80047 | 0.0 | 82.13 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.22 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 2.72 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.05 Other | | 0.1255 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 18 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 : 304676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304676 -11.883113 -11.883113 -73.467536 13.582077 -10.82631 -223.15838 -11.883113 0 304700 -11.883714 -11.883714 -23.01627 -28.468226 -27.468773 -13.111812 -11.883714 0 304800 -11.883785 -11.883785 0.55148158 -0.93053284 1.1722872 1.4126904 -11.883785 0 304900 -11.883785 -11.883785 0.25838168 0.65962382 0.21447435 -0.098953136 -11.883785 0 305000 -11.883785 -11.883785 0.23958804 0.26461598 0.081922349 0.37222577 -11.883785 0 305100 -11.883785 -11.883785 0.028227116 0.0054939542 0.037013457 0.042173935 -11.883785 0 305200 -11.883785 -11.883785 -0.0013067932 -0.0014601115 -0.00018292875 -0.0022773394 -11.883785 0 305300 -11.883785 -11.883785 1.9335561e-05 1.7808138e-05 1.5316187e-05 2.4882357e-05 -11.883785 0 305400 -11.883785 -11.883785 7.9256243e-06 5.9828466e-06 1.1385152e-05 6.4088746e-06 -11.883785 0 305500 -11.883785 -11.883785 6.2829176e-08 1.075936e-07 3.630688e-09 7.7263235e-08 -11.883785 0 305600 -11.883785 -11.883785 9.4674217e-10 1.723895e-09 8.1001656e-10 3.0631491e-10 -11.883785 0 305694 -11.883785 -11.883785 -5.5301961e-10 -9.404167e-10 9.3605401e-10 -1.6546962e-09 -11.883785 0 Loop time of 2.3591 on 1 procs for 1018 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 = -11.8831132202 -11.8837849674 -11.8837849674 Force two-norm initial, final = 0.107774 1.04087e-12 Force max component initial, final = 0.100427 7.44685e-13 Final line search alpha, max atom move = 1 7.44685e-13 Iterations, force evaluations = 1018 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9666 | 1.9666 | 1.9666 | 0.0 | 83.36 Neigh | 0.041457 | 0.041457 | 0.041457 | 0.0 | 1.76 Comm | 0.069493 | 0.069493 | 0.069493 | 0.0 | 2.95 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.05 Other | | 0.2799 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 21 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 : 305694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305694 -11.890489 -11.890489 -75.479679 11.121244 -9.7444953 -227.81578 -11.890489 0 305700 -11.890967 -11.890967 -77.303345 -58.803975 -117.9132 -55.192859 -11.890967 0 305800 -11.891209 -11.891209 1.0024087 2.2310913 -0.18067248 0.95680736 -11.891209 0 305900 -11.891209 -11.891209 0.083862852 -0.5778122 0.33470868 0.49469207 -11.891209 0 306000 -11.891209 -11.891209 0.028522405 0.1705341 0.050443139 -0.13541002 -11.891209 0 306100 -11.891209 -11.891209 0.16387921 0.16711451 0.13459244 0.18993069 -11.891209 0 306200 -11.891209 -11.891209 0.0010170627 0.014684208 0.010550478 -0.022183498 -11.891209 0 306300 -11.891209 -11.891209 -0.0063024898 -0.0061808407 -0.0062548643 -0.0064717644 -11.891209 0 306400 -11.891209 -11.891209 -1.0904408e-05 -0.00027261687 0.00022943313 1.047052e-05 -11.891209 0 Loop time of 1.54486 on 1 procs for 706 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8904891004 -11.8912092137 -11.8912092137 Force two-norm initial, final = 0.110153 4.50206e-07 Force max component initial, final = 0.102474 1.22552e-07 Final line search alpha, max atom move = 0.5 6.12759e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 80.18 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 1.59 Comm | 0.075542 | 0.075542 | 0.075542 | 0.0 | 4.89 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.85 Other | | 0.1927 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 22 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 : 306400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306400 -11.897749 -11.897749 -72.52962 6.0358266 -6.7115891 -216.9131 -11.897749 0 306500 -11.898405 -11.898405 -4.7043089 -4.2596671 -3.8100334 -6.0432262 -11.898405 0 306600 -11.89841 -11.89841 0.092371957 0.41448111 -0.2051044 0.06773916 -11.89841 0 306700 -11.89841 -11.89841 0.021140833 0.029736127 0.017930318 0.015756053 -11.89841 0 306800 -11.89841 -11.89841 -0.00065198755 -0.00073648936 -0.00081558746 -0.00040388584 -11.89841 0 306900 -11.89841 -11.89841 0.00043046714 0.00057229859 0.00050744317 0.00021165965 -11.89841 0 307000 -11.89841 -11.89841 -2.9676923e-05 -3.256889e-05 -3.7131178e-05 -1.9330701e-05 -11.89841 0 307100 -11.89841 -11.89841 1.3715893e-05 1.8930935e-05 1.6734537e-05 5.4822067e-06 -11.89841 0 307200 -11.89841 -11.89841 1.4711517e-07 9.1970194e-09 4.6163594e-07 -2.9487451e-08 -11.89841 0 307274 -11.89841 -11.89841 -5.9559771e-09 -7.1138517e-09 -6.48375e-09 -4.2703294e-09 -11.89841 0 Loop time of 1.65268 on 1 procs for 874 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8977494088 -11.8984102717 -11.8984102717 Force two-norm initial, final = 0.104905 5.01899e-12 Force max component initial, final = 0.0975228 3.19651e-12 Final line search alpha, max atom move = 1 3.19651e-12 Iterations, force evaluations = 874 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 83.32 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 0.86 Comm | 0.057551 | 0.057551 | 0.057551 | 0.0 | 3.48 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.07 Other | | 0.2027 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 11 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 : 307274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307274 -11.90402 -11.90402 -62.525112 -1.3045503 -2.5091896 -183.7616 -11.90402 0 307300 -11.904432 -11.904432 -8.6484911 -15.073229 -7.0881235 -3.7841211 -11.904432 0 307400 -11.904486 -11.904486 1.2079431 1.1205396 0.8586058 1.6446838 -11.904486 0 307500 -11.904486 -11.904486 0.36284936 0.43265422 0.36289226 0.29300159 -11.904486 0 307600 -11.904486 -11.904486 0.02445981 0.072649939 -0.019597001 0.020326494 -11.904486 0 307700 -11.904486 -11.904486 0.0070484821 0.015862749 -0.00088127124 0.0061639681 -11.904486 0 307800 -11.904486 -11.904486 0.001406208 0.0016464522 0.0026059154 -3.3743503e-05 -11.904486 0 307900 -11.904486 -11.904486 0.00016560918 0.00026060746 -3.2432314e-05 0.00026865239 -11.904486 0 307949 -11.904486 -11.904486 -5.4718217e-05 6.5515467e-06 -0.0001617342 -8.9719992e-06 -11.904486 0 Loop time of 1.90195 on 1 procs for 675 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 = -11.904019921 -11.9044864574 -11.9044864574 Force two-norm initial, final = 0.088815 8.7237e-08 Force max component initial, final = 0.0825813 7.26583e-08 Final line search alpha, max atom move = 1 7.26583e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6007 | 1.6007 | 1.6007 | 0.0 | 84.16 Neigh | 0.017728 | 0.017728 | 0.017728 | 0.0 | 0.93 Comm | 0.044878 | 0.044878 | 0.044878 | 0.0 | 2.36 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.020867 | 0.020867 | 0.020867 | 0.0 | 1.10 Other | | 0.2176 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 14 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 : 307949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307949 -11.908188 -11.908188 -40.644712 -8.105832 3.9798261 -117.80813 -11.908188 0 308000 -11.908372 -11.908372 2.6929017 2.8045416 3.186679 2.0874845 -11.908372 0 308100 -11.908376 -11.908376 1.0782038 1.6779014 -0.91969941 2.4764094 -11.908376 0 308200 -11.908378 -11.908378 0.32380674 -0.23673393 1.0608557 0.14729846 -11.908378 0 308300 -11.908378 -11.908378 0.28804229 0.11576626 0.40338824 0.34497238 -11.908378 0 308400 -11.908378 -11.908378 0.0011696365 0.022161627 -0.010043153 -0.0086095647 -11.908378 0 308500 -11.908378 -11.908378 6.3187697e-05 -0.0005266496 0.0003185266 0.00039768608 -11.908378 0 308600 -11.908378 -11.908378 1.9819238e-06 1.0736649e-05 -1.2204301e-06 -3.5704474e-06 -11.908378 0 308700 -11.908378 -11.908378 9.8232732e-07 3.5744606e-06 1.6946107e-06 -2.3220894e-06 -11.908378 0 308756 -11.908378 -11.908378 -1.5404646e-06 -1.52078e-06 -1.0889151e-07 -2.9917223e-06 -11.908378 0 Loop time of 1.41303 on 1 procs for 807 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 = -11.9081877398 -11.9083781875 -11.9083781875 Force two-norm initial, final = 0.0572005 1.59246e-09 Force max component initial, final = 0.0529232 1.34405e-09 Final line search alpha, max atom move = 1 1.34405e-09 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2083 | 1.2083 | 1.2083 | 0.0 | 85.51 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 1.06 Comm | 0.049258 | 0.049258 | 0.049258 | 0.0 | 3.49 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.1394 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 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 : 308756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308756 -11.909285 -11.909285 -10.428245 -16.39997 13.155182 -28.039946 -11.909285 0 308800 -11.909295 -11.909295 0.42539926 0.44631646 -0.45597442 1.2858557 -11.909295 0 308900 -11.909296 -11.909296 -0.23463276 -0.12324966 -0.38325998 -0.19738863 -11.909296 0 309000 -11.909296 -11.909296 0.0095462797 0.020092438 0.0032101568 0.0053362443 -11.909296 0 309100 -11.909296 -11.909296 -0.00048200287 -0.00037403572 -0.00049226922 -0.00057970368 -11.909296 0 309112 -11.909296 -11.909296 -2.5227205e-07 -1.2369154e-06 8.7721483e-07 -3.9711559e-07 -11.909296 0 Loop time of 0.656576 on 1 procs for 356 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9092852256 -11.909295881 -11.909295881 Force two-norm initial, final = 0.0165523 3.49626e-08 Force max component initial, final = 0.0125936 7.04361e-09 Final line search alpha, max atom move = 0.5 3.5218e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54709 | 0.54709 | 0.54709 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 3.16 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.08817 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 309112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309112 -11.907138 -11.907138 21.948851 -25.015147 22.963918 67.897782 -11.907138 0 309200 -11.907198 -11.907198 -2.7007979 -2.4461505 -3.9799672 -1.676276 -11.907198 0 309300 -11.907198 -11.907198 -0.15045848 -0.28552723 -0.6551692 0.48932098 -11.907198 0 309400 -11.907198 -11.907198 0.012121171 -0.047749288 -0.045515086 0.12962789 -11.907198 0 309500 -11.907198 -11.907198 0.010432555 0.01947197 0.006592992 0.0052327031 -11.907198 0 309600 -11.907198 -11.907198 -0.00031847605 0.00022132016 -0.0011687123 -8.0359591e-06 -11.907198 0 309700 -11.907198 -11.907198 6.8228259e-07 -9.3416429e-05 6.5208737e-05 3.025454e-05 -11.907198 0 309800 -11.907198 -11.907198 2.0198219e-07 9.1797348e-07 4.5440154e-07 -7.6642846e-07 -11.907198 0 309818 -11.907198 -11.907198 1.679158e-09 -1.1339107e-08 3.8197824e-09 1.2556798e-08 -11.907198 0 Loop time of 1.88276 on 1 procs for 706 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9071378514 -11.9071983294 -11.9071983294 Force two-norm initial, final = 0.0363325 2.80421e-10 Force max component initial, final = 0.0304934 5.88088e-11 Final line search alpha, max atom move = 0.5 2.94044e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5871 | 1.5871 | 1.5871 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083654 | 0.083654 | 0.083654 | 0.0 | 4.44 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.2109 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 309818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309818 -11.902525 -11.902525 50.474528 -26.617583 28.436367 149.6048 -11.902525 0 309900 -11.902794 -11.902794 3.0513839 4.1228116 1.8977098 3.1336302 -11.902794 0 310000 -11.902794 -11.902794 0.16260622 -0.096102462 0.21273656 0.37118456 -11.902794 0 310100 -11.902794 -11.902794 -0.15357191 -0.14413091 -0.20849173 -0.10809308 -11.902794 0 310200 -11.902794 -11.902794 -0.0012197298 -0.0058812734 -0.0068009726 0.0090230566 -11.902794 0 310300 -11.902794 -11.902794 -0.015995095 -0.019766888 -0.023392533 -0.0048258633 -11.902794 0 310400 -11.902794 -11.902794 0.00065934125 0.0010112387 0.00091483834 5.1946745e-05 -11.902794 0 310500 -11.902794 -11.902794 -0.00015082107 -0.00022190823 -0.00022473153 -5.8234286e-06 -11.902794 0 310524 -11.902794 -11.902794 -3.9516493e-08 -4.041715e-06 4.6211214e-06 -6.9795582e-07 -11.902794 0 Loop time of 1.06875 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9025252525 -11.902794452 -11.902794452 Force two-norm initial, final = 0.0745564 1.77186e-08 Force max component initial, final = 0.0671962 3.57908e-09 Final line search alpha, max atom move = 0.5 1.78954e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90596 | 0.90596 | 0.90596 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041872 | 0.041872 | 0.041872 | 0.0 | 3.92 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.1199 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 310524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310524 -11.89666 -11.89666 67.039166 -29.572998 31.063626 199.62687 -11.89666 0 310600 -11.897116 -11.897116 2.3924795 7.4092207 2.426379 -2.6581611 -11.897116 0 310700 -11.897116 -11.897116 -0.028411194 -0.0043907736 -0.20203287 0.12119006 -11.897116 0 310800 -11.897116 -11.897116 -0.00053468487 -0.0010002299 0.0022814311 -0.0028852558 -11.897116 0 310879 -11.897116 -11.897116 0.00031276082 0.00026080168 0.000411107 0.00026637377 -11.897116 0 Loop time of 0.654898 on 1 procs for 355 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.896659823 -11.8971164191 -11.8971164191 Force two-norm initial, final = 0.0984613 1.25245e-06 Force max component initial, final = 0.0896869 2.88755e-07 Final line search alpha, max atom move = 0.5 1.44377e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 3.46 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.07 Other | | 0.07624 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310879 -11.892844 -11.892844 48.473231 10.567363 -5.0267262 139.87906 -11.892844 0 310900 -11.893045 -11.893045 9.2593972 9.5914817 4.225626 13.961084 -11.893045 0 311000 -11.89307 -11.89307 0.66522394 -0.48243985 1.460689 1.0174227 -11.89307 0 311100 -11.893071 -11.893071 0.73495782 0.73461096 0.3991465 1.071116 -11.893071 0 311200 -11.893071 -11.893071 0.34437275 0.59630272 -0.016084503 0.45290003 -11.893071 0 311300 -11.893071 -11.893071 0.0026805294 -0.0013310277 -0.0011386521 0.010511268 -11.893071 0 311400 -11.893071 -11.893071 2.9263868e-05 3.4614999e-05 1.4232325e-05 3.8944281e-05 -11.893071 0 311482 -11.893071 -11.893071 -1.2415006e-07 -1.9795975e-06 -6.2131208e-07 2.2284594e-06 -11.893071 0 Loop time of 1.21763 on 1 procs for 603 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8928437594 -11.8930709436 -11.8930709436 Force two-norm initial, final = 0.0678241 4.03993e-09 Force max component initial, final = 0.0628652 1.0015e-09 Final line search alpha, max atom move = 0.5 5.00748e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039378 | 0.039378 | 0.039378 | 0.0 | 3.23 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1147 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311482 -11.886197 -11.886197 75.582812 -27.600093 26.266855 228.08167 -11.886197 0 311500 -11.8867 -11.8867 34.382015 14.746365 76.186513 12.213166 -11.8867 0 311600 -11.886773 -11.886773 0.14556094 0.73190156 0.14156928 -0.43678802 -11.886773 0 311700 -11.886774 -11.886774 -0.025019255 -0.015006405 -0.016690637 -0.043360723 -11.886774 0 311800 -11.886774 -11.886774 -0.015989136 0.014756074 -0.03941428 -0.023309201 -11.886774 0 311900 -11.886774 -11.886774 0.0031217858 0.0028532871 0.0015581766 0.0049538937 -11.886774 0 312000 -11.886774 -11.886774 7.5448013e-05 -0.00045485298 0.00051924805 0.00016194896 -11.886774 0 312100 -11.886774 -11.886774 1.9804781e-05 2.8004135e-05 1.3800108e-05 1.7610098e-05 -11.886774 0 312189 -11.886774 -11.886774 -1.084552e-07 -9.0962118e-08 -1.3374237e-07 -1.0066111e-07 -11.886774 0 Loop time of 1.82573 on 1 procs for 707 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8861966694 -11.8867740256 -11.8867740256 Force two-norm initial, final = 0.111573 2.26413e-09 Force max component initial, final = 0.102532 5.38452e-10 Final line search alpha, max atom move = 0.5 2.69226e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 85.00 Neigh | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 0.13 Comm | 0.0455 | 0.0455 | 0.0455 | 0.0 | 2.49 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.2248 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 312189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312189 -11.880394 -11.880394 73.506122 -23.272578 23.825966 219.96498 -11.880394 0 312200 -11.880812 -11.880812 -9.3327932 -6.7770236 -11.921231 -9.3001245 -11.880812 0 312300 -11.880912 -11.880912 2.7687389 2.4122628 2.716549 3.1774048 -11.880912 0 312400 -11.880912 -11.880912 0.24659032 0.65940926 0.52386074 -0.44349904 -11.880912 0 312500 -11.880912 -11.880912 0.0010027902 0.012767118 -0.036654745 0.026895997 -11.880912 0 312600 -11.880912 -11.880912 -0.01980697 -0.012506167 -0.016875994 -0.030038749 -11.880912 0 312700 -11.880912 -11.880912 5.7066379e-05 6.393868e-05 5.3375587e-05 5.388487e-05 -11.880912 0 312800 -11.880912 -11.880912 -1.1263466e-07 -1.2614114e-07 -1.435278e-07 -6.8235045e-08 -11.880912 0 312861 -11.880912 -11.880912 3.2659168e-10 6.6597293e-11 2.7100418e-10 6.4217357e-10 -11.880912 0 Loop time of 1.77378 on 1 procs for 672 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8803944431 -11.8809123899 -11.8809123899 Force two-norm initial, final = 0.107026 4.19414e-13 Force max component initial, final = 0.0989224 2.88787e-13 Final line search alpha, max atom move = 1 2.88787e-13 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 85.09 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 0.60 Comm | 0.095503 | 0.095503 | 0.095503 | 0.0 | 5.38 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.05 Other | | 0.1572 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 7 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 : 312861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312861 -11.875373 -11.875373 63.248225 -22.343989 20.277397 191.81127 -11.875373 0 312900 -11.875758 -11.875758 5.0342052 4.9379395 11.311928 -1.1472521 -11.875758 0 313000 -11.875773 -11.875773 0.73938597 0.14316271 1.1105735 0.96442175 -11.875773 0 313100 -11.875774 -11.875774 0.12807035 0.046281145 0.10041172 0.23751818 -11.875774 0 313200 -11.875774 -11.875774 0.031199052 -0.02337031 0.094921873 0.022045594 -11.875774 0 313300 -11.875774 -11.875774 0.0021025683 0.006012564 -0.0014469507 0.0017420916 -11.875774 0 313400 -11.875774 -11.875774 0.00023257947 0.00015740923 0.00021864047 0.00032168871 -11.875774 0 313500 -11.875774 -11.875774 6.6532244e-08 1.9529114e-07 -3.4474208e-08 3.8779796e-08 -11.875774 0 313547 -11.875774 -11.875774 -5.2984684e-10 -8.6932907e-08 6.5829234e-08 1.9514132e-08 -11.875774 0 Loop time of 1.15596 on 1 procs for 686 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8753726046 -11.8757738089 -11.8757738089 Force two-norm initial, final = 0.0934618 6.4506e-11 Force max component initial, final = 0.0862952 3.91273e-11 Final line search alpha, max atom move = 1 3.91273e-11 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93615 | 0.93615 | 0.93615 | 0.0 | 80.98 Neigh | 0.0074642 | 0.0074642 | 0.0074642 | 0.0 | 0.65 Comm | 0.062083 | 0.062083 | 0.062083 | 0.0 | 5.37 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.1493 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 5 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 : 313547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313547 -11.871226 -11.871226 52.920895 -18.08012 16.412513 160.43029 -11.871226 0 313600 -11.871502 -11.871502 -2.4849043 5.5122964 -6.3080879 -6.6589215 -11.871502 0 313700 -11.871508 -11.871508 0.41640218 0.4089944 0.85791585 -0.017703705 -11.871508 0 313800 -11.871508 -11.871508 -0.109228 -0.4308507 -0.021802877 0.12496957 -11.871508 0 313900 -11.871508 -11.871508 -0.024138278 -0.018917981 -0.048626361 -0.0048704917 -11.871508 0 314000 -11.871508 -11.871508 0.00032043379 0.00068966118 -0.0002881609 0.00055980107 -11.871508 0 314100 -11.871508 -11.871508 -1.1869361e-06 2.4315143e-05 1.1385247e-05 -3.9261199e-05 -11.871508 0 314200 -11.871508 -11.871508 -1.282847e-07 -3.3044432e-07 -1.6692034e-08 -3.7717739e-08 -11.871508 0 314284 -11.871508 -11.871508 2.6912341e-08 9.6525668e-08 -4.623556e-08 3.0446914e-08 -11.871508 0 Loop time of 1.47062 on 1 procs for 737 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8712263832 -11.8715078701 -11.8715078701 Force two-norm initial, final = 0.0780407 5.08608e-11 Force max component initial, final = 0.0722025 4.3457e-11 Final line search alpha, max atom move = 1 4.3457e-11 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 81.78 Neigh | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 0.21 Comm | 0.06076 | 0.06076 | 0.06076 | 0.0 | 4.13 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.203 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 2 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 : 314284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314284 -11.867996 -11.867996 40.914679 -15.229386 12.57442 125.399 -11.867996 0 314300 -11.868147 -11.868147 11.471071 39.580792 -8.3637799 3.1961998 -11.868147 0 314400 -11.86817 -11.86817 0.055185549 -0.0013169299 0.14022629 0.026647286 -11.86817 0 314500 -11.86817 -11.86817 -0.0015273022 -0.00025120438 -0.00080333722 -0.003527365 -11.86817 0 314574 -11.86817 -11.86817 -2.5250982e-05 2.5860604e-05 -7.3982583e-05 -2.7630966e-05 -11.86817 0 Loop time of 0.487734 on 1 procs for 290 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8679957889 -11.8681696128 -11.8681696128 Force two-norm initial, final = 0.0610107 8.20271e-08 Force max component initial, final = 0.0564536 3.33136e-08 Final line search alpha, max atom move = 1 3.33136e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4115 | 0.4115 | 0.4115 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 3.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.07 Other | | 0.05678 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314574 -11.865686 -11.865686 30.007149 -11.789282 9.422576 92.388153 -11.865686 0 314600 -11.865771 -11.865771 2.5565151 1.6713771 5.9916885 0.0064798329 -11.865771 0 314700 -11.865777 -11.865777 0.049562665 -0.11943605 0.43029482 -0.16217077 -11.865777 0 314800 -11.865777 -11.865777 0.0014635074 -0.0045961405 -0.0018575213 0.010844184 -11.865777 0 314900 -11.865777 -11.865777 -0.00090226766 -0.00042816179 -0.0010836109 -0.0011950303 -11.865777 0 314947 -11.865777 -11.865777 -0.00019245988 -0.00022911739 -0.0001327557 -0.00021550656 -11.865777 0 Loop time of 0.648673 on 1 procs for 373 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8656857468 -11.8657771648 -11.8657771648 Force two-norm initial, final = 0.0448104 3.24801e-07 Force max component initial, final = 0.0416024 1.03193e-07 Final line search alpha, max atom move = 0.5 5.15963e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54799 | 0.54799 | 0.54799 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 3.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.07456 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314947 -11.864302 -11.864302 17.887161 -5.7355185 5.3034769 54.093525 -11.864302 0 315000 -11.864334 -11.864334 1.316286 0.039505512 0.30221564 3.6071369 -11.864334 0 315100 -11.864335 -11.864335 -0.039878543 -0.34421381 0.16527979 0.059298395 -11.864335 0 315200 -11.864335 -11.864335 -0.10968213 -0.10844058 -0.14168988 -0.078915922 -11.864335 0 315300 -11.864335 -11.864335 0.0049512397 0.048079646 -0.098453647 0.06522772 -11.864335 0 315400 -11.864335 -11.864335 -0.0048270876 -0.0068390556 -0.024307614 0.016665406 -11.864335 0 315450 -11.864335 -11.864335 -0.0076489803 -0.0047140826 -0.0050436735 -0.013189185 -11.864335 0 Loop time of 1.11182 on 1 procs for 503 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8643020169 -11.8643351272 -11.8643351272 Force two-norm initial, final = 0.0262413 7.08154e-06 Force max component initial, final = 0.0243627 5.94016e-06 Final line search alpha, max atom move = 1 5.94016e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93369 | 0.93369 | 0.93369 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047121 | 0.047121 | 0.047121 | 0.0 | 4.24 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.1302 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 315450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315450 -11.863829 -11.863829 6.259958 -2.4146417 2.2821159 18.9124 -11.863829 0 315500 -11.863833 -11.863833 1.1305293 0.10093762 0.94636137 2.344289 -11.863833 0 315600 -11.863833 -11.863833 -0.0095627357 -0.0025709042 -0.012380367 -0.013736936 -11.863833 0 315700 -11.863833 -11.863833 9.5070863e-05 0.00010845672 -3.968746e-05 0.00021644333 -11.863833 0 315800 -11.863833 -11.863833 -3.9348921e-05 -4.9875423e-05 2.1463864e-05 -8.9635203e-05 -11.863833 0 315806 -11.863833 -11.863833 4.1789365e-08 1.0532857e-07 -4.4323391e-08 6.4362915e-08 -11.863833 0 Loop time of 0.59886 on 1 procs for 356 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8638286207 -11.8638327122 -11.8638327122 Force two-norm initial, final = 0.00920721 4.23754e-09 Force max component initial, final = 0.00851873 1.14135e-09 Final line search alpha, max atom move = 0.5 5.70673e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50596 | 0.50596 | 0.50596 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.92 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.07 Other | | 0.06889 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315806 -11.864266 -11.864266 -5.4992055 1.7265627 -1.7010625 -16.523117 -11.864266 0 315900 -11.864269 -11.864269 0.16676882 0.087875907 0.20423287 0.20819769 -11.864269 0 316000 -11.864269 -11.864269 0.030932262 0.01241423 0.053214628 0.027167927 -11.864269 0 316100 -11.864269 -11.864269 0.00551765 0.0045516797 -0.0045918525 0.016593123 -11.864269 0 316200 -11.864269 -11.864269 -2.2962322e-05 -0.0014394159 0.00015086389 0.0012196651 -11.864269 0 316300 -11.864269 -11.864269 -8.4187018e-06 -8.7897603e-07 -1.2705833e-05 -1.1671297e-05 -11.864269 0 316331 -11.864269 -11.864269 4.269395e-07 5.1864985e-07 7.7601786e-08 6.8456687e-07 -11.864269 0 Loop time of 1.45454 on 1 procs for 525 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 = -11.8642655785 -11.8642685437 -11.8642685437 Force two-norm initial, final = 0.00796734 3.99417e-10 Force max component initial, final = 0.00744281 3.08362e-10 Final line search alpha, max atom move = 1 3.08362e-10 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 2.36 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.008462 | 0.008462 | 0.008462 | 0.0 | 0.58 Other | | 0.1554 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 316331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316331 -11.865617 -11.865617 -16.122281 6.6893049 -5.4239235 -49.632225 -11.865617 0 316400 -11.865645 -11.865645 -1.086339 0.40797919 -3.1501267 -0.51686946 -11.865645 0 316500 -11.865646 -11.865646 0.0038893817 0.29515793 -0.24632683 -0.037162948 -11.865646 0 316600 -11.865646 -11.865646 0.15039649 0.44909203 0.12957612 -0.12747868 -11.865646 0 316693 -11.865646 -11.865646 -2.3866108e-06 1.923254e-05 -0.00010177902 7.538665e-05 -11.865646 0 Loop time of 1.20711 on 1 procs for 362 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8656167019 -11.8656455634 -11.8656455634 Force two-norm initial, final = 0.0241348 4.16931e-07 Force max component initial, final = 0.022356 7.29859e-08 Final line search alpha, max atom move = 0.5 3.6493e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98959 | 0.98959 | 0.98959 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10371 | 0.10371 | 0.10371 | 0.0 | 8.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.1133 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 316693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316693 -11.867885 -11.867885 -26.205563 10.395468 -7.87865 -81.133508 -11.867885 0 316700 -11.86794 -11.86794 5.4911482 8.793613 -4.0703373 11.750169 -11.86794 0 316800 -11.867966 -11.867966 -0.051537761 0.063187268 -0.19170045 -0.026100101 -11.867966 0 316900 -11.867966 -11.867966 0.063182985 0.021743036 0.18253058 -0.014724661 -11.867966 0 317000 -11.867966 -11.867966 0.006467722 0.015023322 0.00034988239 0.0040299614 -11.867966 0 317100 -11.867966 -11.867966 1.8707218e-05 0.00031271019 8.1328512e-05 -0.00033791704 -11.867966 0 317200 -11.867966 -11.867966 -1.4148374e-06 7.1981775e-06 -9.2986379e-06 -2.1440517e-06 -11.867966 0 317300 -11.867966 -11.867966 4.1484745e-07 -3.9344659e-07 7.1504775e-07 9.2294121e-07 -11.867966 0 317400 -11.867966 -11.867966 3.8665631e-10 -6.8076579e-10 5.4730096e-09 -3.6322749e-09 -11.867966 0 317479 -11.867966 -11.867966 1.9872686e-10 1.0680382e-09 -1.0691141e-09 5.9725652e-10 -11.867966 0 Loop time of 1.89289 on 1 procs for 786 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 = -11.8678853746 -11.8679664394 -11.8679664394 Force two-norm initial, final = 0.0394508 8.33722e-13 Force max component initial, final = 0.0365414 4.81439e-13 Final line search alpha, max atom move = 1 4.81439e-13 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095624 | 0.095624 | 0.095624 | 0.0 | 5.05 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.05 Other | | 0.1828 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317479 -11.871076 -11.871076 -36.549177 13.321669 -11.017078 -111.95212 -11.871076 0 317500 -11.871219 -11.871219 -1.8466977 -4.3159 1.6810734 -2.9052665 -11.871219 0 317600 -11.871232 -11.871232 -0.055314052 -0.480697 -0.12383117 0.43858602 -11.871232 0 317700 -11.871232 -11.871232 -0.090676749 -0.29002071 -0.072566487 0.090556947 -11.871232 0 317800 -11.871232 -11.871232 -0.0056957448 -0.011039659 -0.0042499516 -0.0017976235 -11.871232 0 317900 -11.871232 -11.871232 1.4433455e-05 4.4098997e-05 -1.0425514e-05 9.6268831e-06 -11.871232 0 318000 -11.871232 -11.871232 1.3776713e-06 1.5859934e-06 2.8981063e-07 2.2572098e-06 -11.871232 0 318100 -11.871232 -11.871232 3.4530584e-09 7.7945075e-09 7.3543415e-10 1.8292337e-09 -11.871232 0 318132 -11.871232 -11.871232 4.1137747e-10 1.0962164e-10 5.5694335e-10 5.6756741e-10 -11.871232 0 Loop time of 1.47743 on 1 procs for 653 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8710764901 -11.8712323154 -11.8712323154 Force two-norm initial, final = 0.0544101 7.1952e-13 Force max component initial, final = 0.0504129 2.55582e-13 Final line search alpha, max atom move = 1 2.55582e-13 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.301 | 1.301 | 1.301 | 0.0 | 88.06 Neigh | 0.006207 | 0.006207 | 0.006207 | 0.0 | 0.42 Comm | 0.055652 | 0.055652 | 0.055652 | 0.0 | 3.77 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.05 Other | | 0.1135 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 5 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 : 318132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318132 -11.87518 -11.87518 -46.511364 15.47883 -14.232189 -140.78073 -11.87518 0 318200 -11.875428 -11.875428 -0.58166635 6.7057818 -1.6626153 -6.7881656 -11.875428 0 318300 -11.875431 -11.875431 0.15407882 -0.069913331 0.20419088 0.32795893 -11.875431 0 318400 -11.875431 -11.875431 0.018235282 0.054270071 -0.02403721 0.024472984 -11.875431 0 318500 -11.875431 -11.875431 0.00020550007 -0.00025674737 0.00065191868 0.0002213289 -11.875431 0 318600 -11.875431 -11.875431 1.0611477e-05 3.4315344e-06 8.7077489e-06 1.9695148e-05 -11.875431 0 318700 -11.875431 -11.875431 -1.9024726e-06 -2.0654814e-06 -2.9193159e-06 -7.2262055e-07 -11.875431 0 318800 -11.875431 -11.875431 1.4408823e-06 2.9505082e-06 1.0572924e-06 3.1484613e-07 -11.875431 0 318849 -11.875431 -11.875431 -4.4015114e-10 -5.9392712e-09 4.6370732e-09 -1.8255376e-11 -11.875431 0 Loop time of 1.48451 on 1 procs for 717 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8751799283 -11.8754312861 -11.8754312861 Force two-norm initial, final = 0.0684009 2.02015e-11 Force max component initial, final = 0.0633796 4.65021e-12 Final line search alpha, max atom move = 0.5 2.32511e-12 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 85.64 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 0.80 Comm | 0.05762 | 0.05762 | 0.05762 | 0.0 | 3.88 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.06 Other | | 0.1425 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 9 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 : 318849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318849 -11.880152 -11.880152 -53.986167 19.094766 -16.348658 -164.70461 -11.880152 0 318900 -11.8805 -11.8805 11.085388 8.2080274 17.262052 7.7860856 -11.8805 0 319000 -11.880507 -11.880507 -0.0057440607 0.10209746 0.018464182 -0.13779382 -11.880507 0 319100 -11.880507 -11.880507 0.00098314821 0.0044747969 -0.0039567036 0.0024313514 -11.880507 0 319200 -11.880507 -11.880507 -0.0001762669 -0.00025368972 -0.00016832231 -0.00010678868 -11.880507 0 319300 -11.880507 -11.880507 2.3161115e-05 1.6543006e-05 2.9994971e-05 2.2945369e-05 -11.880507 0 319400 -11.880507 -11.880507 9.689295e-08 -1.2329513e-08 1.8713176e-07 1.1587661e-07 -11.880507 0 319476 -11.880507 -11.880507 -2.4498466e-09 -2.9561595e-09 -2.1793406e-09 -2.2140398e-09 -11.880507 0 Loop time of 1.43606 on 1 procs for 627 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801523327 -11.8805073803 -11.8805073803 Force two-norm initial, final = 0.0801776 2.43293e-12 Force max component initial, final = 0.0741281 1.32992e-12 Final line search alpha, max atom move = 1 1.32992e-12 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 83.27 Neigh | 0.006381 | 0.006381 | 0.006381 | 0.0 | 0.44 Comm | 0.067853 | 0.067853 | 0.067853 | 0.0 | 4.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.1651 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 5 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 : 319476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319476 -11.885869 -11.885869 -60.556321 21.057745 -18.552929 -184.17378 -11.885869 0 319500 -11.886281 -11.886281 -9.6977566 -7.6691797 -10.396425 -11.027665 -11.886281 0 319600 -11.886323 -11.886323 0.15159102 -0.19909727 0.0096116332 0.64425869 -11.886323 0 319700 -11.886323 -11.886323 0.00029643968 0.00040630134 0.014157293 -0.013674276 -11.886323 0 319770 -11.886323 -11.886323 -2.8596289e-05 -0.00012017518 4.9766885e-05 -1.5380576e-05 -11.886323 0 Loop time of 0.451426 on 1 procs for 294 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8858686876 -11.8863228036 -11.8863228036 Force two-norm initial, final = 0.0897167 1.22312e-07 Force max component initial, final = 0.0828617 5.40423e-08 Final line search alpha, max atom move = 0.5 2.70212e-08 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38023 | 0.38023 | 0.38023 | 0.0 | 84.23 Neigh | 0.0058773 | 0.0058773 | 0.0058773 | 0.0 | 1.30 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 3.76 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.08 Other | | 0.04794 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 5 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 : 319770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319770 -11.892084 -11.892084 -65.867755 20.891277 -22.306145 -196.1884 -11.892084 0 319800 -11.892569 -11.892569 5.0784706 -15.329029 -2.0707128 32.635154 -11.892569 0 319900 -11.892602 -11.892602 -0.93352857 -1.8838406 1.1481503 -2.0648954 -11.892602 0 320000 -11.892602 -11.892602 -0.049767281 -0.26286783 -0.25935194 0.37291793 -11.892602 0 320100 -11.892602 -11.892602 0.0050690789 0.048535091 -0.049705064 0.01637721 -11.892602 0 320200 -11.892602 -11.892602 -0.0004504833 -0.00034235977 -0.001150072 0.00014098189 -11.892602 0 320300 -11.892602 -11.892602 -2.5833501e-05 -2.9752788e-05 -3.3643509e-05 -1.4104207e-05 -11.892602 0 320400 -11.892602 -11.892602 -8.4398207e-09 -4.0904311e-09 -7.0831976e-09 -1.4145833e-08 -11.892602 0 320494 -11.892602 -11.892602 4.1513918e-09 4.2170621e-09 3.3884036e-09 4.8487098e-09 -11.892602 0 Loop time of 1.39068 on 1 procs for 724 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8920837241 -11.8926017326 -11.8926017326 Force two-norm initial, final = 0.0956068 3.28827e-12 Force max component initial, final = 0.0882332 2.18076e-12 Final line search alpha, max atom move = 1 2.18076e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 84.87 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 0.90 Comm | 0.056805 | 0.056805 | 0.056805 | 0.0 | 4.08 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1401 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 11 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 : 320494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320494 -11.898328 -11.898328 -64.061454 21.215092 -22.819989 -190.57947 -11.898328 0 320500 -11.898662 -11.898662 -37.412499 -12.101334 -86.305134 -13.831029 -11.898662 0 320600 -11.898827 -11.898827 0.41777234 0.65310454 0.41648715 0.18372534 -11.898827 0 320700 -11.898828 -11.898828 0.046496697 -0.17068139 -0.2979988 0.60817029 -11.898828 0 320800 -11.898828 -11.898828 0.0052307941 -0.019761327 0.0029902094 0.0324635 -11.898828 0 320886 -11.898828 -11.898828 -8.6071416e-06 -2.8370971e-05 -4.6236679e-05 4.8786225e-05 -11.898828 0 Loop time of 0.677459 on 1 procs for 392 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8983283169 -11.8988275983 -11.8988275983 Force two-norm initial, final = 0.0931217 2.27747e-07 Force max component initial, final = 0.085676 4.88324e-08 Final line search alpha, max atom move = 0.5 2.44162e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5859 | 0.5859 | 0.5859 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023339 | 0.023339 | 0.023339 | 0.0 | 3.45 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.06 Other | | 0.06771 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 320886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320886 -11.903829 -11.903829 -56.584015 18.672092 -22.570959 -165.85318 -11.903829 0 320900 -11.904151 -11.904151 -10.813207 -18.253012 -32.972751 18.786141 -11.904151 0 321000 -11.904202 -11.904202 -0.41467954 -0.1502622 -1.5009104 0.40713397 -11.904202 0 321100 -11.904202 -11.904202 -0.071582172 -0.13827439 0.01290841 -0.089380536 -11.904202 0 321200 -11.904202 -11.904202 -0.0026344043 0.0049940873 0.0037628654 -0.016660166 -11.904202 0 321253 -11.904202 -11.904202 0.0022769602 0.0025310183 -0.00028149858 0.0045813608 -11.904202 0 Loop time of 1.29361 on 1 procs for 367 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9038291468 -11.9042022193 -11.9042022193 Force two-norm initial, final = 0.0811582 2.37976e-06 Force max component initial, final = 0.0745315 2.05893e-06 Final line search alpha, max atom move = 1 2.05893e-06 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 1.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.016325 | 0.016325 | 0.016325 | 0.0 | 1.26 Other | | 0.1699 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321253 -11.907546 -11.907546 -36.086226 17.029582 -18.123964 -107.16429 -11.907546 0 321300 -11.907701 -11.907701 2.9117655 2.5008097 5.260718 0.97376882 -11.907701 0 321400 -11.907704 -11.907704 -0.065578823 -0.072508478 -0.027563204 -0.096664786 -11.907704 0 321500 -11.907704 -11.907704 -0.0024477625 -0.0033357251 -0.00033653495 -0.0036710274 -11.907704 0 321600 -11.907704 -11.907704 -9.2819401e-05 -4.071159e-05 -0.00013015535 -0.00010759126 -11.907704 0 321610 -11.907704 -11.907704 -4.2772696e-06 -4.3117784e-06 -4.3293645e-06 -4.1906659e-06 -11.907704 0 Loop time of 1.08757 on 1 procs for 357 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9075455212 -11.9077044177 -11.9077044177 Force two-norm initial, final = 0.0531252 5.90197e-09 Force max component initial, final = 0.0481422 1.94467e-09 Final line search alpha, max atom move = 0.5 9.72334e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89167 | 0.89167 | 0.89167 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039966 | 0.039966 | 0.039966 | 0.0 | 3.67 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.04 Other | | 0.1553 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321610 -11.908413 -11.908413 -7.5302116 11.636986 -10.935136 -23.292485 -11.908413 0 321700 -11.90842 -11.90842 -0.46551936 -0.2784878 -1.4922453 0.37417501 -11.90842 0 321800 -11.90842 -11.90842 -0.0081823491 -7.6127522e-05 -0.1008182 0.076347284 -11.90842 0 321900 -11.90842 -11.90842 0.027817624 0.057436833 -0.016518583 0.042534623 -11.90842 0 322000 -11.90842 -11.90842 -0.0013207327 -0.013359857 0.0096226032 -0.00022494417 -11.90842 0 322100 -11.90842 -11.90842 -0.00031452296 -0.00044767927 -0.00019847731 -0.00029741231 -11.90842 0 322160 -11.90842 -11.90842 -0.00073309415 6.1606834e-05 -0.00054792866 -0.0017129606 -11.90842 0 Loop time of 1.27875 on 1 procs for 550 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9084129183 -11.9084203824 -11.9084203824 Force two-norm initial, final = 0.0133753 8.20142e-07 Force max component initial, final = 0.0104618 7.69384e-07 Final line search alpha, max atom move = 1 7.69384e-07 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 3.07 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.1767 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322160 -11.90597 -11.90597 26.852024 5.2943138 -1.8417894 77.103547 -11.90597 0 322200 -11.906041 -11.906041 -0.023422296 -5.2832842 0.64946809 4.5635492 -11.906041 0 322300 -11.906044 -11.906044 0.26363707 0.37558564 -0.15793837 0.57326396 -11.906044 0 322400 -11.906044 -11.906044 0.080968953 0.098767172 0.086571367 0.057568321 -11.906044 0 322500 -11.906044 -11.906044 -0.012748598 -0.0093535087 -0.010148159 -0.018744126 -11.906044 0 322541 -11.906044 -11.906044 0.00015044129 0.00038877814 0.00048830762 -0.00042576188 -11.906044 0 Loop time of 0.688729 on 1 procs for 381 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9059695818 -11.906043643 -11.906043643 Force two-norm initial, final = 0.0374352 8.35921e-07 Force max component initial, final = 0.0346295 2.19344e-07 Final line search alpha, max atom move = 0.5 1.09672e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59691 | 0.59691 | 0.59691 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 3.39 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.06 Other | | 0.0679 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322541 -11.900753 -11.900753 57.897524 -1.884715 7.2953563 168.28193 -11.900753 0 322600 -11.901087 -11.901087 -2.5718263 -3.9645393 -0.63823138 -3.1127082 -11.901087 0 322700 -11.90109 -11.90109 0.096847763 -0.63990664 0.74465748 0.18579244 -11.90109 0 322800 -11.90109 -11.90109 0.0039932546 -0.007348733 0.0093224947 0.010006002 -11.90109 0 322896 -11.90109 -11.90109 -1.4489462e-06 -3.977388e-05 5.7013086e-05 -2.1586044e-05 -11.90109 0 Loop time of 0.633061 on 1 procs for 355 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9007526396 -11.9010903141 -11.9010903141 Force two-norm initial, final = 0.0815991 2.02071e-07 Force max component initial, final = 0.0755908 3.60042e-08 Final line search alpha, max atom move = 0.5 1.80021e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54792 | 0.54792 | 0.54792 | 0.0 | 86.55 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.34 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 3.38 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.06108 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 322896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322896 -11.893963 -11.893963 78.268705 -10.889057 13.157454 232.53772 -11.893963 0 322900 -11.894276 -11.894276 -247.00739 -327.52362 -335.0702 -78.428342 -11.894276 0 323000 -11.89457 -11.89457 -0.23173945 -0.25004794 -0.035924264 -0.40924613 -11.89457 0 323100 -11.89457 -11.89457 -0.0018934145 -0.0039298308 0.0053062663 -0.0070566789 -11.89457 0 323200 -11.89457 -11.89457 -0.0010256812 0.0047633868 -0.011469756 0.0036293257 -11.89457 0 323251 -11.89457 -11.89457 8.1729893e-07 -6.0528504e-05 8.2610302e-05 -1.96299e-05 -11.89457 0 Loop time of 0.680235 on 1 procs for 355 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8939632973 -11.8945697659 -11.8945697659 Force two-norm initial, final = 0.112701 1.13315e-07 Force max component initial, final = 0.104484 3.7131e-08 Final line search alpha, max atom move = 0.5 1.85655e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 85.45 Neigh | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 0.69 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 3.64 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.07 Other | | 0.06893 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 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 : 323251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323251 -11.88673 -11.88673 87.561098 -14.167956 16.064985 260.78626 -11.88673 0 323300 -11.887459 -11.887459 -2.523526 -6.5189888 -0.94017911 -0.11141002 -11.887459 0 323400 -11.887471 -11.887471 0.16008234 0.11255068 0.14317564 0.22452069 -11.887471 0 323500 -11.887471 -11.887471 0.098388548 0.035000079 0.12538359 0.13478198 -11.887471 0 323600 -11.887471 -11.887471 0.00062653122 0.00060211767 0.00077030383 0.00050717217 -11.887471 0 323616 -11.887471 -11.887471 6.470875e-07 -3.1971006e-05 -3.3398651e-05 6.731092e-05 -11.887471 0 Loop time of 0.810216 on 1 procs for 365 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8867299407 -11.887471235 -11.887471235 Force two-norm initial, final = 0.126347 6.96063e-08 Force max component initial, final = 0.117223 3.02543e-08 Final line search alpha, max atom move = 0.5 1.51271e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6717 | 0.6717 | 0.6717 | 0.0 | 82.90 Neigh | 0.0061381 | 0.0061381 | 0.0061381 | 0.0 | 0.76 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.09 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.07 Other | | 0.1066 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 4 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 : 323616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323616 -11.879791 -11.879791 85.452761 -19.781622 16.07604 260.06386 -11.879791 0 323700 -11.880513 -11.880513 6.3599911 12.470941 -1.003851 7.6128834 -11.880513 0 323800 -11.880519 -11.880519 -0.52948459 0.067110674 0.33945154 -1.995016 -11.880519 0 323900 -11.880519 -11.880519 -0.083998802 -0.30720497 0.14778279 -0.092574222 -11.880519 0 324000 -11.880519 -11.880519 0.01318185 0.01882638 0.0098448297 0.010874339 -11.880519 0 324100 -11.880519 -11.880519 -0.00017620757 -0.00066274465 0.001293275 -0.0011591531 -11.880519 0 324162 -11.880519 -11.880519 6.6304594e-05 -0.0001270075 0.00010417377 0.00022174751 -11.880519 0 Loop time of 1.08852 on 1 procs for 546 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8797911704 -11.8805187614 -11.8805187614 Force two-norm initial, final = 0.126057 1.26465e-07 Force max component initial, final = 0.116951 9.97153e-08 Final line search alpha, max atom move = 1 9.97153e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91621 | 0.91621 | 0.91621 | 0.0 | 84.17 Neigh | 0.010821 | 0.010821 | 0.010821 | 0.0 | 0.99 Comm | 0.051394 | 0.051394 | 0.051394 | 0.0 | 4.72 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.1092 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 7 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 : 324162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324162 -11.873529 -11.873529 81.227956 -19.060861 17.028276 245.71645 -11.873529 0 324200 -11.874137 -11.874137 -12.88108 -29.668576 -4.7731771 -4.2014856 -11.874137 0 324300 -11.874161 -11.874161 -0.56925131 -0.28965064 -0.57490963 -0.84319366 -11.874161 0 324400 -11.874161 -11.874161 0.25340402 0.2038115 0.5337085 0.022692048 -11.874161 0 324500 -11.874161 -11.874161 -0.0070981636 -0.051182333 -0.058880104 0.088767947 -11.874161 0 324600 -11.874161 -11.874161 0.0068986297 -0.001316017 0.018779095 0.0032328106 -11.874161 0 324656 -11.874161 -11.874161 0.0021438863 0.0058063698 -0.0015801658 0.0022054549 -11.874161 0 Loop time of 1.18363 on 1 procs for 494 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 = -11.8735294971 -11.8741608952 -11.8741608952 Force two-norm initial, final = 0.118828 2.89586e-06 Force max component initial, final = 0.11055 2.61372e-06 Final line search alpha, max atom move = 1 2.61372e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 88.72 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.17 Comm | 0.033129 | 0.033129 | 0.033129 | 0.0 | 2.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.0975 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 2 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 : 324656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324656 -11.868137 -11.868137 69.196696 -19.246148 13.713256 213.12298 -11.868137 0 324700 -11.868609 -11.868609 -2.2681546 -17.587524 19.668696 -8.8856355 -11.868609 0 324800 -11.868623 -11.868623 0.56034065 1.3048967 0.73066061 -0.35453539 -11.868623 0 324900 -11.868623 -11.868623 -0.41566261 -0.51584714 -0.42607057 -0.30507013 -11.868623 0 325000 -11.868623 -11.868623 0.040790904 0.016102495 0.021262117 0.085008101 -11.868623 0 325100 -11.868623 -11.868623 -0.0014443892 0.0021857441 -0.00074583324 -0.0057730786 -11.868623 0 325200 -11.868623 -11.868623 -8.7241158e-05 0.00058003627 0.00010658661 -0.00094834635 -11.868623 0 325300 -11.868623 -11.868623 9.1275031e-05 0.00022506246 0.00020765557 -0.00015889293 -11.868623 0 325362 -11.868623 -11.868623 -1.7944402e-08 -1.0644032e-06 1.5600384e-06 -5.4946841e-07 -11.868623 0 Loop time of 1.23484 on 1 procs for 706 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8681369656 -11.8686228564 -11.8686228564 Force two-norm initial, final = 0.103214 4.72317e-09 Force max component initial, final = 0.0959284 9.1956e-10 Final line search alpha, max atom move = 0.5 4.5978e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 86.28 Neigh | 0.0030911 | 0.0030911 | 0.0030911 | 0.0 | 0.25 Comm | 0.043285 | 0.043285 | 0.043285 | 0.0 | 3.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.1221 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 2 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 : 325362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325362 -11.863652 -11.863652 58.801825 -17.291824 11.686512 182.01079 -11.863652 0 325400 -11.863989 -11.863989 1.8761537 -0.50680377 7.1608563 -1.0255913 -11.863989 0 325500 -11.864 -11.864 0.090563688 0.39415623 0.081988086 -0.20445325 -11.864 0 325600 -11.864001 -11.864001 -0.1239247 -0.093492753 -0.20812986 -0.070151502 -11.864001 0 325700 -11.864001 -11.864001 0.096261334 0.10580982 0.008073323 0.17490086 -11.864001 0 325800 -11.864001 -11.864001 0.0024739632 0.0033737661 0.0040056376 4.2485821e-05 -11.864001 0 325865 -11.864001 -11.864001 4.340344e-05 3.8994456e-05 9.5732949e-05 -4.5170841e-06 -11.864001 0 Loop time of 0.848355 on 1 procs for 503 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8636516345 -11.8640005407 -11.8640005407 Force two-norm initial, final = 0.0879522 1.36287e-07 Force max component initial, final = 0.0819568 4.31205e-08 Final line search alpha, max atom move = 0.5 2.15602e-08 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70329 | 0.70329 | 0.70329 | 0.0 | 82.90 Neigh | 0.025978 | 0.025978 | 0.025978 | 0.0 | 3.06 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 3.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.08732 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 2 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 : 325865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325865 -11.860091 -11.860091 46.231185 -14.090967 9.0733037 143.71122 -11.860091 0 325900 -11.860307 -11.860307 1.2450849 -1.0456061 4.4655859 0.31527509 -11.860307 0 326000 -11.860315 -11.860315 -0.45478363 -0.26522557 -0.66954489 -0.42958042 -11.860315 0 326100 -11.860315 -11.860315 -0.055032721 -0.065579943 -0.035238229 -0.064279991 -11.860315 0 326200 -11.860315 -11.860315 -0.00088723613 -0.0022247758 -0.00072485738 0.0002879248 -11.860315 0 326220 -11.860315 -11.860315 -8.9257982e-05 -0.00020540384 -0.00011408067 5.1710567e-05 -11.860315 0 Loop time of 0.553115 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 = -11.8600914099 -11.8603149484 -11.8603149484 Force two-norm initial, final = 0.0695032 6.16882e-07 Force max component initial, final = 0.0647334 1.5675e-07 Final line search alpha, max atom move = 0.5 7.8375e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47047 | 0.47047 | 0.47047 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.08 Other | | 0.06092 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326220 -11.857438 -11.857438 33.515611 -12.518586 6.2542902 106.81113 -11.857438 0 326300 -11.857563 -11.857563 -0.14425231 -1.0592114 1.0753063 -0.44885183 -11.857563 0 326400 -11.857563 -11.857563 0.026074321 -0.0050930416 0.0080801365 0.075235868 -11.857563 0 326500 -11.857563 -11.857563 0.0025075001 0.0039240379 0.00038016232 0.0032183001 -11.857563 0 326581 -11.857563 -11.857563 6.3090873e-07 -8.2594809e-06 -1.6121264e-06 1.1764334e-05 -11.857563 0 Loop time of 0.646595 on 1 procs for 361 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8574380717 -11.8575634094 -11.8575634094 Force two-norm initial, final = 0.0517201 3.81291e-08 Force max component initial, final = 0.0481255 7.54317e-09 Final line search alpha, max atom move = 0.5 3.77158e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56563 | 0.56563 | 0.56563 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 3.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.06 Other | | 0.05984 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326581 -11.855676 -11.855676 22.574979 -8.1045455 4.5173922 71.312089 -11.855676 0 326600 -11.855725 -11.855725 0.94320862 3.054037 0.6756125 -0.90002362 -11.855725 0 326700 -11.855732 -11.855732 -0.013574116 -0.036549703 -0.0042111139 3.8467499e-05 -11.855732 0 326800 -11.855732 -11.855732 0.00084510592 0.0010715064 0.00070184193 0.00076196944 -11.855732 0 326900 -11.855732 -11.855732 -1.2357446e-05 -4.962336e-05 3.2911562e-05 -2.0360539e-05 -11.855732 0 326936 -11.855732 -11.855732 -1.6446853e-08 -1.7842374e-07 -1.0340692e-08 1.3942388e-07 -11.855732 0 Loop time of 0.6803 on 1 procs for 355 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8556755093 -11.8557320407 -11.8557320407 Force two-norm initial, final = 0.0344871 2.38579e-09 Force max component initial, final = 0.0321376 6.30292e-10 Final line search alpha, max atom move = 0.5 3.15146e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59577 | 0.59577 | 0.59577 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 3.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.05 Other | | 0.06258 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326936 -11.854793 -11.854793 11.742535 -2.9742607 2.2386159 35.963249 -11.854793 0 327000 -11.854807 -11.854807 -0.64676681 -0.26091282 -0.90445565 -0.77493196 -11.854807 0 327100 -11.854807 -11.854807 -0.18484799 -0.29370206 0.15626306 -0.41710497 -11.854807 0 327200 -11.854807 -11.854807 -0.008427854 -0.019891412 -0.012173837 0.0067816868 -11.854807 0 327300 -11.854807 -11.854807 -0.0061266498 0.038653669 0.0089789331 -0.066012551 -11.854807 0 327400 -11.854807 -11.854807 5.039784e-05 7.0525205e-05 6.3004225e-05 1.766409e-05 -11.854807 0 327500 -11.854807 -11.854807 4.1788758e-07 5.0191308e-06 -1.9175284e-06 -1.8479397e-06 -11.854807 0 327600 -11.854807 -11.854807 3.7413432e-09 1.5295649e-08 5.0522684e-10 -4.5768462e-09 -11.854807 0 327700 -11.854807 -11.854807 2.2239653e-09 3.8678122e-09 4.2905117e-09 -1.4864279e-09 -11.854807 0 327755 -11.854807 -11.854807 1.1931024e-10 2.8066415e-10 9.684472e-12 6.7582103e-11 -11.854807 0 Loop time of 1.68809 on 1 procs for 819 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8547927009 -11.8548072221 -11.8548072221 Force two-norm initial, final = 0.0173392 2.07429e-13 Force max component initial, final = 0.0162096 1.26513e-13 Final line search alpha, max atom move = 1 1.26513e-13 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07863 | 0.07863 | 0.07863 | 0.0 | 4.66 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.06 Other | | 0.1717 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 327755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327755 -11.854777 -11.854777 0.1842466 -0.39911642 0.3516184 0.60023781 -11.854777 0 327800 -11.854777 -11.854777 -0.0112692 0.036043243 -0.027080612 -0.042770232 -11.854777 0 327900 -11.854777 -11.854777 -1.2289593e-06 -6.586935e-07 -8.4363826e-07 -2.1845462e-06 -11.854777 0 327977 -11.854777 -11.854777 -7.6080141e-10 4.1946258e-09 -3.7701466e-09 -2.7068834e-09 -11.854777 0 Loop time of 0.38535 on 1 procs for 222 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8547771483 -11.8547771631 -11.8547771631 Force two-norm initial, final = 0.000418037 4.98974e-12 Force max component initial, final = 0.000270563 1.89077e-12 Final line search alpha, max atom move = 0.5 9.45387e-13 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32452 | 0.32452 | 0.32452 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 3.94 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.07 Other | | 0.04531 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327977 -11.855636 -11.855636 -9.8332769 4.437964 -1.9550378 -31.982757 -11.855636 0 328000 -11.855647 -11.855647 -0.32492508 -1.0255757 -0.49252596 0.5433264 -11.855647 0 328100 -11.855648 -11.855648 -0.05993289 -0.049447173 -0.21731945 0.086967953 -11.855648 0 328175 -11.855648 -11.855648 0.0031651633 0.0099168415 -0.0011310015 0.00070964988 -11.855648 0 Loop time of 0.438112 on 1 procs for 198 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 = -11.8556356622 -11.8556477023 -11.8556477023 Force two-norm initial, final = 0.0155172 6.21047e-06 Force max component initial, final = 0.0144166 4.46979e-06 Final line search alpha, max atom move = 1 4.46979e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38358 | 0.38358 | 0.38358 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.07 Other | | 0.04011 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 328175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328175 -11.857368 -11.857368 -20.420752 7.4855885 -3.9385232 -64.809322 -11.857368 0 328200 -11.857414 -11.857414 -4.7760133 -4.2829098 -5.1925327 -4.8525974 -11.857414 0 328300 -11.857418 -11.857418 0.0033014147 0.0096667132 0.0089745488 -0.008737018 -11.857418 0 328400 -11.857418 -11.857418 0.0023956156 -0.0040242715 0.01275094 -0.0015398222 -11.857418 0 328500 -11.857418 -11.857418 3.976486e-06 -1.2805952e-06 2.1467049e-05 -8.2569956e-06 -11.857418 0 328530 -11.857418 -11.857418 -4.2346745e-09 4.3713729e-07 1.0194935e-07 -5.5179066e-07 -11.857418 0 Loop time of 0.846626 on 1 procs for 355 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8573677796 -11.8574178211 -11.8574178211 Force two-norm initial, final = 0.0313476 3.12295e-09 Force max component initial, final = 0.0292116 8.42045e-10 Final line search alpha, max atom move = 0.5 4.21023e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71633 | 0.71633 | 0.71633 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049909 | 0.049909 | 0.049909 | 0.0 | 5.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.07982 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 328530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328530 -11.859988 -11.859988 -30.577913 10.322124 -5.6352914 -96.420572 -11.859988 0 328600 -11.860098 -11.860098 -6.5445052 -9.1915912 -3.9316359 -6.5102883 -11.860098 0 328700 -11.860101 -11.860101 0.83481112 1.1407366 0.2055549 1.1581418 -11.860101 0 328800 -11.860102 -11.860102 -0.076122151 -0.24621962 0.28271165 -0.26485849 -11.860102 0 328900 -11.860102 -11.860102 -0.25387451 -0.12374542 -0.38523914 -0.25263898 -11.860102 0 329000 -11.860102 -11.860102 -0.018967016 -0.025386257 -0.012815838 -0.018698954 -11.860102 0 329037 -11.860102 -11.860102 0.00033345075 0.0008111943 0.0010689221 -0.00087976417 -11.860102 0 Loop time of 0.971742 on 1 procs for 507 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8599884156 -11.8601015411 -11.8601015411 Force two-norm initial, final = 0.0466083 9.65962e-07 Force max component initial, final = 0.0434538 4.8164e-07 Final line search alpha, max atom move = 1 4.8164e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82734 | 0.82734 | 0.82734 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 3.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.07 Other | | 0.1082 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329037 -11.863518 -11.863518 -41.562004 11.822833 -8.6218403 -127.88701 -11.863518 0 329100 -11.863717 -11.863717 1.6165901 1.9141611 1.5376748 1.3979345 -11.863717 0 329200 -11.863719 -11.863719 0.47416053 0.33646779 0.61181901 0.47419479 -11.863719 0 329300 -11.863719 -11.863719 0.36824109 0.19679499 0.47852746 0.42940082 -11.863719 0 329400 -11.863719 -11.863719 0.097802143 0.086564694 0.11477348 0.092068254 -11.863719 0 329500 -11.863719 -11.863719 0.00030442461 0.0059987395 5.2239428e-05 -0.0051377051 -11.863719 0 329600 -11.863719 -11.863719 9.5760933e-05 4.9081943e-05 0.00014940005 8.8800802e-05 -11.863719 0 329700 -11.863719 -11.863719 6.737147e-08 1.9627463e-07 -1.3654224e-07 1.4238202e-07 -11.863719 0 329775 -11.863719 -11.863719 -3.785406e-09 7.252528e-09 2.2084507e-08 -4.0693253e-08 -11.863719 0 Loop time of 1.32736 on 1 procs for 738 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8635179601 -11.8637193379 -11.8637193379 Force two-norm initial, final = 0.0617497 2.12628e-11 Force max component initial, final = 0.0576229 1.83355e-11 Final line search alpha, max atom move = 1 1.83355e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 83.81 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 1.03 Comm | 0.050896 | 0.050896 | 0.050896 | 0.0 | 3.83 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.07 Other | | 0.1491 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 10 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 : 329775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329775 -11.867967 -11.867967 -50.668367 13.938953 -9.9594131 -155.98464 -11.867967 0 329800 -11.868249 -11.868249 -6.692907 -11.966188 -15.02671 6.914177 -11.868249 0 329900 -11.868276 -11.868276 -2.7200807 -2.7504094 -3.2738116 -2.136021 -11.868276 0 330000 -11.868276 -11.868276 0.048265571 0.079613262 0.066999197 -0.0018157445 -11.868276 0 330100 -11.868276 -11.868276 0.010168011 0.0019609506 0.013232721 0.015310361 -11.868276 0 330200 -11.868276 -11.868276 -0.00011230442 -0.00013122332 -0.00014709389 -5.8596054e-05 -11.868276 0 330300 -11.868276 -11.868276 -2.3850108e-07 -1.8000162e-08 -3.5900464e-07 -3.3849845e-07 -11.868276 0 330316 -11.868276 -11.868276 1.9009432e-09 7.5064063e-10 1.9063533e-09 3.0458358e-09 -11.868276 0 Loop time of 0.966717 on 1 procs for 541 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 = -11.8679669426 -11.8682763848 -11.8682763848 Force two-norm initial, final = 0.0753711 5.13979e-12 Force max component initial, final = 0.0702635 1.37201e-12 Final line search alpha, max atom move = 1 1.37201e-12 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8035 | 0.8035 | 0.8035 | 0.0 | 83.12 Neigh | 0.0071719 | 0.0071719 | 0.0071719 | 0.0 | 0.74 Comm | 0.036699 | 0.036699 | 0.036699 | 0.0 | 3.80 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.1185 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 6 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 : 330316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330316 -11.873322 -11.873322 -59.108305 15.88235 -11.365561 -181.8417 -11.873322 0 330400 -11.873744 -11.873744 2.1722324 -1.7884701 6.3593529 1.9458143 -11.873744 0 330500 -11.873751 -11.873751 1.1827071 0.34988946 3.951447 -0.75321519 -11.873751 0 330600 -11.873751 -11.873751 -0.21673589 -0.16139482 -0.10223024 -0.38658262 -11.873751 0 330700 -11.873751 -11.873751 -0.00069679101 -0.001539561 -0.0010172353 0.00046642324 -11.873751 0 330800 -11.873751 -11.873751 1.8537107e-06 2.5595894e-06 1.5665408e-06 1.4350018e-06 -11.873751 0 330845 -11.873751 -11.873751 3.3393216e-08 4.0105614e-08 3.0690005e-08 2.9384028e-08 -11.873751 0 Loop time of 0.934469 on 1 procs for 529 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 = -11.8733222777 -11.8737513724 -11.8737513724 Force two-norm initial, final = 0.0879213 2.9971e-11 Force max component initial, final = 0.0818828 1.80512e-11 Final line search alpha, max atom move = 1 1.80512e-11 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77329 | 0.77329 | 0.77329 | 0.0 | 82.75 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 1.90 Comm | 0.036796 | 0.036796 | 0.036796 | 0.0 | 3.94 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.1057 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 14 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 : 330845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330845 -11.879498 -11.879498 -66.831785 16.015368 -13.237351 -203.27337 -11.879498 0 330900 -11.880032 -11.880032 1.9651011 -6.7860948 3.0310917 9.6503066 -11.880032 0 331000 -11.880048 -11.880048 0.7515222 0.75607122 0.98661009 0.5118853 -11.880048 0 331100 -11.880048 -11.880048 0.0025670657 0.016573724 -0.0039613269 -0.0049111996 -11.880048 0 331164 -11.880048 -11.880048 0.00025707875 -0.00061523188 -0.00012580491 0.0015122731 -11.880048 0 Loop time of 0.556584 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.879497794 -11.8800476305 -11.8800476305 Force two-norm initial, final = 0.0983258 1.42543e-06 Force max component initial, final = 0.0914976 6.80727e-07 Final line search alpha, max atom move = 1 6.80727e-07 Iterations, force evaluations = 319 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44942 | 0.44942 | 0.44942 | 0.0 | 80.75 Neigh | 0.02357 | 0.02357 | 0.02357 | 0.0 | 4.23 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 4.03 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.0607 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 16 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 : 331164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331164 -11.886319 -11.886319 -71.609929 15.111695 -13.537109 -216.40437 -11.886319 0 331200 -11.886925 -11.886925 -7.9387149 -2.2394969 -15.053828 -6.5228199 -11.886925 0 331300 -11.886957 -11.886957 1.1556335 1.9343269 0.8877149 0.64485856 -11.886957 0 331400 -11.886957 -11.886957 0.038544953 0.065940528 0.020545263 0.029149067 -11.886957 0 331500 -11.886957 -11.886957 0.0081333109 0.015283089 -0.01753148 0.026648325 -11.886957 0 331600 -11.886957 -11.886957 -2.9060836e-05 0.00010406317 0.00041459753 -0.0006058432 -11.886957 0 331700 -11.886957 -11.886957 -4.5446733e-05 9.4581097e-05 -0.001200615 0.00096969369 -11.886957 0 331705 -11.886957 -11.886957 4.5107149e-05 -0.00095323175 5.7218747e-05 0.0010313345 -11.886957 0 Loop time of 0.943165 on 1 procs for 541 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 = -11.8863191553 -11.8869573401 -11.8869573401 Force two-norm initial, final = 0.104747 7.24586e-07 Force max component initial, final = 0.0973654 4.64042e-07 Final line search alpha, max atom move = 1 4.64042e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78576 | 0.78576 | 0.78576 | 0.0 | 83.31 Neigh | 0.017917 | 0.017917 | 0.017917 | 0.0 | 1.90 Comm | 0.036217 | 0.036217 | 0.036217 | 0.0 | 3.84 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.07 Other | | 0.1024 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 16 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 : 331705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331705 -11.893403 -11.893403 -72.058878 13.115612 -12.390911 -216.90133 -11.893403 0 331800 -11.894054 -11.894054 0.24290213 -3.0637594 3.1707741 0.62169166 -11.894054 0 331900 -11.894055 -11.894055 1.2355786 1.6722068 0.5065435 1.5279853 -11.894055 0 332000 -11.894055 -11.894055 0.55302054 0.34811817 0.47500185 0.8359416 -11.894055 0 332100 -11.894055 -11.894055 0.012006831 0.023695201 0.042394993 -0.030069702 -11.894055 0 332184 -11.894055 -11.894055 0.014051911 0.018583767 0.025900037 -0.0023280723 -11.894055 0 Loop time of 0.800955 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8934027169 -11.894055276 -11.894055276 Force two-norm initial, final = 0.105053 1.47412e-05 Force max component initial, final = 0.0975441 1.16432e-05 Final line search alpha, max atom move = 1 1.16432e-05 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65554 | 0.65554 | 0.65554 | 0.0 | 81.84 Neigh | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.74 Comm | 0.032391 | 0.032391 | 0.032391 | 0.0 | 4.04 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.09034 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 16 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 : 332184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332184 -11.900088 -11.900088 -67.012868 8.6089184 -10.414541 -199.23298 -11.900088 0 332200 -11.90055 -11.90055 -26.038955 -24.062467 -6.0941116 -47.960285 -11.90055 0 332300 -11.900641 -11.900641 -1.1766845 -2.2501212 1.1121813 -2.3921135 -11.900641 0 332400 -11.900641 -11.900641 0.0003513816 0.00037013547 -0.00097656877 0.0016605781 -11.900641 0 332500 -11.900641 -11.900641 2.6305722e-05 0.00012030618 0.00010886491 -0.00015025392 -11.900641 0 332545 -11.900641 -11.900641 2.6615423e-08 -3.36233e-08 6.1162844e-08 5.2306724e-08 -11.900641 0 Loop time of 0.715889 on 1 procs for 361 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9000878169 -11.9006409889 -11.9006409889 Force two-norm initial, final = 0.0964762 5.88902e-09 Force max component initial, final = 0.0895582 1.3191e-09 Final line search alpha, max atom move = 0.5 6.59551e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59449 | 0.59449 | 0.59449 | 0.0 | 83.04 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 3.14 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 3.63 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.07228 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 18 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 : 332545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332545 -11.905404 -11.905404 -52.995688 2.0207848 -6.6325702 -154.37528 -11.905404 0 332600 -11.905727 -11.905727 -1.8682059 -1.8916278 -0.89286343 -2.8201265 -11.905727 0 332700 -11.905733 -11.905733 -0.35497001 -0.11070143 -0.43782663 -0.51638197 -11.905733 0 332800 -11.905733 -11.905733 -0.04624729 0.03696007 -0.12543899 -0.050262953 -11.905733 0 332900 -11.905733 -11.905733 0.0049128146 0.0048807248 0.0049054415 0.0049522777 -11.905733 0 333000 -11.905733 -11.905733 7.4061744e-05 -2.5518987e-05 0.00013846167 0.00010924255 -11.905733 0 333100 -11.905733 -11.905733 4.3437179e-05 3.538428e-05 2.8492092e-05 6.6435164e-05 -11.905733 0 333111 -11.905733 -11.905733 -1.8986085e-05 -1.7462513e-05 -2.4722855e-05 -1.4772888e-05 -11.905733 0 Loop time of 0.961262 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 = -11.9054038682 -11.9057332214 -11.9057332214 Force two-norm initial, final = 0.0747539 1.57872e-08 Force max component initial, final = 0.0693661 1.11059e-08 Final line search alpha, max atom move = 1 1.11059e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7984 | 0.7984 | 0.7984 | 0.0 | 83.06 Neigh | 0.011833 | 0.011833 | 0.011833 | 0.0 | 1.23 Comm | 0.038555 | 0.038555 | 0.038555 | 0.0 | 4.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.1116 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 11 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 : 333111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333111 -11.908226 -11.908226 -27.160564 -3.6413064 1.3399468 -79.180333 -11.908226 0 333200 -11.908311 -11.908311 0.18230083 0.69402687 -0.25439192 0.10726755 -11.908311 0 333300 -11.908311 -11.908311 0.011565812 -0.10912799 0.12574776 0.018077655 -11.908311 0 333400 -11.908311 -11.908311 0.060372351 -0.063381153 0.21868252 0.025815688 -11.908311 0 333500 -11.908311 -11.908311 0.00081746558 0.00046623758 0.0015011881 0.00048497109 -11.908311 0 333600 -11.908311 -11.908311 0.00059139306 0.00096483534 0.00066167771 0.00014766613 -11.908311 0 333700 -11.908311 -11.908311 2.9647287e-08 9.5161953e-08 5.8917748e-08 -6.513784e-08 -11.908311 0 333800 -11.908311 -11.908311 2.6911631e-08 1.0934019e-08 5.2791476e-08 1.7009397e-08 -11.908311 0 333813 -11.908311 -11.908311 9.0232773e-09 4.0949313e-09 7.5415809e-10 2.2220743e-08 -11.908311 0 Loop time of 1.29287 on 1 procs for 702 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 = -11.9082261276 -11.908310891 -11.908310891 Force two-norm initial, final = 0.0384043 1.10648e-11 Force max component initial, final = 0.0355678 9.98195e-12 Final line search alpha, max atom move = 1 9.98195e-12 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 3.68 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.07 Other | | 0.1398 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333813 -11.907807 -11.907807 5.1398744 -11.329157 10.391931 16.35685 -11.907807 0 333900 -11.907811 -11.907811 -0.0099287415 -0.070690964 0.0069631393 0.0339416 -11.907811 0 334000 -11.907811 -11.907811 -0.016345536 -0.0099002446 -0.016353201 -0.022783161 -11.907811 0 334027 -11.907811 -11.907811 0.00010760911 -6.7214807e-05 7.5537278e-05 0.00031450486 -11.907811 0 Loop time of 0.352969 on 1 procs for 214 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 = -11.9078074493 -11.9078111117 -11.9078111117 Force two-norm initial, final = 0.0105047 4.33499e-07 Force max component initial, final = 0.00734642 1.41253e-07 Final line search alpha, max atom move = 1 1.41253e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29713 | 0.29713 | 0.29713 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 4.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.08 Other | | 0.04124 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334027 -11.904327 -11.904327 36.379188 -19.868588 19.050053 109.9561 -11.904327 0 334100 -11.904478 -11.904478 -0.28145746 -0.45947757 -0.26361403 -0.12128076 -11.904478 0 334200 -11.904478 -11.904478 -0.13899823 -0.055552856 -0.067337955 -0.29410389 -11.904478 0 334300 -11.904478 -11.904478 0.0033245448 5.3194726e-05 0.0045130246 0.0054074152 -11.904478 0 334383 -11.904478 -11.904478 6.8522566e-07 3.202102e-06 -5.4068774e-07 -6.0573727e-07 -11.904478 0 Loop time of 0.602909 on 1 procs for 356 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9043269492 -11.9044779357 -11.9044779357 Force two-norm initial, final = 0.0547562 6.52443e-08 Force max component initial, final = 0.0493864 1.3259e-08 Final line search alpha, max atom move = 0.5 6.62948e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50737 | 0.50737 | 0.50737 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 3.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.08 Other | | 0.07093 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334383 -11.898809 -11.898809 63.17896 -21.281099 25.770897 185.04708 -11.898809 0 334400 -11.899152 -11.899152 0.12617278 32.811535 25.635184 -58.068201 -11.899152 0 334500 -11.899202 -11.899202 -0.083131735 -0.017949255 -0.02663567 -0.20481028 -11.899202 0 334600 -11.899202 -11.899202 0.017058834 -0.013839722 0.033066996 0.031949226 -11.899202 0 334700 -11.899202 -11.899202 0.00010018011 6.1587243e-05 0.00022897908 9.9740003e-06 -11.899202 0 334800 -11.899202 -11.899202 3.2590807e-05 7.2567923e-05 -2.0430647e-05 4.5635144e-05 -11.899202 0 334900 -11.899202 -11.899202 7.4290654e-07 1.2655235e-06 -9.942561e-08 1.0626217e-06 -11.899202 0 335000 -11.899202 -11.899202 1.6800257e-08 3.6274668e-08 -7.6964e-09 2.1822505e-08 -11.899202 0 335060 -11.899202 -11.899202 -1.0589882e-10 -1.8635539e-11 -4.9608251e-11 -2.4945267e-10 -11.899202 0 Loop time of 1.43934 on 1 procs for 677 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8988089141 -11.8992024584 -11.8992024584 Force two-norm initial, final = 0.0907025 3.24705e-13 Force max component initial, final = 0.0831285 1.12054e-13 Final line search alpha, max atom move = 1 1.12054e-13 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 85.18 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.14 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 3.10 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1655 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 2 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 : 335060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335060 -11.892456 -11.892456 74.602936 -24.931118 27.194784 221.54514 -11.892456 0 335100 -11.892986 -11.892986 1.1633342 -7.1011435 -4.4242422 15.015388 -11.892986 0 335200 -11.893007 -11.893007 -0.15443222 -0.26064524 -0.28316443 0.080513003 -11.893007 0 335300 -11.893007 -11.893007 0.0022232382 0.0079774711 0.0082831479 -0.0095909043 -11.893007 0 335378 -11.893007 -11.893007 -0.0049897053 -0.0047386193 -0.0051597711 -0.0050707254 -11.893007 0 Loop time of 0.485228 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8924561998 -11.8930073129 -11.8930073129 Force two-norm initial, final = 0.108384 4.11506e-06 Force max component initial, final = 0.0995559 2.31936e-06 Final line search alpha, max atom move = 1 2.31936e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41069 | 0.41069 | 0.41069 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.97 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.07 Other | | 0.05486 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335378 -11.888967 -11.888967 45.60977 10.146739 -7.2181195 133.90069 -11.888967 0 335400 -11.889153 -11.889153 -4.6265154 4.3073265 -22.952998 4.7661255 -11.889153 0 335500 -11.889174 -11.889174 -0.069086303 -0.24111904 0.13623644 -0.10237631 -11.889174 0 335600 -11.889174 -11.889174 -0.0048020704 0.0070404758 -0.014682223 -0.0067644638 -11.889174 0 335700 -11.889174 -11.889174 0.0011666427 0.0057248482 0.00028291843 -0.0025078385 -11.889174 0 335733 -11.889174 -11.889174 1.9046533e-07 3.4777507e-05 -4.6093557e-06 -2.9596755e-05 -11.889174 0 Loop time of 0.83336 on 1 procs for 355 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.888967129 -11.8891740619 -11.8891740619 Force two-norm initial, final = 0.0649357 8.11043e-08 Force max component initial, final = 0.0601941 1.82747e-08 Final line search alpha, max atom move = 0.5 9.13734e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68703 | 0.68703 | 0.68703 | 0.0 | 82.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033611 | 0.033611 | 0.033611 | 0.0 | 4.03 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.1122 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 335733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335733 -11.882057 -11.882057 78.73908 -24.671163 21.822449 239.06595 -11.882057 0 335800 -11.882672 -11.882672 6.7482299 -3.9254306 10.878399 13.291721 -11.882672 0 335900 -11.882682 -11.882682 -1.2174482 -2.5684263 -1.999348 0.91542975 -11.882682 0 336000 -11.882683 -11.882683 -0.041168621 0.25169077 -0.16382371 -0.21137293 -11.882683 0 336100 -11.882683 -11.882683 0.031808654 0.034127833 -0.00083671857 0.062134849 -11.882683 0 336200 -11.882683 -11.882683 0.0098390465 0.010363577 0.011708013 0.0074455499 -11.882683 0 336300 -11.882683 -11.882683 -0.0025651799 -0.0072002308 -0.0044088455 0.0039135366 -11.882683 0 336400 -11.882683 -11.882683 -0.00071444513 -0.00039599147 0.00022654283 -0.0019738867 -11.882683 0 336500 -11.882683 -11.882683 -0.00074825194 -0.00055439875 -0.0024707477 0.00078039061 -11.882683 0 336600 -11.882683 -11.882683 -5.1600937e-05 -4.3808218e-05 -4.6297092e-05 -6.46975e-05 -11.882683 0 336700 -11.882683 -11.882683 5.3695491e-09 -9.3630406e-08 9.3642417e-07 -8.2668512e-07 -11.882683 0 336752 -11.882683 -11.882683 3.0702871e-07 9.5769516e-07 5.3620105e-07 -5.7281007e-07 -11.882683 0 Loop time of 1.66642 on 1 procs for 1019 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 = -11.8820567105 -11.8826825914 -11.8826825914 Force two-norm initial, final = 0.11642 6.41292e-10 Force max component initial, final = 0.107497 4.30861e-10 Final line search alpha, max atom move = 1 4.30861e-10 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4128 | 1.4128 | 1.4128 | 0.0 | 84.78 Neigh | 0.0050282 | 0.0050282 | 0.0050282 | 0.0 | 0.30 Comm | 0.073385 | 0.073385 | 0.073385 | 0.0 | 4.40 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1738 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 5 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 : 336752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336752 -11.876232 -11.876232 73.682819 -22.113809 19.692462 223.4698 -11.876232 0 336800 -11.876755 -11.876755 4.9193803 21.219935 1.7774342 -8.2392283 -11.876755 0 336900 -11.876767 -11.876767 -0.14660357 -0.098198811 -0.12620652 -0.21540539 -11.876767 0 337000 -11.876767 -11.876767 -0.0094088842 -0.0025552916 -0.016599257 -0.0090721044 -11.876767 0 337100 -11.876767 -11.876767 0.0001110488 -0.00074191732 0.00062758677 0.00044747696 -11.876767 0 337200 -11.876767 -11.876767 5.0525708e-05 2.9786139e-05 0.00016335426 -4.1563272e-05 -11.876767 0 337300 -11.876767 -11.876767 7.7748425e-08 5.6299117e-08 -3.9119522e-06 4.0888984e-06 -11.876767 0 337400 -11.876767 -11.876767 -2.4395198e-08 -1.0440735e-08 -2.9387496e-08 -3.3357363e-08 -11.876767 0 337496 -11.876767 -11.876767 9.4669149e-10 1.9341379e-09 7.7323042e-10 1.3270611e-10 -11.876767 0 Loop time of 1.24773 on 1 procs for 744 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8762320741 -11.8767673354 -11.8767673354 Force two-norm initial, final = 0.108528 1.20895e-12 Force max component initial, final = 0.100526 8.70483e-13 Final line search alpha, max atom move = 1 8.70483e-13 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 81.04 Neigh | 0.010676 | 0.010676 | 0.010676 | 0.0 | 0.86 Comm | 0.081058 | 0.081058 | 0.081058 | 0.0 | 6.50 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.1439 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 9 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 : 337496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337496 -11.871239 -11.871239 63.93288 -19.703763 16.976196 194.52621 -11.871239 0 337500 -11.871445 -11.871445 -212.13597 -279.97364 -279.57397 -76.860305 -11.871445 0 337600 -11.871645 -11.871645 1.3039031 2.7156839 -0.15179221 1.3478175 -11.871645 0 337700 -11.871647 -11.871647 0.74001663 0.1739808 0.58956841 1.4565007 -11.871647 0 337800 -11.871647 -11.871647 0.10894262 0.23849615 0.34754976 -0.25921805 -11.871647 0 337900 -11.871647 -11.871647 0.0012769603 -0.012400258 -0.013309917 0.029541055 -11.871647 0 338000 -11.871647 -11.871647 -7.817756e-05 -0.00039771832 0.00054517152 -0.00038198589 -11.871647 0 338100 -11.871647 -11.871647 -8.1699666e-05 -7.4846843e-05 -0.00012403479 -4.6217369e-05 -11.871647 0 338200 -11.871647 -11.871647 1.4337478e-07 -1.2997722e-06 -4.3955106e-06 6.1254071e-06 -11.871647 0 338300 -11.871647 -11.871647 6.8965231e-08 6.3714321e-08 1.2671189e-07 1.6469485e-08 -11.871647 0 338400 -11.871647 -11.871647 -7.1725343e-10 -5.1204074e-09 1.3846496e-09 1.5839975e-09 -11.871647 0 338468 -11.871647 -11.871647 4.2925118e-10 7.3068537e-10 -6.0919279e-10 1.166261e-09 -11.871647 0 Loop time of 1.61807 on 1 procs for 972 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8712393044 -11.8716474678 -11.8716474678 Force two-norm initial, final = 0.0944294 9.18006e-13 Force max component initial, final = 0.0875415 5.24836e-13 Final line search alpha, max atom move = 1 5.24836e-13 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 83.55 Neigh | 0.002532 | 0.002532 | 0.002532 | 0.0 | 0.16 Comm | 0.06039 | 0.06039 | 0.06039 | 0.0 | 3.73 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.08 Other | | 0.2016 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 2 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 : 338468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338468 -11.867147 -11.867147 52.042896 -18.083074 13.394353 160.81741 -11.867147 0 338500 -11.867411 -11.867411 1.3209983 -2.9265311 -0.57111522 7.4606414 -11.867411 0 338600 -11.867428 -11.867428 -0.11456974 -0.066759599 -0.21558675 -0.061362875 -11.867428 0 338700 -11.867428 -11.867428 -0.0074573277 -0.017611755 -0.0066585873 0.0018983589 -11.867428 0 338800 -11.867428 -11.867428 5.5654933e-05 0.00031114709 2.3188221e-05 -0.00016737051 -11.867428 0 338900 -11.867428 -11.867428 -1.6432861e-06 -1.5433471e-06 -1.7384027e-06 -1.6481083e-06 -11.867428 0 339000 -11.867428 -11.867428 9.6350688e-11 -2.9915539e-10 4.4837501e-10 1.3983245e-10 -11.867428 0 339001 -11.867428 -11.867428 -3.0660447e-10 2.8413402e-11 -6.0985373e-10 -3.3837309e-10 -11.867428 0 Loop time of 0.850476 on 1 procs for 533 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 = -11.8671469549 -11.8674280686 -11.8674280686 Force two-norm initial, final = 0.0780696 4.0838e-13 Force max component initial, final = 0.0723979 2.74623e-13 Final line search alpha, max atom move = 1 2.74623e-13 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70926 | 0.70926 | 0.70926 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045433 | 0.045433 | 0.045433 | 0.0 | 5.34 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.09497 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339001 -11.863974 -11.863974 41.350415 -14.115155 10.724443 127.44196 -11.863974 0 339100 -11.864148 -11.864148 0.089437245 -0.06577857 0.15821973 0.17587058 -11.864148 0 339200 -11.864148 -11.864148 0.0026141604 0.0067522959 -0.0021052236 0.003195409 -11.864148 0 339300 -11.864148 -11.864148 0.00012032296 -2.6718765e-05 0.00024730602 0.00014038164 -11.864148 0 339400 -11.864148 -11.864148 1.8979432e-06 0.00056280473 0.00067920538 -0.0012363163 -11.864148 0 339500 -11.864148 -11.864148 3.6233638e-06 -7.0696346e-05 -5.2536318e-05 0.00013410276 -11.864148 0 339600 -11.864148 -11.864148 5.6499714e-06 2.735916e-05 8.3125518e-05 -9.3534764e-05 -11.864148 0 339700 -11.864148 -11.864148 4.9602589e-06 -1.2277009e-05 -1.0487224e-05 3.764501e-05 -11.864148 0 339800 -11.864148 -11.864148 2.2960019e-07 -7.5138762e-07 -3.4957718e-07 1.7897654e-06 -11.864148 0 339900 -11.864148 -11.864148 -4.1126889e-09 3.7810918e-08 1.19888e-08 -6.2137785e-08 -11.864148 0 340000 -11.864148 -11.864148 2.8643398e-09 1.8161802e-09 -1.0720126e-09 7.8488518e-09 -11.864148 0 340029 -11.864148 -11.864148 1.4220831e-09 1.093512e-09 4.3988272e-10 2.7328546e-09 -11.864148 0 Loop time of 1.71596 on 1 procs for 1028 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 = -11.8639738499 -11.864147834 -11.864147834 Force two-norm initial, final = 0.0617024 1.42394e-12 Force max component initial, final = 0.0573902 1.23066e-12 Final line search alpha, max atom move = 1 1.23066e-12 Iterations, force evaluations = 1028 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077993 | 0.077993 | 0.077993 | 0.0 | 4.55 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.07 Other | | 0.1914 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340029 -11.861717 -11.861717 28.07194 -11.749806 7.171303 88.794322 -11.861717 0 340100 -11.861805 -11.861805 0.14178265 0.17539439 2.1476484e-05 0.24993207 -11.861805 0 340200 -11.861805 -11.861805 0.24390406 0.25085152 0.33088618 0.14997449 -11.861805 0 340300 -11.861805 -11.861805 0.16036094 0.19196 0.1866312 0.1024916 -11.861805 0 340400 -11.861805 -11.861805 0.010092588 0.0067459805 0.0097094604 0.013822324 -11.861805 0 340500 -11.861805 -11.861805 -0.00015124237 -0.00028689557 -0.00059917243 0.00043234088 -11.861805 0 340600 -11.861805 -11.861805 -3.900318e-06 3.1622751e-06 1.2620828e-05 -2.7484057e-05 -11.861805 0 340700 -11.861805 -11.861805 1.2713067e-06 1.1502328e-06 1.573557e-06 1.0901303e-06 -11.861805 0 340800 -11.861805 -11.861805 -6.2963724e-08 -1.9956381e-07 -1.2234428e-07 1.3301692e-07 -11.861805 0 340871 -11.861805 -11.861805 -5.2958476e-09 -9.0206155e-09 -8.0333737e-09 1.1664464e-09 -11.861805 0 Loop time of 1.50648 on 1 procs for 842 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8617166081 -11.8618046551 -11.8618046551 Force two-norm initial, final = 0.0431514 9.19898e-12 Force max component initial, final = 0.0399961 4.06401e-12 Final line search alpha, max atom move = 1 4.06401e-12 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2507 | 1.2507 | 1.2507 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0789 | 0.0789 | 0.0789 | 0.0 | 5.24 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.1757 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340871 -11.860365 -11.860365 17.995713 -4.9539982 4.6888137 54.252325 -11.860365 0 340900 -11.860396 -11.860396 -1.6773738 -0.26666147 -2.0613351 -2.7041249 -11.860396 0 341000 -11.860397 -11.860397 0.10041696 0.24725034 0.51933774 -0.46533718 -11.860397 0 341100 -11.860397 -11.860397 0.03557968 -0.083242802 -0.096391803 0.28637365 -11.860397 0 341200 -11.860398 -11.860398 0.098850063 0.19318488 0.10112719 0.0022381156 -11.860398 0 341300 -11.860398 -11.860398 0.061181754 0.029828104 0.026341874 0.12737528 -11.860398 0 341400 -11.860398 -11.860398 0.013209921 0.031832468 0.035369619 -0.027572323 -11.860398 0 341500 -11.860398 -11.860398 0.022720872 0.026535294 0.024553483 0.017073839 -11.860398 0 341600 -11.860398 -11.860398 -0.0017012593 -0.0023026542 -0.00072211284 -0.0020790107 -11.860398 0 341673 -11.860398 -11.860398 3.2775967e-05 1.4306207e-05 2.9649777e-05 5.4371918e-05 -11.860398 0 Loop time of 1.23602 on 1 procs for 802 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 = -11.8603649571 -11.8603975723 -11.8603975723 Force two-norm initial, final = 0.026215 5.95197e-08 Force max component initial, final = 0.0244414 2.44954e-08 Final line search alpha, max atom move = 1 2.44954e-08 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 3.88 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.07 Other | | 0.1348 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341673 -11.859908 -11.859908 6.0889193 -2.2255315 1.9535383 18.538751 -11.859908 0 341700 -11.859911 -11.859911 -0.20813184 -0.0450684 0.39667336 -0.9760005 -11.859911 0 341800 -11.859912 -11.859912 -0.0032045551 0.0025529724 0.020584113 -0.032750751 -11.859912 0 341900 -11.859912 -11.859912 0.00070854998 0.00098262709 0.0010713585 7.1664306e-05 -11.859912 0 341903 -11.859912 -11.859912 0.00027117832 0.00010100612 0.00035226544 0.00036026339 -11.859912 0 Loop time of 0.360962 on 1 procs for 230 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 = -11.8599077322 -11.8599116339 -11.8599116339 Force two-norm initial, final = 0.00899777 2.61346e-07 Force max component initial, final = 0.0083529 1.62322e-07 Final line search alpha, max atom move = 1 1.62322e-07 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30618 | 0.30618 | 0.30618 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.99 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.03996 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341903 -11.860346 -11.860346 -5.5423906 1.6436606 -1.4735805 -16.797252 -11.860346 0 342000 -11.860349 -11.860349 0.0024984856 -0.0015906243 0.0036553147 0.0054307664 -11.860349 0 342100 -11.860349 -11.860349 -0.00010453078 0.00050802446 -0.00012721189 -0.00069440491 -11.860349 0 342200 -11.860349 -11.860349 -7.0315632e-06 2.0865071e-06 -4.5049747e-05 2.186855e-05 -11.860349 0 342258 -11.860349 -11.860349 2.7001293e-10 1.3312275e-07 -9.8436361e-08 -3.3876346e-08 -11.860349 0 Loop time of 0.753127 on 1 procs for 355 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8603460013 -11.8603490525 -11.8603490525 Force two-norm initial, final = 0.00808111 1.61684e-10 Force max component initial, final = 0.00756854 5.99804e-11 Final line search alpha, max atom move = 0.5 2.99902e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.652 | 0.652 | 0.652 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 4.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.06 Other | | 0.06545 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 342258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342258 -11.86168 -11.86168 -15.379286 6.6433055 -3.9400487 -48.841116 -11.86168 0 342300 -11.861707 -11.861707 0.25811497 2.4008939 -0.092219946 -1.534329 -11.861707 0 342400 -11.861708 -11.861708 -0.066679332 -0.15106447 -0.15182994 0.10285641 -11.861708 0 342500 -11.861708 -11.861708 -0.00081332099 -0.00015630842 0.0004038139 -0.0026874684 -11.861708 0 342600 -11.861708 -11.861708 -1.193389e-06 4.0455713e-05 0.00021937941 -0.00026341529 -11.861708 0 342616 -11.861708 -11.861708 5.7950729e-07 -7.5067719e-08 1.1463158e-06 6.6727375e-07 -11.861708 0 Loop time of 0.563135 on 1 procs for 358 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 = -11.8616795454 -11.8617080332 -11.8617080332 Force two-norm initial, final = 0.0237322 1.16979e-08 Force max component initial, final = 0.0220061 2.50593e-09 Final line search alpha, max atom move = 0.5 1.25296e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47726 | 0.47726 | 0.47726 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.97 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.0629 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342616 -11.863916 -11.863916 -26.644845 9.5606378 -7.2958242 -82.199349 -11.863916 0 342700 -11.863996 -11.863996 -0.48652321 -1.2424121 -0.40357267 0.18641511 -11.863996 0 342800 -11.863996 -11.863996 -0.71648078 -0.79625791 -0.80362019 -0.54956425 -11.863996 0 342900 -11.863996 -11.863996 -0.14731222 0.20576325 -0.2147679 -0.432932 -11.863996 0 343000 -11.863996 -11.863996 -0.002779569 0.0010616788 -0.0030237704 -0.0063766155 -11.863996 0 343100 -11.863996 -11.863996 -0.00013803122 0.00070505922 -0.0004652728 -0.00065388008 -11.863996 0 343161 -11.863996 -11.863996 -3.1682163e-06 -6.3174954e-07 -7.6848129e-06 -1.1880864e-06 -11.863996 0 Loop time of 0.863681 on 1 procs for 545 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8639155784 -11.8639963148 -11.8639963148 Force two-norm initial, final = 0.0398226 1.1128e-08 Force max component initial, final = 0.0370325 3.46162e-09 Final line search alpha, max atom move = 0.5 1.73081e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73356 | 0.73356 | 0.73356 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032734 | 0.032734 | 0.032734 | 0.0 | 3.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.09666 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343161 -11.867064 -11.867064 -36.309093 12.458426 -9.175565 -112.21014 -11.867064 0 343200 -11.867215 -11.867215 -6.2929673 -14.19045 -3.5521465 -1.1363053 -11.867215 0 343300 -11.867221 -11.867221 0.022947049 -0.014217215 -0.016270899 0.09932926 -11.867221 0 343400 -11.867221 -11.867221 0.00700094 0.007449994 0.0059228441 0.0076299819 -11.867221 0 343500 -11.867221 -11.867221 1.2456185e-05 0.00026525447 -8.5908003e-05 -0.00014197791 -11.867221 0 343516 -11.867221 -11.867221 2.862804e-07 -7.3466714e-08 2.3320197e-06 -1.3997118e-06 -11.867221 0 Loop time of 0.589815 on 1 procs for 355 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8670644101 -11.8672208323 -11.8672208323 Force two-norm initial, final = 0.0543913 1.63318e-08 Force max component initial, final = 0.0505442 3.22336e-09 Final line search alpha, max atom move = 0.5 1.61168e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49617 | 0.49617 | 0.49617 | 0.0 | 84.12 Neigh | 0.0090201 | 0.0090201 | 0.0090201 | 0.0 | 1.53 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.06157 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 8 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 : 343516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343516 -11.871133 -11.871133 -46.405141 14.311092 -11.86778 -141.65874 -11.871133 0 343600 -11.871386 -11.871386 0.036348729 1.2129836 -0.32108391 -0.78285349 -11.871386 0 343700 -11.871386 -11.871386 0.015325239 0.15324455 0.47157144 -0.57884028 -11.871386 0 343800 -11.871386 -11.871386 0.10504184 -0.03509337 0.30928966 0.040929221 -11.871386 0 343900 -11.871386 -11.871386 0.0045094244 0.0022289184 0.00171428 0.0095850748 -11.871386 0 344000 -11.871386 -11.871386 0.0027582104 0.0059302848 0.0072950499 -0.0049507035 -11.871386 0 344100 -11.871386 -11.871386 -0.001402411 -0.00063264153 -0.00037653807 -0.0031980534 -11.871386 0 344200 -11.871386 -11.871386 -0.00078025451 -0.001614567 -0.0014809055 0.00075470897 -11.871386 0 344230 -11.871386 -11.871386 1.2053331e-05 6.5972321e-06 7.7684238e-06 2.1794336e-05 -11.871386 0 Loop time of 1.1704 on 1 procs for 714 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.871133254 -11.8713864067 -11.8713864067 Force two-norm initial, final = 0.0686349 3.20919e-07 Force max component initial, final = 0.0637936 8.76717e-08 Final line search alpha, max atom move = 0.5 4.38359e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99209 | 0.99209 | 0.99209 | 0.0 | 84.77 Neigh | 0.003541 | 0.003541 | 0.003541 | 0.0 | 0.30 Comm | 0.045387 | 0.045387 | 0.045387 | 0.0 | 3.88 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.08 Other | | 0.1282 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 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 : 344230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344230 -11.876093 -11.876093 -54.842166 17.277161 -14.1931 -167.61056 -11.876093 0 344300 -11.876451 -11.876451 -2.092254 -6.9696708 3.2774705 -2.5845617 -11.876451 0 344400 -11.876456 -11.876456 0.48681766 -1.4013442 1.793796 1.0680012 -11.876456 0 344500 -11.876456 -11.876456 -0.43458064 -1.1226393 -0.37976296 0.19866039 -11.876456 0 344600 -11.876456 -11.876456 0.10098479 -0.48182045 0.32848113 0.4562937 -11.876456 0 344700 -11.876456 -11.876456 -0.0014877141 -0.00399373 -0.0019831524 0.0015137401 -11.876456 0 344800 -11.876456 -11.876456 -0.0002141483 -0.00052077405 0.00074086283 -0.00086253369 -11.876456 0 344900 -11.876456 -11.876456 -1.1169075e-05 2.2904373e-06 -2.0553174e-06 -3.3742346e-05 -11.876456 0 344944 -11.876456 -11.876456 1.5218634e-06 1.5606554e-06 1.5279871e-06 1.4769478e-06 -11.876456 0 Loop time of 1.17815 on 1 procs for 714 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8760934146 -11.8764564599 -11.8764564599 Force two-norm initial, final = 0.0812984 3.62212e-09 Force max component initial, final = 0.0754576 7.02308e-10 Final line search alpha, max atom move = 0.5 3.51154e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98493 | 0.98493 | 0.98493 | 0.0 | 83.60 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 0.92 Comm | 0.043997 | 0.043997 | 0.043997 | 0.0 | 3.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.07 Other | | 0.1374 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 9 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 : 344944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344944 -11.881856 -11.881856 -61.653957 18.864926 -15.651938 -188.17486 -11.881856 0 345000 -11.88232 -11.88232 -1.4557931 -3.6263375 -0.99968939 0.25864757 -11.88232 0 345100 -11.882327 -11.882327 -0.30524564 -1.0921455 -1.3442819 1.5206905 -11.882327 0 345200 -11.882327 -11.882327 0.021174025 -0.1565352 0.60972628 -0.389669 -11.882327 0 345300 -11.882328 -11.882328 -0.0051809184 -0.077763596 0.088058222 -0.025837382 -11.882328 0 345376 -11.882328 -11.882328 0.0011965335 -0.0063663579 0.0075131603 0.0024427981 -11.882328 0 Loop time of 0.752112 on 1 procs for 432 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 = -11.8818563675 -11.8823275701 -11.8823275701 Force two-norm initial, final = 0.0913664 5.50702e-06 Force max component initial, final = 0.0846854 3.38002e-06 Final line search alpha, max atom move = 1 3.38002e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63123 | 0.63123 | 0.63123 | 0.0 | 83.93 Neigh | 0.013847 | 0.013847 | 0.013847 | 0.0 | 1.84 Comm | 0.028355 | 0.028355 | 0.028355 | 0.0 | 3.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.07803 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 13 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 : 345376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345376 -11.888231 -11.888231 -67.098677 19.025782 -16.606825 -203.71499 -11.888231 0 345400 -11.888734 -11.888734 14.864732 23.640848 37.094164 -16.140815 -11.888734 0 345500 -11.888786 -11.888786 2.4534122 1.562775 3.9898958 1.8075659 -11.888786 0 345600 -11.888787 -11.888787 -0.012014975 -0.027706693 -0.0074633036 -0.0008749269 -11.888787 0 345700 -11.888787 -11.888787 0.0018653416 0.0045536879 0.0015460878 -0.00050375096 -11.888787 0 345731 -11.888787 -11.888787 4.6439416e-07 3.5397977e-05 -4.5662676e-05 1.1657881e-05 -11.888787 0 Loop time of 0.604012 on 1 procs for 355 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8882308186 -11.8887865197 -11.8887865197 Force two-norm initial, final = 0.0988241 1.77845e-07 Force max component initial, final = 0.0916425 4.53785e-08 Final line search alpha, max atom move = 0.5 2.26892e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50046 | 0.50046 | 0.50046 | 0.0 | 82.86 Neigh | 0.017269 | 0.017269 | 0.017269 | 0.0 | 2.86 Comm | 0.023303 | 0.023303 | 0.023303 | 0.0 | 3.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.07 Other | | 0.06241 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 16 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 : 345731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345731 -11.894838 -11.894838 -69.455166 16.967484 -20.450652 -204.88233 -11.894838 0 345800 -11.8954 -11.8954 -4.09511 -18.554301 6.1250108 0.14396019 -11.8954 0 345900 -11.89541 -11.89541 0.049505041 -0.099591427 -0.0068255008 0.25493205 -11.89541 0 346000 -11.89541 -11.89541 0.035298348 0.037558846 0.011783934 0.056552263 -11.89541 0 346100 -11.89541 -11.89541 -0.0066855991 -0.013591915 -0.011757619 0.005292736 -11.89541 0 346200 -11.89541 -11.89541 4.6037065e-05 -0.00010022747 -0.0002323285 0.00047066716 -11.89541 0 346238 -11.89541 -11.89541 -5.2491704e-05 -5.260537e-05 -3.4327554e-05 -7.0542188e-05 -11.89541 0 Loop time of 0.834177 on 1 procs for 507 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 = -11.8948383164 -11.8954100165 -11.8954100165 Force two-norm initial, final = 0.0995603 5.17749e-08 Force max component initial, final = 0.0921286 3.17223e-08 Final line search alpha, max atom move = 1 3.17223e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68944 | 0.68944 | 0.68944 | 0.0 | 82.65 Neigh | 0.013418 | 0.013418 | 0.013418 | 0.0 | 1.61 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 3.72 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.09961 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 10 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 : 346238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346238 -11.901013 -11.901013 -61.962438 16.096952 -17.907572 -184.07669 -11.901013 0 346300 -11.901468 -11.901468 -4.171857 5.141718 0.75479636 -18.412085 -11.901468 0 346400 -11.901485 -11.901485 1.7943985 3.0755305 0.26359039 2.0440748 -11.901485 0 346500 -11.901487 -11.901487 -0.39286096 -0.54399953 -1.4169666 0.78238324 -11.901487 0 346600 -11.901487 -11.901487 -0.0029726532 0.47536278 -0.074375717 -0.40990502 -11.901487 0 346700 -11.901487 -11.901487 -0.0021781208 0.003426797 -0.010814731 0.00085357156 -11.901487 0 346800 -11.901487 -11.901487 1.9315616e-05 1.9874618e-05 -0.00015436326 0.00019243549 -11.901487 0 346846 -11.901487 -11.901487 -5.6901638e-07 -7.8793367e-06 -6.9895319e-06 1.3161819e-05 -11.901487 0 Loop time of 1.48213 on 1 procs for 608 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9010133295 -11.9014870907 -11.9014870907 Force two-norm initial, final = 0.089678 8.65478e-09 Force max component initial, final = 0.0827381 5.91635e-09 Final line search alpha, max atom move = 1 5.91635e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 83.79 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 0.96 Comm | 0.041959 | 0.041959 | 0.041959 | 0.0 | 2.83 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.05 Other | | 0.1831 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 10 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 : 346846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346846 -11.905785 -11.905785 -46.905125 11.935425 -14.131221 -138.51958 -11.905785 0 346900 -11.906047 -11.906047 -1.5405488 -2.8962687 -0.7202635 -1.0051143 -11.906047 0 347000 -11.906051 -11.906051 -0.24423284 -0.2484108 -0.52316674 0.038879009 -11.906051 0 347100 -11.906051 -11.906051 0.05739282 0.2111048 -0.13361851 0.09469217 -11.906051 0 347200 -11.906051 -11.906051 -1.4693447e-05 -2.6805866e-05 0.00013368011 -0.00015095459 -11.906051 0 347300 -11.906051 -11.906051 -0.00020776759 0.00038379573 -0.00050848912 -0.00049860939 -11.906051 0 347305 -11.906051 -11.906051 0.0011434183 0.00039220668 0.0015571659 0.0014808822 -11.906051 0 Loop time of 1.10837 on 1 procs for 459 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 = -11.9057852964 -11.9060514803 -11.9060514803 Force two-norm initial, final = 0.067593 1.07072e-06 Force max component initial, final = 0.0622381 6.99508e-07 Final line search alpha, max atom move = 1 6.99508e-07 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88365 | 0.88365 | 0.88365 | 0.0 | 79.73 Neigh | 0.0072122 | 0.0072122 | 0.0072122 | 0.0 | 0.65 Comm | 0.071219 | 0.071219 | 0.071219 | 0.0 | 6.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.1455 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 6 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 : 347305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347305 -11.908035 -11.908035 -21.689189 6.2445697 -7.5928419 -63.719294 -11.908035 0 347400 -11.908089 -11.908089 0.048234058 0.0041406639 0.2417327 -0.10117119 -11.908089 0 347500 -11.908089 -11.908089 0.01213816 -0.029187733 -0.00017560787 0.065777822 -11.908089 0 347600 -11.908089 -11.908089 -0.0054086703 -0.0086829384 -0.0041556017 -0.003387471 -11.908089 0 347660 -11.908089 -11.908089 -8.6290767e-07 -2.2750623e-05 -2.3611545e-06 2.2523054e-05 -11.908089 0 Loop time of 0.599004 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.9080346334 -11.9080892042 -11.9080892042 Force two-norm initial, final = 0.031179 1.58326e-07 Force max component initial, final = 0.0286221 3.37079e-08 Final line search alpha, max atom move = 0.5 1.68539e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 3.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.06875 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347660 -11.907034 -11.907034 11.884653 0.60587232 1.5784255 33.469662 -11.907034 0 347700 -11.907048 -11.907048 -1.0901509 -1.1621545 -1.0045013 -1.1037969 -11.907048 0 347800 -11.907049 -11.907049 -0.0082129542 -0.033660284 0.006578362 0.0024430599 -11.907049 0 347900 -11.907049 -11.907049 -0.00038132068 -0.001772346 0.00052733741 0.00010104656 -11.907049 0 347918 -11.907049 -11.907049 0.00021442123 0.00021192502 0.00019440262 0.00023693607 -11.907049 0 Loop time of 0.440311 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9070344313 -11.907048566 -11.907048566 Force two-norm initial, final = 0.0162122 1.88149e-07 Force max component initial, final = 0.0150325 1.06416e-07 Final line search alpha, max atom move = 1 1.06416e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37205 | 0.37205 | 0.37205 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 3.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.08 Other | | 0.05045 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347918 -11.902983 -11.902983 43.635453 -7.950638 10.203052 128.65394 -11.902983 0 348000 -11.903185 -11.903185 3.8510658 5.054789 5.4265891 1.0718193 -11.903185 0 348100 -11.903186 -11.903186 0.039710295 0.34154801 -0.47031764 0.24790052 -11.903186 0 348200 -11.903186 -11.903186 -0.17099104 -0.17590701 -0.14259402 -0.19447209 -11.903186 0 348300 -11.903186 -11.903186 -0.001248861 -0.00035433739 -0.0018836432 -0.0015086024 -11.903186 0 348400 -11.903186 -11.903186 2.4431795e-06 3.0665983e-06 2.1542901e-06 2.1086501e-06 -11.903186 0 348492 -11.903186 -11.903186 3.2273988e-10 1.9130412e-10 -1.5963512e-09 2.3732667e-09 -11.903186 0 Loop time of 1.0691 on 1 procs for 574 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 = -11.9029828615 -11.9031859222 -11.9031859222 Force two-norm initial, final = 0.0626334 1.38692e-12 Force max component initial, final = 0.057787 1.06593e-12 Final line search alpha, max atom move = 1 1.06593e-12 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89281 | 0.89281 | 0.89281 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 3.48 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.1383 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348492 -11.896929 -11.896929 68.566576 -14.466509 17.047212 203.11903 -11.896929 0 348500 -11.897267 -11.897267 -41.481783 3.0940447 -119.08887 -8.4505258 -11.897267 0 348600 -11.897401 -11.897401 -0.33810063 -0.37781414 -0.17145131 -0.46503643 -11.897401 0 348700 -11.897401 -11.897401 -0.064299223 -0.035768803 -0.026193703 -0.13093516 -11.897401 0 348800 -11.897401 -11.897401 -0.043182698 -0.065198465 -0.010344219 -0.054005411 -11.897401 0 348900 -11.897401 -11.897401 -0.012662669 -0.030312959 0.0015948088 -0.0092698574 -11.897401 0 349000 -11.897401 -11.897401 0.0015128754 0.0042296507 -0.0022194157 0.0025283913 -11.897401 0 349100 -11.897401 -11.897401 0.00050463897 0.00057879077 0.00039754417 0.00053758198 -11.897401 0 349200 -11.897401 -11.897401 1.3233955e-05 1.3227291e-05 1.3293802e-05 1.3180771e-05 -11.897401 0 349300 -11.897401 -11.897401 5.6391621e-06 2.9097563e-06 3.2601028e-06 1.0747627e-05 -11.897401 0 349400 -11.897401 -11.897401 -1.2879879e-07 -1.8179675e-07 -2.1190344e-07 7.3038164e-09 -11.897401 0 349401 -11.897401 -11.897401 -8.2348957e-09 5.5529817e-09 2.1715732e-09 -3.2429242e-08 -11.897401 0 Loop time of 1.66731 on 1 procs for 909 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 = -11.8969292418 -11.8974011803 -11.8974011803 Force two-norm initial, final = 0.0987551 2.39164e-11 Force max component initial, final = 0.0912544 1.45682e-11 Final line search alpha, max atom move = 1 1.45682e-11 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077564 | 0.077564 | 0.077564 | 0.0 | 4.65 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.07 Other | | 0.2177 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 349401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349401 -11.890082 -11.890082 81.379385 -17.409465 20.009976 241.53764 -11.890082 0 349500 -11.890728 -11.890728 0.21062573 0.20142177 0.52193708 -0.091481675 -11.890728 0 349600 -11.890729 -11.890729 0.49105762 0.23030995 0.57774288 0.66512003 -11.890729 0 349700 -11.890729 -11.890729 0.054880446 -0.037674741 0.084306775 0.1180093 -11.890729 0 349800 -11.890729 -11.890729 0.0017320103 0.0024811566 -0.0011158188 0.0038306931 -11.890729 0 349900 -11.890729 -11.890729 0.0003275202 -0.00031765388 0.00073095833 0.00056925614 -11.890729 0 350000 -11.890729 -11.890729 0.0003282 0.00063720093 0.00079435453 -0.00044695547 -11.890729 0 350100 -11.890729 -11.890729 7.6556684e-05 0.00025690711 -0.0001107807 8.3543643e-05 -11.890729 0 350126 -11.890729 -11.890729 5.2010653e-07 1.9924617e-06 -1.1587335e-06 7.2659135e-07 -11.890729 0 Loop time of 1.2412 on 1 procs for 725 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 = -11.8900819988 -11.8907288481 -11.8907288481 Force two-norm initial, final = 0.117346 1.75264e-08 Force max component initial, final = 0.108552 4.06743e-09 Final line search alpha, max atom move = 0.5 2.03372e-09 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049084 | 0.049084 | 0.049084 | 0.0 | 3.95 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.1441 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 350126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350126 -11.883309 -11.883309 82.74392 -21.726794 20.925258 249.0333 -11.883309 0 350200 -11.883978 -11.883978 5.2166228 12.73108 -1.8570061 4.7757948 -11.883978 0 350300 -11.883983 -11.883983 0.039846091 -0.056314837 0.14028473 0.035568384 -11.883983 0 350400 -11.883983 -11.883983 0.033908067 0.064817096 -0.00051720139 0.037424307 -11.883983 0 350500 -11.883983 -11.883983 -0.00095524715 -0.00026258168 -0.0017015994 -0.00090156034 -11.883983 0 350600 -11.883983 -11.883983 0.00026358023 0.00029280734 0.0001010329 0.00039690044 -11.883983 0 350684 -11.883983 -11.883983 2.8857834e-05 -3.7712883e-05 9.6244231e-05 2.8042153e-05 -11.883983 0 Loop time of 0.944577 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8833085683 -11.8839832798 -11.8839832798 Force two-norm initial, final = 0.121031 6.45561e-08 Force max component initial, final = 0.111967 4.32881e-08 Final line search alpha, max atom move = 1 4.32881e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79161 | 0.79161 | 0.79161 | 0.0 | 83.81 Neigh | 0.0081544 | 0.0081544 | 0.0081544 | 0.0 | 0.86 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 3.95 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.1065 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 8 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 : 350684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350684 -11.877094 -11.877094 78.810881 -21.162315 18.996129 238.59883 -11.877094 0 350700 -11.877611 -11.877611 2.5173969 1.9700363 0.033607941 5.5485464 -11.877611 0 350800 -11.877698 -11.877698 -0.12986884 -3.8646063 -0.0050261746 3.480026 -11.877698 0 350900 -11.877698 -11.877698 -0.25470947 -0.41916215 -0.025466247 -0.31950001 -11.877698 0 351000 -11.877698 -11.877698 0.0082273893 0.023959563 0.0043846363 -0.0036620318 -11.877698 0 351100 -11.877698 -11.877698 0.0032677376 0.0056093086 0.0055537913 -0.0013598871 -11.877698 0 351161 -11.877698 -11.877698 -6.6969097e-05 -0.00017549951 3.2125138e-05 -5.7532922e-05 -11.877698 0 Loop time of 0.818774 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 = -11.8770938917 -11.8776980846 -11.8776980846 Force two-norm initial, final = 0.115666 3.07739e-07 Force max component initial, final = 0.107323 7.89814e-08 Final line search alpha, max atom move = 1 7.89814e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68703 | 0.68703 | 0.68703 | 0.0 | 83.91 Neigh | 0.0055239 | 0.0055239 | 0.0055239 | 0.0 | 0.67 Comm | 0.032101 | 0.032101 | 0.032101 | 0.0 | 3.92 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.09336 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 4 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 : 351161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351161 -11.871687 -11.871687 68.664107 -21.045446 16.63156 210.40621 -11.871687 0 351200 -11.872139 -11.872139 -3.2774208 -5.3957469 -0.99754995 -3.4389656 -11.872139 0 351300 -11.872163 -11.872163 0.5826229 0.49014637 0.70118143 0.5565409 -11.872163 0 351400 -11.872163 -11.872163 0.1983512 0.61909407 -0.38418186 0.36014139 -11.872163 0 351500 -11.872163 -11.872163 0.052089318 0.027796238 0.01526818 0.11320354 -11.872163 0 351600 -11.872163 -11.872163 -0.012438472 -0.042113642 -0.0044983356 0.0092965621 -11.872163 0 351700 -11.872163 -11.872163 9.4203528e-05 0.00016188351 -0.00046491323 0.0005856403 -11.872163 0 351800 -11.872163 -11.872163 4.6037474e-05 8.6404273e-06 4.8229666e-05 8.1242328e-05 -11.872163 0 351875 -11.872163 -11.872163 2.4178451e-07 1.9522891e-07 2.8150298e-07 2.4862163e-07 -11.872163 0 Loop time of 1.31845 on 1 procs for 714 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8716866518 -11.872163029 -11.872163029 Force two-norm initial, final = 0.102115 3.17424e-09 Force max component initial, final = 0.094682 6.81097e-10 Final line search alpha, max atom move = 0.5 3.40549e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 83.38 Neigh | 0.0059311 | 0.0059311 | 0.0059311 | 0.0 | 0.45 Comm | 0.049678 | 0.049678 | 0.049678 | 0.0 | 3.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1624 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 4 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 : 351875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351875 -11.867164 -11.867164 58.352881 -17.715078 13.999302 178.77442 -11.867164 0 351900 -11.867483 -11.867483 12.787735 10.553964 7.8676719 19.941569 -11.867483 0 352000 -11.867508 -11.867508 -0.20668953 -0.21143562 -0.24278544 -0.16584754 -11.867508 0 352100 -11.867508 -11.867508 0.064063674 0.06891319 0.018852667 0.10442517 -11.867508 0 352200 -11.867508 -11.867508 -0.0037845506 -0.0052229533 -0.0027263442 -0.0034043541 -11.867508 0 352300 -11.867508 -11.867508 5.7587986e-06 -0.00065767058 -0.00064746376 0.0013224107 -11.867508 0 352400 -11.867508 -11.867508 8.0835661e-07 1.4984374e-06 1.9628348e-06 -1.0362024e-06 -11.867508 0 352500 -11.867508 -11.867508 2.7421893e-09 2.2954445e-09 8.2167532e-10 5.109448e-09 -11.867508 0 352582 -11.867508 -11.867508 3.9391868e-10 3.693667e-10 3.5455436e-10 4.5783498e-10 -11.867508 0 Loop time of 1.27754 on 1 procs for 707 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 = -11.8671641883 -11.8675084185 -11.8675084185 Force two-norm initial, final = 0.0866459 4.13533e-13 Force max component initial, final = 0.0804788 2.06101e-13 Final line search alpha, max atom move = 1 2.06101e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046762 | 0.046762 | 0.046762 | 0.0 | 3.66 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1595 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352582 -11.863561 -11.863561 47.063304 -15.240076 11.059095 145.37089 -11.863561 0 352600 -11.863763 -11.863763 -9.1540398 -14.167218 -6.4812348 -6.8136666 -11.863763 0 352700 -11.863785 -11.863785 -1.0974575 -0.60763175 -0.54318991 -2.141551 -11.863785 0 352800 -11.863786 -11.863786 0.45426914 0.6548258 -0.15961353 0.86759515 -11.863786 0 352900 -11.863786 -11.863786 -0.065751492 -0.4329097 -0.29683201 0.53248724 -11.863786 0 353000 -11.863786 -11.863786 0.00028151625 -0.0015080537 0.0010486524 0.0013039501 -11.863786 0 353100 -11.863786 -11.863786 0.0011639523 0.00021465338 0.0016335484 0.0016436552 -11.863786 0 353200 -11.863786 -11.863786 -0.00046056227 -0.00043076106 -0.0006350319 -0.00031589384 -11.863786 0 353300 -11.863786 -11.863786 -0.00017271564 -0.0003588198 -0.00010879541 -5.0531705e-05 -11.863786 0 353376 -11.863786 -11.863786 -7.7424064e-06 1.143887e-06 -5.5236973e-05 3.0865867e-05 -11.863786 0 Loop time of 1.39711 on 1 procs for 794 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 = -11.8635606424 -11.8637857516 -11.8637857516 Force two-norm initial, final = 0.070322 3.05175e-08 Force max component initial, final = 0.0654637 2.48807e-08 Final line search alpha, max atom move = 1 2.48807e-08 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069032 | 0.069032 | 0.069032 | 0.0 | 4.94 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.06 Other | | 0.1585 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353376 -11.860875 -11.860875 33.93406 -12.75759 7.9020616 106.65771 -11.860875 0 353400 -11.86099 -11.86099 4.1515728 7.1562636 -7.8191028 13.117558 -11.86099 0 353500 -11.861 -11.861 0.37889305 -0.25260896 -0.0071246945 1.3964128 -11.861 0 353600 -11.861 -11.861 0.31765232 0.15581671 0.92673311 -0.12959287 -11.861 0 353700 -11.861 -11.861 0.2713468 0.23406008 0.10354859 0.47643173 -11.861 0 353800 -11.861001 -11.861001 0.0054801167 -0.12164641 -0.036898831 0.17498559 -11.861001 0 353900 -11.861001 -11.861001 3.2994041e-05 5.3590395e-05 0.00015872366 -0.00011333193 -11.861001 0 354000 -11.861001 -11.861001 -8.9003541e-07 -1.7576109e-06 -5.0918859e-07 -4.0330672e-07 -11.861001 0 354061 -11.861001 -11.861001 4.8362416e-09 4.038006e-09 3.3744175e-08 -2.3273456e-08 -11.861001 0 Loop time of 1.21216 on 1 procs for 685 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.86087462 -11.86100053 -11.86100053 Force two-norm initial, final = 0.0517323 5.45433e-11 Force max component initial, final = 0.0480437 1.52029e-11 Final line search alpha, max atom move = 0.5 7.60144e-12 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 3.69 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1323 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354061 -11.859091 -11.859091 22.705931 -8.9503471 5.5692772 71.498863 -11.859091 0 354100 -11.859146 -11.859146 -0.27126426 1.2339487 -2.0303678 -0.017373703 -11.859146 0 354200 -11.859147 -11.859147 0.82124815 1.0010981 0.74433423 0.71831208 -11.859147 0 354300 -11.859148 -11.859148 0.41645327 0.77639748 0.50769767 -0.034735352 -11.859148 0 354400 -11.859148 -11.859148 0.075268344 0.10786486 -0.0058091787 0.12374935 -11.859148 0 354500 -11.859148 -11.859148 -0.00037172788 -0.0042475224 0.00094983282 0.002182506 -11.859148 0 354600 -11.859148 -11.859148 0.00076646634 0.0011015286 -0.00052405816 0.0017219285 -11.859148 0 354700 -11.859148 -11.859148 9.1332072e-06 1.9505606e-05 -2.1571377e-05 2.9465393e-05 -11.859148 0 354800 -11.859148 -11.859148 1.419712e-05 3.5176266e-06 4.032285e-06 3.504145e-05 -11.859148 0 354900 -11.859148 -11.859148 7.5282538e-06 9.9692924e-06 9.8552405e-06 2.7602286e-06 -11.859148 0 355000 -11.859148 -11.859148 -1.7495856e-07 1.111266e-06 1.0512905e-06 -2.6874322e-06 -11.859148 0 355009 -11.859148 -11.859148 -5.7873396e-08 -1.0948726e-06 -1.0292672e-06 1.9505196e-06 -11.859148 0 Loop time of 1.62287 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8590913452 -11.8591477666 -11.8591477666 Force two-norm initial, final = 0.034651 1.18613e-09 Force max component initial, final = 0.0322133 8.7879e-10 Final line search alpha, max atom move = 1 8.7879e-10 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3659 | 1.3659 | 1.3659 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064159 | 0.064159 | 0.064159 | 0.0 | 3.95 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.07 Other | | 0.1913 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355009 -11.858201 -11.858201 11.769577 -3.1349451 2.6842735 35.759402 -11.858201 0 355100 -11.858215 -11.858215 -0.022107764 -0.072672132 -0.010549077 0.016897918 -11.858215 0 355200 -11.858215 -11.858215 -0.0022508453 -0.0015346405 -0.0026278979 -0.0025899976 -11.858215 0 355300 -11.858215 -11.858215 -0.00011112106 -0.00017686532 -3.4653615e-05 -0.00012184426 -11.858215 0 355364 -11.858215 -11.858215 2.7748972e-09 -7.6657128e-08 2.757187e-08 5.7409949e-08 -11.858215 0 Loop time of 0.600316 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8582008577 -11.8582152869 -11.8582152869 Force two-norm initial, final = 0.0172696 5.11157e-10 Force max component initial, final = 0.0161134 1.17101e-10 Final line search alpha, max atom move = 0.5 5.85504e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50547 | 0.50547 | 0.50547 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 3.97 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.07 Other | | 0.07051 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355364 -11.858195 -11.858195 0.07798121 -0.37272594 0.33986374 0.26680584 -11.858195 0 355400 -11.858195 -11.858195 0.00050659699 0.0037495263 -0.00072173993 -0.0015079954 -11.858195 0 355500 -11.858195 -11.858195 -3.5356883e-05 -0.00016212783 -0.00012237008 0.00017842725 -11.858195 0 355600 -11.858195 -11.858195 -3.4378045e-05 -1.5275866e-05 -3.8299732e-05 -4.9558537e-05 -11.858195 0 355700 -11.858195 -11.858195 -2.4418816e-06 7.7259843e-06 -2.5067435e-06 -1.2544885e-05 -11.858195 0 355719 -11.858195 -11.858195 2.7413894e-09 1.8877504e-07 -2.0005033e-07 1.9499458e-08 -11.858195 0 Loop time of 0.574213 on 1 procs for 355 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 = -11.8581946796 -11.8581946873 -11.8581946873 Force two-norm initial, final = 0.000301191 1.09102e-09 Force max component initial, final = 0.000167965 2.36975e-10 Final line search alpha, max atom move = 0.5 1.18488e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 3.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.06698 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355719 -11.859077 -11.859077 -10.059276 4.6669697 -2.3935009 -32.451297 -11.859077 0 355800 -11.859089 -11.859089 0.16795109 0.77708515 -0.39126842 0.11803655 -11.859089 0 355900 -11.859089 -11.859089 -8.9603913e-05 -0.010951104 0.071177107 -0.060494815 -11.859089 0 356000 -11.859089 -11.859089 0.0052816575 -0.007626623 0.0063278629 0.017143733 -11.859089 0 356100 -11.859089 -11.859089 2.1978418e-06 0.00076683976 -0.0010415868 0.00028134056 -11.859089 0 356200 -11.859089 -11.859089 1.4648823e-07 -3.0386224e-06 2.166062e-06 1.3120252e-06 -11.859089 0 356300 -11.859089 -11.859089 -1.2711767e-07 -2.2748591e-07 -9.4452378e-07 7.9065667e-07 -11.859089 0 356367 -11.859089 -11.859089 -1.503246e-09 7.515313e-09 -4.9362598e-09 -7.0887913e-09 -11.859089 0 Loop time of 1.11946 on 1 procs for 648 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 = -11.8590769058 -11.8590893562 -11.8590893562 Force two-norm initial, final = 0.0157734 5.2017e-12 Force max component initial, final = 0.0146239 3.38645e-12 Final line search alpha, max atom move = 1 3.38645e-12 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95056 | 0.95056 | 0.95056 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 3.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.1251 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 356367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356367 -11.860848 -11.860848 -20.759827 7.8836438 -4.8002067 -65.362919 -11.860848 0 356400 -11.860897 -11.860897 5.9375214 7.4142196 2.8997684 7.4985761 -11.860897 0 356500 -11.860899 -11.860899 0.36967411 -0.0066455838 -0.47804442 1.5937123 -11.860899 0 356600 -11.860899 -11.860899 0.040779478 -0.10764149 0.10093387 0.12904606 -11.860899 0 356700 -11.860899 -11.860899 0.0089941299 -0.053761688 0.05559539 0.025148688 -11.860899 0 356800 -11.860899 -11.860899 9.8144631e-05 -1.6419972e-06 0.00032458549 -2.8509602e-05 -11.860899 0 356900 -11.860899 -11.860899 3.6181648e-05 0.00015026673 -1.512895e-05 -2.6592841e-05 -11.860899 0 356953 -11.860899 -11.860899 -1.1865731e-06 7.3671021e-07 -4.3910438e-06 9.4614266e-08 -11.860899 0 Loop time of 0.957348 on 1 procs for 586 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 = -11.8608482297 -11.8608993811 -11.8608993811 Force two-norm initial, final = 0.0316706 2.16619e-09 Force max component initial, final = 0.0294532 1.9784e-09 Final line search alpha, max atom move = 1 1.9784e-09 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80667 | 0.80667 | 0.80667 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 3.96 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.08 Other | | 0.1118 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356953 -11.863521 -11.863521 -31.83924 10.324451 -7.907814 -97.934358 -11.863521 0 357000 -11.863634 -11.863634 1.4680958 -1.3849772 3.3633698 2.4258947 -11.863634 0 357100 -11.863637 -11.863637 0.051083769 0.99636588 -0.66694458 -0.17616999 -11.863637 0 357200 -11.863637 -11.863637 0.016452546 0.10052596 0.09302055 -0.14418887 -11.863637 0 357300 -11.863637 -11.863637 0.072217926 0.013983494 0.13521147 0.06745881 -11.863637 0 357393 -11.863637 -11.863637 2.0309896e-05 -0.0011277795 -0.00071290497 0.0019016142 -11.863637 0 Loop time of 0.77669 on 1 procs for 440 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 = -11.8635210351 -11.8636368419 -11.8636368419 Force two-norm initial, final = 0.0473732 1.35261e-06 Force max component initial, final = 0.0441242 8.56771e-07 Final line search alpha, max atom move = 1 8.56771e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65004 | 0.65004 | 0.65004 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.69 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.0973 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357393 -11.86711 -11.86711 -41.106962 13.271916 -9.3625681 -127.23023 -11.86711 0 357400 -11.867247 -11.867247 7.8295767 12.843579 -9.7095995 20.354751 -11.867247 0 357500 -11.867312 -11.867312 -0.5337789 -0.41721571 -0.4405058 -0.74361519 -11.867312 0 357600 -11.867312 -11.867312 -0.015854184 -0.13646737 -0.176432 0.26533682 -11.867312 0 357700 -11.867312 -11.867312 -0.0024548459 -0.023229256 -0.012424195 0.028288912 -11.867312 0 357800 -11.867312 -11.867312 -0.011564412 -0.0026263589 -0.0098985432 -0.022168333 -11.867312 0 357900 -11.867312 -11.867312 -0.00050066943 -0.0013099674 -0.00085891026 0.00066686939 -11.867312 0 357932 -11.867312 -11.867312 -4.4400835e-05 -0.00010826814 -1.8290634e-05 -6.6437367e-06 -11.867312 0 Loop time of 1.00057 on 1 procs for 539 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 = -11.8671097316 -11.8673124237 -11.8673124237 Force two-norm initial, final = 0.0615976 5.59894e-08 Force max component initial, final = 0.0573114 4.87547e-08 Final line search alpha, max atom move = 1 4.87547e-08 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83848 | 0.83848 | 0.83848 | 0.0 | 83.80 Neigh | 0.011409 | 0.011409 | 0.011409 | 0.0 | 1.14 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 3.78 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.112 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 10 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 : 357932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357932 -11.871615 -11.871615 -50.95225 15.021077 -12.113138 -155.76469 -11.871615 0 358000 -11.871923 -11.871923 0.80805995 1.2392053 -1.2097667 2.3947412 -11.871923 0 358100 -11.871924 -11.871924 0.10439404 0.15321496 0.029748975 0.13021819 -11.871924 0 358200 -11.871924 -11.871924 0.064897227 0.11668482 0.031662621 0.046344242 -11.871924 0 358300 -11.871924 -11.871924 0.005065297 0.0037274735 0.0041426184 0.0073257992 -11.871924 0 358400 -11.871924 -11.871924 -0.00026119736 -0.00087333553 -0.00041142211 0.00050116556 -11.871924 0 358500 -11.871924 -11.871924 -5.3160759e-05 8.4020502e-06 -2.1243159e-05 -0.00014664117 -11.871924 0 358600 -11.871924 -11.871924 1.6308961e-05 2.1017146e-05 2.073327e-05 7.1764676e-06 -11.871924 0 358639 -11.871924 -11.871924 -1.7663758e-08 4.6909774e-09 -2.4581557e-08 -3.3100696e-08 -11.871924 0 Loop time of 1.23339 on 1 procs for 707 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8716151983 -11.8719240023 -11.8719240023 Force two-norm initial, final = 0.0754116 5.71758e-09 Force max component initial, final = 0.0701455 1.1722e-09 Final line search alpha, max atom move = 0.5 5.861e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 84.22 Neigh | 0.00527 | 0.00527 | 0.00527 | 0.0 | 0.43 Comm | 0.0471 | 0.0471 | 0.0471 | 0.0 | 3.82 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1411 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 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 : 358639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358639 -11.876994 -11.876994 -58.986488 17.270189 -13.926483 -180.30317 -11.876994 0 358700 -11.877411 -11.877411 3.7289548 4.0712507 3.4102486 3.7053651 -11.877411 0 358800 -11.877417 -11.877417 -0.01644439 0.036025023 -0.030075723 -0.055282469 -11.877417 0 358900 -11.877417 -11.877417 -0.024720103 -0.039568479 0.013289279 -0.047881108 -11.877417 0 358994 -11.877417 -11.877417 -1.7109158e-06 -8.8418161e-05 -3.3618926e-05 0.00011690434 -11.877417 0 Loop time of 0.638908 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8769935773 -11.8774174181 -11.8774174181 Force two-norm initial, final = 0.0873637 3.73651e-07 Force max component initial, final = 0.0811687 7.40649e-08 Final line search alpha, max atom move = 0.5 3.70324e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52531 | 0.52531 | 0.52531 | 0.0 | 82.22 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 1.76 Comm | 0.029651 | 0.029651 | 0.029651 | 0.0 | 4.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.07209 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 8 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 : 358994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358994 -11.88313 -11.88313 -65.560425 17.955389 -14.966385 -199.67028 -11.88313 0 359000 -11.883484 -11.883484 -56.051181 -34.907137 -99.274885 -33.971521 -11.883484 0 359100 -11.883662 -11.883662 -0.44334628 -2.486139 4.6288797 -3.4727795 -11.883662 0 359200 -11.883662 -11.883662 0.18523267 0.086006268 0.21372087 0.25597089 -11.883662 0 359300 -11.883662 -11.883662 0.063255013 0.065476747 0.048710359 0.075577933 -11.883662 0 359400 -11.883662 -11.883662 -0.0041387601 0.0039565254 -0.019443379 0.003070573 -11.883662 0 359500 -11.883662 -11.883662 -0.00028363152 6.5733792e-05 -0.0010573594 0.00014073101 -11.883662 0 359600 -11.883662 -11.883662 -6.3791957e-06 -2.5654367e-06 -1.8562053e-05 1.9899028e-06 -11.883662 0 359613 -11.883662 -11.883662 1.072515e-07 5.794276e-07 -1.0355212e-06 7.778481e-07 -11.883662 0 Loop time of 1.05342 on 1 procs for 619 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 = -11.8831302147 -11.8836624495 -11.8836624495 Force two-norm initial, final = 0.0967688 1.39671e-09 Force max component initial, final = 0.0898529 4.65818e-10 Final line search alpha, max atom move = 1 4.65818e-10 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86655 | 0.86655 | 0.86655 | 0.0 | 82.26 Neigh | 0.013928 | 0.013928 | 0.013928 | 0.0 | 1.32 Comm | 0.041184 | 0.041184 | 0.041184 | 0.0 | 3.91 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.1308 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 359613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359613 -11.88979 -11.88979 -69.264571 17.509144 -16.572499 -208.73036 -11.88979 0 359700 -11.890382 -11.890382 -2.3644149 -5.3765945 -0.36174598 -1.3549044 -11.890382 0 359800 -11.890385 -11.890385 0.45470812 1.1904706 -0.29637741 0.47003122 -11.890385 0 359900 -11.890385 -11.890385 0.18032387 0.17733317 -0.083076822 0.44671527 -11.890385 0 360000 -11.890385 -11.890385 -0.00021213648 0.00010160166 0.012658855 -0.013396866 -11.890385 0 360036 -11.890385 -11.890385 0.000158375 -4.1491636e-06 0.00038791944 9.1354728e-05 -11.890385 0 Loop time of 0.830794 on 1 procs for 423 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8897898767 -11.89038541 -11.89038541 Force two-norm initial, final = 0.101306 4.4434e-07 Force max component initial, final = 0.09389 1.74427e-07 Final line search alpha, max atom move = 0.5 8.72135e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69212 | 0.69212 | 0.69212 | 0.0 | 83.31 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 2.91 Comm | 0.029879 | 0.029879 | 0.029879 | 0.0 | 3.60 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.08396 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 18 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 : 360036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360036 -11.896499 -11.896499 -68.683411 15.341435 -16.965555 -204.42611 -11.896499 0 360100 -11.897068 -11.897068 3.9014519 4.306867 6.3856617 1.0118271 -11.897068 0 360200 -11.897076 -11.897076 -0.85172319 0.64096211 -2.2444278 -0.95170387 -11.897076 0 360300 -11.897077 -11.897077 -0.35150093 0.039394456 -0.8737603 -0.22013695 -11.897077 0 360400 -11.897077 -11.897077 -0.14723511 -0.20794063 -0.10024876 -0.13351595 -11.897077 0 360500 -11.897077 -11.897077 -0.0055099073 -0.033844635 0.0037181805 0.013596733 -11.897077 0 360600 -11.897077 -11.897077 -0.0054710064 -0.0036755976 -0.010298578 -0.002438844 -11.897077 0 360700 -11.897077 -11.897077 -5.8559621e-05 -0.00010776905 6.3697686e-05 -0.0001316075 -11.897077 0 360742 -11.897077 -11.897077 1.8347143e-07 3.9143958e-06 -6.1753951e-06 2.8114135e-06 -11.897077 0 Loop time of 1.30486 on 1 procs for 706 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8964991082 -11.8970772551 -11.8970772551 Force two-norm initial, final = 0.0992674 1.78982e-08 Force max component initial, final = 0.0919137 2.94879e-09 Final line search alpha, max atom move = 0.5 1.4744e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 81.89 Neigh | 0.024973 | 0.024973 | 0.024973 | 0.0 | 1.91 Comm | 0.063062 | 0.063062 | 0.063062 | 0.0 | 4.83 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.07 Other | | 0.1472 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 19 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 : 360742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360742 -11.902489 -11.902489 -60.129237 11.919126 -14.493457 -177.81338 -11.902489 0 360800 -11.902921 -11.902921 2.3750516 2.6574114 1.9720601 2.4956832 -11.902921 0 360900 -11.902928 -11.902928 0.35687287 0.4904417 -0.87836863 1.4585455 -11.902928 0 361000 -11.902928 -11.902928 -0.066509513 -0.27633956 0.36241994 -0.28560893 -11.902928 0 361100 -11.902928 -11.902928 -0.18017913 -0.16581252 -0.13770051 -0.23702435 -11.902928 0 361200 -11.902928 -11.902928 -0.0010536036 0.00523735 -0.0026415353 -0.0057566255 -11.902928 0 361300 -11.902928 -11.902928 -6.6201081e-05 -0.00026691047 7.2273356e-05 -3.9661329e-06 -11.902928 0 361400 -11.902928 -11.902928 -3.8659716e-05 1.412791e-05 -9.8729604e-05 -3.1377455e-05 -11.902928 0 361448 -11.902928 -11.902928 -2.5260184e-09 -9.8840859e-10 -1.5150213e-07 1.4491249e-07 -11.902928 0 Loop time of 1.21019 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9024892998 -11.9029278548 -11.9029278548 Force two-norm initial, final = 0.0863752 1.2183e-09 Force max component initial, final = 0.0799147 2.44582e-10 Final line search alpha, max atom move = 0.5 1.22291e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9991 | 0.9991 | 0.9991 | 0.0 | 82.56 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 1.71 Comm | 0.048503 | 0.048503 | 0.048503 | 0.0 | 4.01 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.1407 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 15 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 : 361448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361448 -11.906706 -11.906706 -41.596606 6.6971026 -9.5800311 -121.90689 -11.906706 0 361500 -11.906904 -11.906904 -6.817772 -7.024495 -2.482979 -10.945842 -11.906904 0 361600 -11.906909 -11.906909 0.68864217 -0.21335419 -0.3251244 2.6044051 -11.906909 0 361700 -11.906909 -11.906909 0.64228656 1.0897174 0.43768106 0.39946121 -11.906909 0 361800 -11.906909 -11.906909 0.17909197 0.049298349 0.32614246 0.1618351 -11.906909 0 361900 -11.906909 -11.906909 -0.0098312679 -0.018087592 -0.010961351 -0.00044486036 -11.906909 0 362000 -11.906909 -11.906909 -0.00023707574 0.00017521216 -0.0015328419 0.00064640256 -11.906909 0 362100 -11.906909 -11.906909 6.1963496e-05 -9.4686093e-05 1.1469738e-05 0.00026910684 -11.906909 0 362200 -11.906909 -11.906909 5.1185837e-06 1.5036453e-05 1.9195789e-05 -1.8876491e-05 -11.906909 0 362300 -11.906909 -11.906909 3.4234442e-07 2.7223126e-06 -2.0717226e-06 3.764432e-07 -11.906909 0 362400 -11.906909 -11.906909 1.5002019e-07 1.4804516e-07 1.6311312e-07 1.3890229e-07 -11.906909 0 362500 -11.906909 -11.906909 4.6334439e-09 1.6916628e-09 3.8025933e-09 8.4060758e-09 -11.906909 0 362517 -11.906909 -11.906909 1.2056281e-08 1.5564608e-08 5.9693953e-09 1.4634839e-08 -11.906909 0 Loop time of 1.87197 on 1 procs for 1069 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 = -11.9067058661 -11.9069092965 -11.9069092965 Force two-norm initial, final = 0.0592401 1.00436e-11 Force max component initial, final = 0.0547694 6.99042e-12 Final line search alpha, max atom move = 1 6.99042e-12 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 84.44 Neigh | 0.0066359 | 0.0066359 | 0.0066359 | 0.0 | 0.35 Comm | 0.07146 | 0.07146 | 0.07146 | 0.0 | 3.82 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.08 Other | | 0.2114 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 362517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362517 -11.908083 -11.908083 -12.945065 0.53358511 -1.7778022 -37.590977 -11.908083 0 362600 -11.908102 -11.908102 0.012612294 -0.036377971 0.072207457 0.0020073946 -11.908102 0 362700 -11.908102 -11.908102 0.0042358847 0.013158256 0.020113333 -0.020563935 -11.908102 0 362800 -11.908102 -11.908102 0.00022533935 0.0016858232 -0.0013868814 0.00037707623 -11.908102 0 362856 -11.908102 -11.908102 0.00046637787 0.0014794794 0.0012458959 -0.0013262417 -11.908102 0 Loop time of 0.548989 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9080832232 -11.9081019776 -11.9081019776 Force two-norm initial, final = 0.0182344 1.19559e-06 Force max component initial, final = 0.0168847 6.64472e-07 Final line search alpha, max atom move = 1 6.64472e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46333 | 0.46333 | 0.46333 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 3.91 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.07 Other | | 0.06372 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362856 -11.906163 -11.906163 21.405673 -5.4287037 7.7787907 61.866932 -11.906163 0 362900 -11.906211 -11.906211 4.6664536 3.7318049 5.7015242 4.5660318 -11.906211 0 363000 -11.906211 -11.906211 -0.056417462 -0.46063925 0.55530091 -0.26391404 -11.906211 0 363100 -11.906211 -11.906211 -0.014874637 -0.030716543 -0.15886103 0.14495366 -11.906211 0 363200 -11.906211 -11.906211 -0.011401407 -0.012390929 -0.0085707468 -0.013242545 -11.906211 0 363264 -11.906211 -11.906211 0.002511177 -0.0038381158 0.0048853532 0.0064862937 -11.906211 0 Loop time of 0.701052 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9061633579 -11.9062113671 -11.9062113671 Force two-norm initial, final = 0.0302538 4.0631e-06 Force max component initial, final = 0.0277868 2.91316e-06 Final line search alpha, max atom move = 1 2.91316e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58877 | 0.58877 | 0.58877 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 4.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.0831 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363264 -11.901476 -11.901476 50.703802 -14.168029 15.839646 150.43979 -11.901476 0 363300 -11.901738 -11.901738 -2.5068722 -0.3021929 -5.4402009 -1.7782229 -11.901738 0 363400 -11.90175 -11.90175 -0.813641 -1.4398897 -0.48973723 -0.51129607 -11.90175 0 363500 -11.90175 -11.90175 -0.0057625349 -0.00477128 -0.0057932735 -0.0067230512 -11.90175 0 363600 -11.90175 -11.90175 -0.00012646488 0.00056081046 -0.00065342541 -0.00028677969 -11.90175 0 363700 -11.90175 -11.90175 5.6093625e-06 -5.1359806e-05 0.00023382341 -0.00016563552 -11.90175 0 363800 -11.90175 -11.90175 4.5905424e-05 0.00011721283 4.3349583e-05 -2.2846142e-05 -11.90175 0 363900 -11.90175 -11.90175 9.4896869e-06 7.0010925e-06 1.4379563e-05 7.0884054e-06 -11.90175 0 363907 -11.90175 -11.90175 4.1489259e-06 1.1968519e-05 1.1218708e-06 -6.4361146e-07 -11.90175 0 Loop time of 1.09954 on 1 procs for 643 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 = -11.9014763839 -11.9017496249 -11.9017496249 Force two-norm initial, final = 0.07354 5.77331e-09 Force max component initial, final = 0.0675756 5.37818e-09 Final line search alpha, max atom move = 1 5.37818e-09 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92614 | 0.92614 | 0.92614 | 0.0 | 84.23 Neigh | 0.0046349 | 0.0046349 | 0.0046349 | 0.0 | 0.42 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 3.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.1257 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 4 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 : 363907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363907 -11.895204 -11.895204 72.512538 -17.8208 20.845904 214.51251 -11.895204 0 364000 -11.89572 -11.89572 -1.115868 -6.3516072 0.17035658 2.8336467 -11.89572 0 364100 -11.895723 -11.895723 1.0093096 1.8335368 0.96084089 0.23355115 -11.895723 0 364200 -11.895723 -11.895723 -0.50566367 -0.87419199 -0.64814562 0.0053466155 -11.895723 0 364300 -11.895723 -11.895723 -0.014346003 -0.039757721 -0.020070241 0.016789953 -11.895723 0 364400 -11.895723 -11.895723 3.1546194e-05 -0.00030838367 3.3040161e-05 0.00036998209 -11.895723 0 364500 -11.895723 -11.895723 2.0971601e-05 3.4217741e-05 5.0581318e-06 2.363893e-05 -11.895723 0 364600 -11.895723 -11.895723 1.6621345e-06 1.7432582e-06 1.8443375e-06 1.3988078e-06 -11.895723 0 364615 -11.895723 -11.895723 -8.4615654e-08 -8.2795411e-08 -8.7238381e-08 -8.3813169e-08 -11.895723 0 Loop time of 1.20664 on 1 procs for 708 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 = -11.8952042717 -11.8957227839 -11.8957227839 Force two-norm initial, final = 0.104408 1.12416e-10 Force max component initial, final = 0.096381 3.92079e-11 Final line search alpha, max atom move = 0.5 1.9604e-11 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 83.03 Neigh | 0.004595 | 0.004595 | 0.004595 | 0.0 | 0.38 Comm | 0.048339 | 0.048339 | 0.048339 | 0.0 | 4.01 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.08 Other | | 0.1508 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 364615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364615 -11.888468 -11.888468 81.304628 -20.296215 23.250518 240.95958 -11.888468 0 364700 -11.889103 -11.889103 -1.4522811 0.91504434 -0.076208201 -5.1956793 -11.889103 0 364800 -11.889108 -11.889108 -0.15493399 -0.20450851 -0.69585009 0.43555663 -11.889108 0 364900 -11.889108 -11.889108 -0.13076012 0.3000703 -0.33336018 -0.35899049 -11.889108 0 365000 -11.889108 -11.889108 -0.0069118056 -0.009231982 -0.024574886 0.013071451 -11.889108 0 365031 -11.889108 -11.889108 0.0008813607 -0.00024694447 0.00023096473 0.0026600618 -11.889108 0 Loop time of 0.717426 on 1 procs for 416 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 = -11.8884684454 -11.88910768 -11.88910768 Force two-norm initial, final = 0.117234 2.2e-06 Force max component initial, final = 0.108303 1.19554e-06 Final line search alpha, max atom move = 1 1.19554e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58928 | 0.58928 | 0.58928 | 0.0 | 82.14 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 0.64 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 3.88 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.06 Other | | 0.09514 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 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 : 365031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365031 -11.885339 -11.885339 42.080904 9.5317153 -9.6104823 126.32148 -11.885339 0 365100 -11.885522 -11.885522 0.26235313 0.56387976 0.53240933 -0.30922971 -11.885522 0 365200 -11.885523 -11.885523 0.047541456 0.11182996 0.1938349 -0.16304049 -11.885523 0 365300 -11.885523 -11.885523 -0.0016312249 -0.0021105112 -0.0016576577 -0.0011255057 -11.885523 0 365400 -11.885523 -11.885523 5.7049821e-05 0.00011671889 6.4692466e-06 4.7961326e-05 -11.885523 0 365500 -11.885523 -11.885523 1.3215139e-06 4.590132e-07 1.8403552e-06 1.6651733e-06 -11.885523 0 365553 -11.885523 -11.885523 -5.3948915e-09 4.8573977e-09 -1.1210245e-08 -9.8318268e-09 -11.885523 0 Loop time of 1.03673 on 1 procs for 522 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 = -11.8853389924 -11.8855226014 -11.8855226014 Force two-norm initial, final = 0.0613045 8.41639e-12 Force max component initial, final = 0.056801 5.04207e-12 Final line search alpha, max atom move = 1 5.04207e-12 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86527 | 0.86527 | 0.86527 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 3.65 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.1327 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365553 -11.878223 -11.878223 82.094461 -21.169159 18.456537 248.99601 -11.878223 0 365600 -11.878871 -11.878871 -4.8721743 -6.3678332 -6.0157142 -2.2329755 -11.878871 0 365700 -11.87889 -11.87889 -0.18445463 0.091656448 -0.16890365 -0.47611668 -11.87889 0 365800 -11.87889 -11.87889 0.24095258 0.31530842 0.3284188 0.079130521 -11.87889 0 365900 -11.87889 -11.87889 0.046251612 0.037136094 0.052093334 0.049525408 -11.87889 0 365987 -11.87889 -11.87889 1.1984439e-05 3.5713129e-06 -4.6781303e-05 7.9163308e-05 -11.87889 0 Loop time of 0.751874 on 1 procs for 434 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8782233611 -11.8788904305 -11.8788904305 Force two-norm initial, final = 0.120801 2.54776e-07 Force max component initial, final = 0.111988 5.88081e-08 Final line search alpha, max atom move = 0.5 2.94041e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62596 | 0.62596 | 0.62596 | 0.0 | 83.25 Neigh | 0.010459 | 0.010459 | 0.010459 | 0.0 | 1.39 Comm | 0.029264 | 0.029264 | 0.029264 | 0.0 | 3.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.07 Other | | 0.08558 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 365987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365987 -11.872398 -11.872398 74.162967 -20.375314 16.139622 226.72459 -11.872398 0 366000 -11.872855 -11.872855 63.747581 67.041313 65.820529 58.380902 -11.872855 0 366100 -11.872947 -11.872947 0.72653092 0.59100751 0.68509975 0.9034855 -11.872947 0 366200 -11.872947 -11.872947 -0.081375157 -0.38622455 -0.17788613 0.31998521 -11.872947 0 366300 -11.872947 -11.872947 -0.026564688 -0.096397276 -0.14533037 0.16203358 -11.872947 0 366400 -11.872947 -11.872947 -0.017598756 -0.018579472 -0.010173781 -0.024043014 -11.872947 0 366500 -11.872947 -11.872947 0.035554215 0.054349868 0.036353275 0.015959502 -11.872947 0 366542 -11.872947 -11.872947 0.0018774782 0.0032761822 0.0036878777 -0.0013316252 -11.872947 0 Loop time of 1.1642 on 1 procs for 555 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.87239814 -11.8729474887 -11.8729474887 Force two-norm initial, final = 0.109888 2.55422e-06 Force max component initial, final = 0.102017 1.66e-06 Final line search alpha, max atom move = 1 1.66e-06 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98347 | 0.98347 | 0.98347 | 0.0 | 84.48 Neigh | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 0.26 Comm | 0.044373 | 0.044373 | 0.044373 | 0.0 | 3.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.1324 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 366542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366542 -11.867447 -11.867447 64.009347 -18.205425 13.985362 196.2481 -11.867447 0 366600 -11.867854 -11.867854 -0.191645 0.54047172 -1.2733291 0.15792233 -11.867854 0 366700 -11.867859 -11.867859 -0.21908566 -0.38059821 0.18605137 -0.46271014 -11.867859 0 366800 -11.867859 -11.867859 -0.1169526 -0.31331598 -0.23523617 0.19769434 -11.867859 0 366900 -11.867859 -11.867859 -0.047958715 0.0023183761 -0.037103015 -0.10909151 -11.867859 0 367000 -11.867859 -11.867859 -0.024704834 -0.03329838 -0.036977782 -0.0038383408 -11.867859 0 367100 -11.867859 -11.867859 0.0023305739 -0.0055852366 -0.0034665362 0.016043494 -11.867859 0 367200 -11.867859 -11.867859 0.0012521727 0.00097726133 0.0014313006 0.0013479563 -11.867859 0 367201 -11.867859 -11.867859 -1.2491647e-05 0.00034446148 0.00066693651 -0.0010488729 -11.867859 0 Loop time of 1.35231 on 1 procs for 659 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 = -11.8674471944 -11.8678592542 -11.8678592542 Force two-norm initial, final = 0.0950349 6.0089e-07 Force max component initial, final = 0.0883401 4.72138e-07 Final line search alpha, max atom move = 1 4.72138e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 81.58 Neigh | 0.0026901 | 0.0026901 | 0.0026901 | 0.0 | 0.20 Comm | 0.044757 | 0.044757 | 0.044757 | 0.0 | 3.31 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.2005 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 2 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 : 367201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367201 -11.863412 -11.863412 52.80634 -16.456636 11.527672 163.34799 -11.863412 0 367300 -11.863695 -11.863695 0.21644696 0.25674772 0.068776027 0.32381713 -11.863695 0 367400 -11.863695 -11.863695 0.14539952 -0.012649349 0.20694467 0.24190324 -11.863695 0 367500 -11.863695 -11.863695 -0.001170682 -0.0024179908 -0.0023619752 0.00126792 -11.863695 0 367509 -11.863695 -11.863695 -9.9417006e-05 -0.00019960734 0.00041051306 -0.00050915674 -11.863695 0 Loop time of 0.503834 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8634124102 -11.8636950253 -11.8636950253 Force two-norm initial, final = 0.0789806 5.6475e-07 Force max component initial, final = 0.0735573 2.29276e-07 Final line search alpha, max atom move = 1 2.29276e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42483 | 0.42483 | 0.42483 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 4.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.08 Other | | 0.05835 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 367509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367509 -11.8603 -11.8603 40.044449 -13.171174 8.4094658 124.89506 -11.8603 0 367600 -11.86047 -11.86047 -0.65754353 -1.2191164 -0.6735305 -0.079983719 -11.86047 0 367700 -11.86047 -11.86047 -0.012752605 -0.031657297 -0.010059627 0.0034591082 -11.86047 0 367800 -11.86047 -11.86047 -0.003565645 -0.0047501052 -0.00099429098 -0.0049525389 -11.86047 0 367900 -11.86047 -11.86047 0.00026568499 0.00033554886 0.00016111116 0.00030039495 -11.86047 0 368000 -11.86047 -11.86047 0.00020435559 0.00012854729 3.4366114e-05 0.00045015336 -11.86047 0 368100 -11.86047 -11.86047 3.6271442e-07 -2.7220556e-05 3.1006243e-05 -2.6975441e-06 -11.86047 0 368200 -11.86047 -11.86047 -5.9645651e-06 -1.9214921e-06 -9.1275602e-06 -6.8446429e-06 -11.86047 0 368215 -11.86047 -11.86047 -1.4831517e-08 9.9886843e-08 -6.8883698e-08 -7.5497696e-08 -11.86047 0 Loop time of 1.22566 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8602996489 -11.8604699681 -11.8604699681 Force two-norm initial, final = 0.0604542 1.416e-09 Force max component initial, final = 0.0562591 4.41538e-10 Final line search alpha, max atom move = 0.5 2.20769e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04863 | 0.04863 | 0.04863 | 0.0 | 3.97 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.08 Other | | 0.1423 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368215 -11.858088 -11.858088 27.659547 -11.161997 5.8797424 88.260896 -11.858088 0 368300 -11.858175 -11.858175 0.22329607 -0.5002729 0.42297612 0.747185 -11.858175 0 368400 -11.858175 -11.858175 0.033765068 0.14656121 0.040855613 -0.086121621 -11.858175 0 368500 -11.858175 -11.858175 0.00068229591 -0.002425582 0.0019784099 0.0024940599 -11.858175 0 368571 -11.858175 -11.858175 -3.6493648e-07 -1.0447406e-06 -1.7418998e-07 1.2412113e-07 -11.858175 0 Loop time of 1.16207 on 1 procs for 356 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8580882497 -11.8581747178 -11.8581747178 Force two-norm initial, final = 0.0428016 2.39189e-08 Force max component initial, final = 0.0397669 4.01932e-09 Final line search alpha, max atom move = 0.5 2.00966e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9475 | 0.9475 | 0.9475 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048634 | 0.048634 | 0.048634 | 0.0 | 4.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.04 Other | | 0.1654 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 368571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368571 -11.856768 -11.856768 17.903798 -4.4058314 4.0518536 54.065372 -11.856768 0 368600 -11.856798 -11.856798 -4.0904694 -6.298843 -6.6969736 0.72440859 -11.856798 0 368700 -11.8568 -11.8568 -0.011475482 0.042523464 -0.16656415 0.089614242 -11.8568 0 368800 -11.8568 -11.8568 0.051412657 0.041021534 0.011773835 0.1014426 -11.8568 0 368900 -11.8568 -11.8568 3.8821723e-05 0.00055580124 -0.0008779083 0.00043857223 -11.8568 0 369000 -11.8568 -11.8568 -4.022007e-06 -1.779758e-06 -7.0502408e-06 -3.2360221e-06 -11.8568 0 369100 -11.8568 -11.8568 -4.0991682e-07 -7.9677604e-07 -8.9375626e-08 -3.4359879e-07 -11.8568 0 369200 -11.8568 -11.8568 -1.8414543e-08 5.1336435e-09 -3.8882078e-08 -2.1495195e-08 -11.8568 0 369222 -11.8568 -11.8568 3.7194684e-09 5.8133112e-09 8.2900827e-09 -2.9449889e-09 -11.8568 0 Loop time of 1.51926 on 1 procs for 651 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8567682813 -11.8568002564 -11.8568002564 Force two-norm initial, final = 0.0260515 5.25136e-12 Force max component initial, final = 0.024364 3.73622e-12 Final line search alpha, max atom move = 1 3.73622e-12 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2665 | 1.2665 | 1.2665 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076973 | 0.076973 | 0.076973 | 0.0 | 5.07 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.1748 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369222 -11.856328 -11.856328 5.9111851 -1.4376152 1.2439942 17.927176 -11.856328 0 369300 -11.856331 -11.856331 -0.11978053 -0.24479459 -0.33153367 0.21698666 -11.856331 0 369400 -11.856331 -11.856331 0.19166101 0.14012467 0.098386523 0.33647184 -11.856331 0 369500 -11.856331 -11.856331 0.018816807 0.085640384 -0.0067034461 -0.022486517 -11.856331 0 369600 -11.856331 -11.856331 -0.019217978 -0.020734215 -0.021566248 -0.01535347 -11.856331 0 369700 -11.856331 -11.856331 -0.0087919642 -0.0086288707 -0.0095095709 -0.008237451 -11.856331 0 369800 -11.856331 -11.856331 -0.0037018684 -0.00040052331 -0.0038123264 -0.0068927554 -11.856331 0 369900 -11.856331 -11.856331 -0.0021541688 -0.00027349076 -0.00048757807 -0.0057014375 -11.856331 0 369935 -11.856331 -11.856331 -0.00022421044 -0.0003434697 -0.00011802203 -0.00021113959 -11.856331 0 Loop time of 1.25947 on 1 procs for 713 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8563275957 -11.8563312767 -11.8563312767 Force two-norm initial, final = 0.00865408 4.62209e-07 Force max component initial, final = 0.00807959 1.54804e-07 Final line search alpha, max atom move = 0.5 7.74022e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065958 | 0.065958 | 0.065958 | 0.0 | 5.24 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.1275 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369935 -11.856766 -11.856766 -5.154686 1.9287655 -0.83826486 -16.554559 -11.856766 0 370000 -11.856769 -11.856769 -0.018770965 -0.038449888 0.065858208 -0.083721214 -11.856769 0 370100 -11.856769 -11.856769 -0.0036835587 -0.012014566 -0.0025625062 0.0035263958 -11.856769 0 370200 -11.856769 -11.856769 -0.0001592847 -2.3809657e-05 -0.0005173106 6.3266161e-05 -11.856769 0 370240 -11.856769 -11.856769 -1.1209551e-05 6.6502693e-07 2.0647313e-05 -5.4940991e-05 -11.856769 0 Loop time of 0.54103 on 1 procs for 305 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 = -11.8567661836 -11.8567692306 -11.8567692306 Force two-norm initial, final = 0.00797956 3.98517e-08 Force max component initial, final = 0.00746125 2.47623e-08 Final line search alpha, max atom move = 1 2.47623e-08 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46589 | 0.46589 | 0.46589 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019435 | 0.019435 | 0.019435 | 0.0 | 3.59 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.08 Other | | 0.05521 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 370240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370240 -11.858085 -11.858085 -15.720257 5.3828321 -3.2870767 -49.256525 -11.858085 0 370300 -11.858112 -11.858112 -0.45545815 1.3944634 -1.5903866 -1.1704513 -11.858112 0 370400 -11.858113 -11.858113 0.49655902 0.67472224 0.29014187 0.52481294 -11.858113 0 370500 -11.858113 -11.858113 -0.24207347 -0.43264898 -0.067632598 -0.22593883 -11.858113 0 370600 -11.858113 -11.858113 0.016779768 -0.025318366 -0.031666745 0.10732441 -11.858113 0 370700 -11.858113 -11.858113 -0.0063010189 -0.0042217288 -0.0062199657 -0.0084613623 -11.858113 0 370800 -11.858113 -11.858113 -0.0015853189 -0.00062241092 -0.0026301397 -0.0015034062 -11.858113 0 370900 -11.858113 -11.858113 -2.6497542e-05 -9.7372008e-06 -6.0210442e-05 -9.5449838e-06 -11.858113 0 370953 -11.858113 -11.858113 -3.182749e-08 7.8379251e-07 1.3376793e-06 -2.2169543e-06 -11.858113 0 Loop time of 1.18968 on 1 procs for 713 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8580845887 -11.8581132714 -11.8581132714 Force two-norm initial, final = 0.0238203 2.57667e-09 Force max component initial, final = 0.0221995 9.99163e-10 Final line search alpha, max atom move = 0.5 4.99581e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043634 | 0.043634 | 0.043634 | 0.0 | 3.67 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.1205 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 370953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370953 -11.86029 -11.86029 -25.814145 9.3382097 -5.4463815 -81.334263 -11.86029 0 371000 -11.860368 -11.860368 1.8090737 2.5753283 1.2463175 1.6055754 -11.860368 0 371100 -11.86037 -11.86037 -0.058857517 -0.17411284 -0.046079423 0.043619711 -11.86037 0 371200 -11.86037 -11.86037 -0.0018031055 -0.0025077454 0.00072859086 -0.0036301619 -11.86037 0 371300 -11.86037 -11.86037 -3.8111683e-05 1.8027868e-05 -9.2891272e-05 -3.9471646e-05 -11.86037 0 371309 -11.86037 -11.86037 0.00039529772 0.0006873601 2.3067909e-05 0.00047546515 -11.86037 0 Loop time of 0.551707 on 1 procs for 356 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 = -11.8602903602 -11.8603702121 -11.8603702121 Force two-norm initial, final = 0.0393664 3.78042e-07 Force max component initial, final = 0.0366528 3.09696e-07 Final line search alpha, max atom move = 1 3.09696e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4705 | 0.4705 | 0.4705 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 3.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.05954 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371309 -11.863399 -11.863399 -36.722928 11.306221 -8.151419 -113.32359 -11.863399 0 371400 -11.863554 -11.863554 -2.0017145 -2.9831297 -2.703073 -0.31894098 -11.863554 0 371500 -11.863555 -11.863555 -0.45100864 -0.26160859 0.27195671 -1.363374 -11.863555 0 371600 -11.863555 -11.863555 -0.066395051 -0.32900648 0.047668635 0.082152688 -11.863555 0 371700 -11.863555 -11.863555 0.017131305 0.026129676 -0.00019987857 0.025464118 -11.863555 0 371800 -11.863555 -11.863555 0.0083550259 0.0039768211 0.0044442735 0.016643983 -11.863555 0 371900 -11.863555 -11.863555 0.0037600904 -0.0054166195 0.010732052 0.0059648387 -11.863555 0 371977 -11.863555 -11.863555 -0.0011310171 3.5399667e-05 -0.0017850803 -0.0016433707 -11.863555 0 Loop time of 2.14741 on 1 procs for 668 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 = -11.8633988238 -11.8635554491 -11.8635554491 Force two-norm initial, final = 0.0547622 1.4277e-06 Force max component initial, final = 0.0510599 8.04121e-07 Final line search alpha, max atom move = 1 8.04121e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 85.63 Neigh | 0.01177 | 0.01177 | 0.01177 | 0.0 | 0.55 Comm | 0.070087 | 0.070087 | 0.070087 | 0.0 | 3.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.2258 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 10 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 : 371977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371977 -11.867427 -11.867427 -45.810908 14.173746 -9.6967015 -141.90977 -11.867427 0 372000 -11.867655 -11.867655 -2.6531173 -0.49103394 -4.6485832 -2.8197347 -11.867655 0 372100 -11.867681 -11.867681 0.039883276 0.35560179 -0.44377772 0.20782576 -11.867681 0 372200 -11.867681 -11.867681 0.057227912 -0.11544587 0.12875747 0.15837214 -11.867681 0 372300 -11.867681 -11.867681 -0.015863085 -0.16839423 0.10218307 0.018621915 -11.867681 0 372400 -11.867681 -11.867681 0.00023009628 0.0024531896 0.0011324816 -0.0028953824 -11.867681 0 372500 -11.867681 -11.867681 0.00011080643 0.00013908383 0.00017505392 1.8281544e-05 -11.867681 0 372600 -11.867681 -11.867681 -5.0720793e-07 -9.3968173e-06 5.5264134e-07 7.3225522e-06 -11.867681 0 372700 -11.867681 -11.867681 1.4842976e-08 -6.0295658e-08 -3.9516837e-08 1.4434142e-07 -11.867681 0 372800 -11.867681 -11.867681 -2.8245731e-09 -9.1505591e-09 -1.5602366e-08 1.6279206e-08 -11.867681 0 372900 -11.867681 -11.867681 4.7936697e-09 3.8941811e-09 3.2351071e-09 7.2517209e-09 -11.867681 0 372919 -11.867681 -11.867681 -3.5829711e-09 -3.2009814e-09 -2.0190624e-09 -5.5288694e-09 -11.867681 0 Loop time of 1.77079 on 1 procs for 942 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 = -11.8674269905 -11.8676813457 -11.8676813457 Force two-norm initial, final = 0.0686555 3.03893e-12 Force max component initial, final = 0.0639242 2.49054e-12 Final line search alpha, max atom move = 1 2.49054e-12 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 83.16 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 0.62 Comm | 0.076932 | 0.076932 | 0.076932 | 0.0 | 4.34 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.07 Other | | 0.2085 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 8 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 : 372919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372919 -11.872366 -11.872366 -55.380863 15.266736 -11.989072 -169.42025 -11.872366 0 373000 -11.872733 -11.872733 6.1261199 13.848041 7.2949445 -2.7646254 -11.872733 0 373100 -11.872735 -11.872735 0.26008357 0.022060438 0.15025001 0.60794027 -11.872735 0 373200 -11.872735 -11.872735 0.17103676 0.052672521 0.20896407 0.25147369 -11.872735 0 373300 -11.872735 -11.872735 0.00053368415 0.0032780733 -0.002583269 0.00090624809 -11.872735 0 373400 -11.872735 -11.872735 -0.00094588334 -0.0016020793 0.0028011658 -0.0040367365 -11.872735 0 373500 -11.872735 -11.872735 0.0018424234 0.0027958099 0.0019928858 0.00073857466 -11.872735 0 373600 -11.872735 -11.872735 0.00042450113 0.00037329814 -0.0004154101 0.0013156154 -11.872735 0 373614 -11.872735 -11.872735 -0.00012309108 0.00019688507 -0.00144224 0.00087608169 -11.872735 0 Loop time of 1.36936 on 1 procs for 695 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8723663529 -11.8727350021 -11.8727350021 Force two-norm initial, final = 0.0819509 8.14176e-07 Force max component initial, final = 0.0762929 6.49255e-07 Final line search alpha, max atom move = 1 6.49255e-07 Iterations, force evaluations = 695 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 83.52 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 0.82 Comm | 0.063123 | 0.063123 | 0.063123 | 0.0 | 4.61 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.07 Other | | 0.1501 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 10 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 : 373614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373614 -11.878155 -11.878155 -62.96149 16.888383 -13.438325 -192.33453 -11.878155 0 373700 -11.878632 -11.878632 -5.1285999 -11.334853 5.9845553 -10.035502 -11.878632 0 373800 -11.878642 -11.878642 0.47767064 2.0536746 -0.89163495 0.27097224 -11.878642 0 373900 -11.878642 -11.878642 0.54334358 0.65642221 -0.0053429359 0.97895146 -11.878642 0 374000 -11.878642 -11.878642 0.071996766 -0.011776534 0.21308519 0.014681639 -11.878642 0 374100 -11.878642 -11.878642 0.01919949 0.012691396 0.02296792 0.021939153 -11.878642 0 374200 -11.878642 -11.878642 0.01424527 0.0045058979 -0.011983815 0.050213726 -11.878642 0 374300 -11.878642 -11.878642 0.0048387728 0.0021202511 0.0080722929 0.0043237745 -11.878642 0 374400 -11.878642 -11.878642 -0.00097262225 -0.0030807473 0.00028468958 -0.00012180908 -11.878642 0 374500 -11.878642 -11.878642 -3.6139296e-05 0.00010407776 -7.1823425e-06 -0.0002053133 -11.878642 0 374600 -11.878642 -11.878642 1.5411173e-05 2.5124819e-05 2.3628199e-06 1.874588e-05 -11.878642 0 374700 -11.878642 -11.878642 -4.997218e-07 -2.1484392e-06 1.8925809e-06 -1.2433071e-06 -11.878642 0 374800 -11.878642 -11.878642 -1.7335448e-07 3.461493e-08 -6.0492815e-07 5.0249777e-08 -11.878642 0 374900 -11.878642 -11.878642 3.8443932e-09 2.3533892e-09 3.1648472e-09 6.0149433e-09 -11.878642 0 374973 -11.878642 -11.878642 2.0410483e-10 2.7839063e-10 6.1369836e-10 -2.797745e-10 -11.878642 0 Loop time of 3.13949 on 1 procs for 1359 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 = -11.8781554042 -11.8786420659 -11.8786420659 Force two-norm initial, final = 0.0931043 4.57375e-13 Force max component initial, final = 0.08658 2.76159e-13 Final line search alpha, max atom move = 1 2.76159e-13 Iterations, force evaluations = 1359 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6549 | 2.6549 | 2.6549 | 0.0 | 84.57 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.66 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 4.99 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.06 Other | | 0.3048 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 16 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 : 374973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374973 -11.884649 -11.884649 -69.415252 16.484534 -14.520101 -210.21019 -11.884649 0 375000 -11.885191 -11.885191 -4.1767473 1.1624837 -6.7209448 -6.9717809 -11.885191 0 375100 -11.885239 -11.885239 0.21753047 -0.53047563 1.2584082 -0.07534114 -11.885239 0 375200 -11.885239 -11.885239 -0.021467631 -0.028163416 -0.19566018 0.1594207 -11.885239 0 375300 -11.885239 -11.885239 -0.00071764161 -0.0026628681 0.0029168978 -0.0024069545 -11.885239 0 375400 -11.885239 -11.885239 -2.3448524e-05 2.1061994e-05 -4.8656167e-05 -4.2751399e-05 -11.885239 0 375500 -11.885239 -11.885239 -9.3577137e-07 -2.636041e-06 1.1690316e-06 -1.3403047e-06 -11.885239 0 375571 -11.885239 -11.885239 2.6798644e-07 5.2997174e-07 -2.1944311e-08 2.9593188e-07 -11.885239 0 Loop time of 1.54447 on 1 procs for 598 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8846493091 -11.8852393741 -11.8852393741 Force two-norm initial, final = 0.101709 2.7422e-10 Force max component initial, final = 0.094588 2.3834e-10 Final line search alpha, max atom move = 1 2.3834e-10 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 84.75 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 1.65 Comm | 0.056019 | 0.056019 | 0.056019 | 0.0 | 3.63 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.153 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 17 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 : 375571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375571 -11.891549 -11.891549 -70.939494 15.39943 -14.042677 -214.17523 -11.891549 0 375600 -11.892126 -11.892126 8.4766171 4.0572923 11.155979 10.21658 -11.892126 0 375700 -11.89218 -11.89218 0.88983842 1.3119101 0.6549028 0.70270234 -11.89218 0 375800 -11.89218 -11.89218 0.020889246 0.059217874 0.024176232 -0.020726368 -11.89218 0 375900 -11.89218 -11.89218 -0.0023326639 -0.0019130739 -0.0041240017 -0.00096091599 -11.89218 0 376000 -11.89218 -11.89218 -1.8806663e-07 -1.4278292e-06 -2.4816877e-06 3.345317e-06 -11.89218 0 376100 -11.89218 -11.89218 -6.8403505e-08 -1.1610145e-07 -5.0273449e-08 -3.8835617e-08 -11.89218 0 376200 -11.89218 -11.89218 -9.0182347e-09 5.0617861e-09 -8.1621457e-08 4.9504967e-08 -11.89218 0 376202 -11.89218 -11.89218 -8.0405636e-09 -8.8191658e-09 -2.6686333e-09 -1.2633892e-08 -11.89218 0 Loop time of 1.35143 on 1 procs for 631 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 = -11.8915494923 -11.8921798047 -11.8921798047 Force two-norm initial, final = 0.103785 1.2311e-11 Force max component initial, final = 0.0963289 5.68265e-12 Final line search alpha, max atom move = 1 5.68265e-12 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 81.69 Neigh | 0.02533 | 0.02533 | 0.02533 | 0.0 | 1.87 Comm | 0.069117 | 0.069117 | 0.069117 | 0.0 | 5.11 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1519 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 22 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 : 376202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376202 -11.898288 -11.898288 -68.013532 12.606595 -14.247913 -202.39928 -11.898288 0 376300 -11.898858 -11.898858 -2.7057804 -1.593359 -5.5546381 -0.96934428 -11.898858 0 376400 -11.898859 -11.898859 -0.2121288 -0.15330062 -0.37348248 -0.1096033 -11.898859 0 376500 -11.898859 -11.898859 -0.040715259 -0.07318944 0.025918544 -0.074874881 -11.898859 0 376582 -11.898859 -11.898859 -3.8957305e-05 0.001497086 -0.0014558726 -0.00015808538 -11.898859 0 Loop time of 0.752865 on 1 procs for 380 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8982880039 -11.8988588743 -11.8988588743 Force two-norm initial, final = 0.0981924 2.31136e-06 Force max component initial, final = 0.0909922 6.72673e-07 Final line search alpha, max atom move = 0.5 3.36336e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 83.52 Neigh | 0.019393 | 0.019393 | 0.019393 | 0.0 | 2.58 Comm | 0.027314 | 0.027314 | 0.027314 | 0.0 | 3.63 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.07666 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 15 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 : 376582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376582 -11.903983 -11.903983 -57.909626 6.5159296 -10.967281 -169.27753 -11.903983 0 376600 -11.904318 -11.904318 4.2789276 1.2919661 -3.7345071 15.279324 -11.904318 0 376700 -11.904373 -11.904373 -0.1862013 -0.29459597 -0.068562058 -0.19544587 -11.904373 0 376800 -11.904373 -11.904373 -0.003652581 -0.0015882393 0.0069511376 -0.016320641 -11.904373 0 376900 -11.904373 -11.904373 -4.4407071e-05 -3.2986815e-05 -4.4956415e-05 -5.5277984e-05 -11.904373 0 376909 -11.904373 -11.904373 0.00015176515 0.00046045582 6.3464476e-05 -6.8624835e-05 -11.904373 0 Loop time of 0.54201 on 1 procs for 327 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 = -11.9039834333 -11.9043731339 -11.9043731339 Force two-norm initial, final = 0.0819419 2.11572e-07 Force max component initial, final = 0.0760706 2.06827e-07 Final line search alpha, max atom move = 1 2.06827e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43809 | 0.43809 | 0.43809 | 0.0 | 80.83 Neigh | 0.012202 | 0.012202 | 0.012202 | 0.0 | 2.25 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 3.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.07 Other | | 0.07004 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 10 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 : 376909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376909 -11.907533 -11.907533 -34.839574 1.2888149 -4.4121426 -101.3954 -11.907533 0 377000 -11.907672 -11.907672 -0.2515328 1.046612 -0.271276 -1.5299344 -11.907672 0 377100 -11.907672 -11.907672 -0.047431815 -0.12547198 0.051193032 -0.0680165 -11.907672 0 377200 -11.907672 -11.907672 0.0033527449 -0.0016120095 -0.0007977852 0.012468029 -11.907672 0 377264 -11.907672 -11.907672 4.6685243e-06 1.4846414e-05 -3.7527074e-05 3.6686233e-05 -11.907672 0 Loop time of 1.10131 on 1 procs for 355 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.907532739 -11.9076724711 -11.9076724711 Force two-norm initial, final = 0.0491383 4.9144e-07 Force max component initial, final = 0.0455504 1.03435e-07 Final line search alpha, max atom move = 0.5 5.17177e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85536 | 0.85536 | 0.85536 | 0.0 | 77.67 Neigh | 0.034973 | 0.034973 | 0.034973 | 0.0 | 3.18 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 3.57 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.1711 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 8 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 : 377264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377264 -11.907995 -11.907995 -3.3234009 -4.7300602 4.6275422 -9.8676848 -11.907995 0 377300 -11.907996 -11.907996 0.065568306 0.13988009 0.1154795 -0.058654668 -11.907996 0 377400 -11.907996 -11.907996 -0.0012166555 -0.0019037151 -0.0036242803 0.0018780289 -11.907996 0 377411 -11.907996 -11.907996 -0.0043975569 -0.0075133698 -0.0014626791 -0.004216622 -11.907996 0 Loop time of 0.265576 on 1 procs for 147 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 = -11.9079949834 -11.9079963273 -11.9079963273 Force two-norm initial, final = 0.00564737 4.02323e-06 Force max component initial, final = 0.00443207 3.37461e-06 Final line search alpha, max atom move = 1 3.37461e-06 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22422 | 0.22422 | 0.22422 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 3.82 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.09 Other | | 0.0309 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377411 -11.905225 -11.905225 29.297769 -13.096584 13.54766 87.442231 -11.905225 0 377500 -11.905319 -11.905319 3.6214083 4.0173026 4.38609 2.4608324 -11.905319 0 377600 -11.905321 -11.905321 0.97758392 2.1662297 -0.14000062 0.90652267 -11.905321 0 377700 -11.905321 -11.905321 0.32062576 0.40076141 0.56036679 0.0007490877 -11.905321 0 377800 -11.905321 -11.905321 0.05241117 0.024889015 0.13019513 0.0021493679 -11.905321 0 377900 -11.905321 -11.905321 -0.017053877 -0.013738983 -0.031226773 -0.0061958735 -11.905321 0 378000 -11.905321 -11.905321 0.0026429728 0.0028594782 0.0036830159 0.0013864243 -11.905321 0 378100 -11.905321 -11.905321 -0.0019191216 -0.0024950932 -0.0019189301 -0.0013433416 -11.905321 0 378200 -11.905321 -11.905321 -5.8757963e-06 7.3432512e-07 -4.7787992e-05 2.9426278e-05 -11.905321 0 378300 -11.905321 -11.905321 -7.6198827e-06 -9.838565e-06 -5.7698452e-06 -7.2512379e-06 -11.905321 0 378325 -11.905321 -11.905321 1.2516088e-05 1.2342657e-05 1.3935125e-05 1.1270482e-05 -11.905321 0 Loop time of 1.59286 on 1 procs for 914 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 = -11.9052245053 -11.9053214852 -11.9053214852 Force two-norm initial, final = 0.0432452 1.05146e-08 Force max component initial, final = 0.039274 6.25948e-09 Final line search alpha, max atom move = 1 6.25948e-09 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060203 | 0.060203 | 0.060203 | 0.0 | 3.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.07 Other | | 0.1762 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378325 -11.900047 -11.900047 56.428029 -19.654439 20.703696 168.23483 -11.900047 0 378400 -11.900384 -11.900384 0.4715359 -2.5011021 1.4293666 2.4863432 -11.900384 0 378500 -11.900386 -11.900386 -0.010856027 0.014613009 0.01561678 -0.062797871 -11.900386 0 378600 -11.900386 -11.900386 -0.0086525716 -0.012455345 -0.0071077685 -0.0063946018 -11.900386 0 378680 -11.900386 -11.900386 -5.2263261e-06 -2.4806227e-06 0.0003801361 -0.00039333446 -11.900386 0 Loop time of 0.67556 on 1 procs for 355 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9000472303 -11.9003857418 -11.9003857418 Force two-norm initial, final = 0.0825391 8.89448e-07 Force max component initial, final = 0.0755728 1.76677e-07 Final line search alpha, max atom move = 0.5 8.83386e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57436 | 0.57436 | 0.57436 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 3.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.07521 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 378680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378680 -11.893681 -11.893681 74.628632 -20.754791 24.917192 219.72349 -11.893681 0 378700 -11.894162 -11.894162 -2.9811117 0.47180636 -10.190921 0.77577976 -11.894162 0 378800 -11.894225 -11.894225 -1.0540432 -2.06858 -0.76842907 -0.32512053 -11.894225 0 378900 -11.894225 -11.894225 -0.25123643 -0.41268763 -0.3247205 -0.016301161 -11.894225 0 379000 -11.894225 -11.894225 -0.21950704 -0.19830327 -0.23159935 -0.22861851 -11.894225 0 379100 -11.894225 -11.894225 -0.00234863 0.0019983278 -0.0043889672 -0.0046552506 -11.894225 0 379200 -11.894225 -11.894225 -2.221233e-05 -2.1348987e-05 -4.8524816e-05 3.2368128e-06 -11.894225 0 379300 -11.894225 -11.894225 -1.1725138e-07 -1.2889174e-07 4.8795111e-09 -2.277419e-07 -11.894225 0 379376 -11.894225 -11.894225 -2.0544279e-09 -1.1528517e-09 -1.8708963e-09 -3.1395357e-09 -11.894225 0 Loop time of 1.33461 on 1 procs for 696 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 = -11.8936805986 -11.8942247896 -11.8942247896 Force two-norm initial, final = 0.107232 3.17181e-12 Force max component initial, final = 0.0987304 1.41062e-12 Final line search alpha, max atom move = 1 1.41062e-12 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 84.08 Neigh | 0.0060394 | 0.0060394 | 0.0060394 | 0.0 | 0.45 Comm | 0.0458 | 0.0458 | 0.0458 | 0.0 | 3.43 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.07 Other | | 0.1596 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 5 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 : 379376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379376 -11.887128 -11.887128 78.488506 -24.838612 24.703438 235.60069 -11.887128 0 379400 -11.887681 -11.887681 6.8938465 5.6357879 4.6961556 10.349596 -11.887681 0 379500 -11.887741 -11.887741 0.46849237 1.0694963 1.3027337 -0.96675285 -11.887741 0 379600 -11.887741 -11.887741 -0.0058747083 0.070616702 -0.11979882 0.031557988 -11.887741 0 379700 -11.887741 -11.887741 -0.00042308149 -0.010007575 0.00057814079 0.0081601894 -11.887741 0 379731 -11.887741 -11.887741 -4.168481e-06 -2.5470124e-05 9.4723739e-06 3.492307e-06 -11.887741 0 Loop time of 0.635585 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8871281628 -11.8877413493 -11.8877413493 Force two-norm initial, final = 0.114938 2.2913e-07 Force max component initial, final = 0.105905 6.34245e-08 Final line search alpha, max atom move = 0.5 3.17122e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53826 | 0.53826 | 0.53826 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 3.42 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.07509 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379731 -11.880986 -11.880986 76.435863 -23.746285 22.966128 230.08775 -11.880986 0 379800 -11.881556 -11.881556 -0.78009236 0.8097267 -3.6680314 0.51802758 -11.881556 0 379900 -11.881559 -11.881559 0.56009879 1.4398107 1.4979889 -1.2575032 -11.881559 0 380000 -11.881559 -11.881559 0.1075511 0.032890581 0.21941769 0.070345043 -11.881559 0 380100 -11.881559 -11.881559 2.7510135e-05 0.0065093229 -0.0100068 0.0035800072 -11.881559 0 380200 -11.881559 -11.881559 -0.00059185408 -0.000245547 -0.00088183237 -0.00064818286 -11.881559 0 380300 -11.881559 -11.881559 4.3690214e-06 1.9769793e-05 5.099312e-05 -5.7655849e-05 -11.881559 0 380400 -11.881559 -11.881559 9.387224e-07 5.2699209e-07 1.7773718e-06 5.1180332e-07 -11.881559 0 380475 -11.881559 -11.881559 -3.6313931e-09 -1.6914207e-08 -2.9108299e-08 3.5128326e-08 -11.881559 0 Loop time of 2.11891 on 1 procs for 744 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8809856738 -11.8815591342 -11.8815591342 Force two-norm initial, final = 0.111971 2.25206e-11 Force max component initial, final = 0.103469 1.57963e-11 Final line search alpha, max atom move = 1 1.57963e-11 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7716 | 1.7716 | 1.7716 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091891 | 0.091891 | 0.091891 | 0.0 | 4.34 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.05 Other | | 0.2542 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380475 -11.875577 -11.875577 68.148025 -22.567184 20.107689 206.90357 -11.875577 0 380500 -11.876008 -11.876008 3.0423874 16.241665 3.0080559 -10.122558 -11.876008 0 380600 -11.87604 -11.87604 -0.36050589 -0.73312045 0.76752024 -1.1159175 -11.87604 0 380700 -11.876041 -11.876041 -0.1207233 -0.28130375 0.19747273 -0.27833889 -11.876041 0 380800 -11.876041 -11.876041 -0.024549093 0.1187269 -0.0022756603 -0.19009852 -11.876041 0 380900 -11.876041 -11.876041 -0.029848503 -0.061888495 -0.025913043 -0.0017439691 -11.876041 0 381000 -11.876041 -11.876041 0.00078594944 0.023805196 0.0014430689 -0.022890417 -11.876041 0 381100 -11.876041 -11.876041 0.0024421299 0.00017078102 0.0015334706 0.005622138 -11.876041 0 381181 -11.876041 -11.876041 -7.2410492e-07 -2.0900362e-05 2.4657562e-05 -5.9295148e-06 -11.876041 0 Loop time of 1.41017 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8755767858 -11.8760410469 -11.8760410469 Force two-norm initial, final = 0.10068 1.62716e-07 Force max component initial, final = 0.0930812 3.25521e-08 Final line search alpha, max atom move = 0.5 1.62761e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 85.65 Neigh | 0.0077517 | 0.0077517 | 0.0077517 | 0.0 | 0.55 Comm | 0.046651 | 0.046651 | 0.046651 | 0.0 | 3.31 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.1468 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 7 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 : 381181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381181 -11.871022 -11.871022 58.028779 -19.449628 16.601039 176.93493 -11.871022 0 381200 -11.871324 -11.871324 -5.0343501 -4.730885 -5.7019458 -4.6702195 -11.871324 0 381300 -11.871361 -11.871361 -0.94189249 -1.6273531 -0.71016527 -0.48815912 -11.871361 0 381400 -11.871361 -11.871361 -0.028202822 -0.144367 -0.13040799 0.19016652 -11.871361 0 381500 -11.871362 -11.871362 0.078481385 0.070191315 0.0026798319 0.16257301 -11.871362 0 381600 -11.871362 -11.871362 -0.00054261828 -0.0018398223 -0.0014264742 0.0016384417 -11.871362 0 381700 -11.871362 -11.871362 0.0015355905 0.0007745051 0.0010064751 0.0028257914 -11.871362 0 381800 -11.871362 -11.871362 0.00016925457 0.00027026429 0.00031055165 -7.3052223e-05 -11.871362 0 381887 -11.871362 -11.871362 -4.1876539e-08 4.3654771e-06 -4.2192177e-06 -2.7188907e-07 -11.871362 0 Loop time of 1.1413 on 1 procs for 706 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.871021588 -11.8713615186 -11.8713615186 Force two-norm initial, final = 0.0859901 1.46981e-08 Force max component initial, final = 0.079629 2.59924e-09 Final line search alpha, max atom move = 0.5 1.29962e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97412 | 0.97412 | 0.97412 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043292 | 0.043292 | 0.043292 | 0.0 | 3.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1229 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381887 -11.867378 -11.867378 46.569003 -16.013122 13.225311 142.49482 -11.867378 0 381900 -11.867567 -11.867567 -7.057445 -15.76122 -4.232097 -1.179018 -11.867567 0 382000 -11.867599 -11.867599 -1.668552 2.2632359 -3.3178444 -3.9510476 -11.867599 0 382100 -11.8676 -11.8676 0.36487888 -0.31874085 0.82571751 0.58765998 -11.8676 0 382200 -11.8676 -11.8676 -0.13313748 0.0049349637 -0.25018442 -0.15416298 -11.8676 0 382300 -11.8676 -11.8676 -0.024225082 0.021170311 -0.11030531 0.016459749 -11.8676 0 382400 -11.8676 -11.8676 -1.5604004e-05 -0.00010400192 -0.00010459137 0.00016178128 -11.8676 0 382412 -11.8676 -11.8676 5.9204211e-06 1.1887348e-05 4.5439643e-07 5.4195188e-06 -11.8676 0 Loop time of 0.816034 on 1 procs for 525 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 = -11.8673778069 -11.8676003223 -11.8676003223 Force two-norm initial, final = 0.069221 1.67455e-08 Force max component initial, final = 0.0641506 5.35329e-09 Final line search alpha, max atom move = 1 5.35329e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69396 | 0.69396 | 0.69396 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 3.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.08974 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382412 -11.864652 -11.864652 35.443317 -12.512032 9.9742275 108.86776 -11.864652 0 382500 -11.86478 -11.86478 -0.91440716 -0.92991952 -1.8683655 0.055063499 -11.86478 0 382600 -11.86478 -11.86478 0.31130756 0.66280119 0.1665435 0.10457798 -11.86478 0 382700 -11.86478 -11.86478 -0.070808404 -0.077953348 -0.14640839 0.011936525 -11.86478 0 382800 -11.86478 -11.86478 0.0014621944 0.002667698 -0.018349119 0.020068004 -11.86478 0 382900 -11.86478 -11.86478 -0.00020260301 -0.005079643 -1.5268068e-05 0.0044871021 -11.86478 0 383000 -11.86478 -11.86478 -0.00024618217 -0.00040406538 -0.0030363102 0.0027018291 -11.86478 0 383100 -11.86478 -11.86478 -7.5443469e-06 -6.3009171e-05 -1.202914e-05 5.240527e-05 -11.86478 0 383118 -11.86478 -11.86478 -1.333239e-08 7.6220862e-08 -1.7600858e-07 5.9790551e-08 -11.86478 0 Loop time of 1.2828 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8646522262 -11.8647798644 -11.8647798644 Force two-norm initial, final = 0.0527452 5.33707e-09 Force max component initial, final = 0.0490252 1.12407e-09 Final line search alpha, max atom move = 0.5 5.62035e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044811 | 0.044811 | 0.044811 | 0.0 | 3.49 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.1475 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383118 -11.862848 -11.862848 22.849676 -9.3798781 6.623332 71.305573 -11.862848 0 383200 -11.862904 -11.862904 -0.065547016 -0.17225738 -0.42203213 0.39764846 -11.862904 0 383300 -11.862904 -11.862904 4.6114236e-05 0.00030015314 -0.00072486797 0.00056305754 -11.862904 0 383400 -11.862904 -11.862904 8.2991235e-05 0.0005610338 -0.00013610157 -0.00017595853 -11.862904 0 383473 -11.862904 -11.862904 -1.1102961e-09 -4.5741356e-07 5.8193718e-07 -1.2785451e-07 -11.862904 0 Loop time of 0.525654 on 1 procs for 355 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 = -11.8628477674 -11.8629042336 -11.8629042336 Force two-norm initial, final = 0.0346401 2.22644e-09 Force max component initial, final = 0.0321171 4.15209e-10 Final line search alpha, max atom move = 0.5 2.07605e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44903 | 0.44903 | 0.44903 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.81 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.08 Other | | 0.0561 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383473 -11.861949 -11.861949 11.801829 -3.3237043 3.1963856 35.532805 -11.861949 0 383500 -11.861963 -11.861963 0.164153 -0.37612117 0.96004274 -0.091462558 -11.861963 0 383600 -11.861964 -11.861964 -0.03825461 -0.031811605 -0.063661092 -0.019291133 -11.861964 0 383700 -11.861964 -11.861964 -0.0029494544 -0.0011441115 -0.0040149864 -0.0036892653 -11.861964 0 383800 -11.861964 -11.861964 0.00034986411 -0.00087952653 0.0015128954 0.00041622347 -11.861964 0 383900 -11.861964 -11.861964 7.2291789e-05 -1.0074004e-05 -7.96939e-05 0.00030664327 -11.861964 0 384000 -11.861964 -11.861964 -7.5023765e-08 9.8619916e-07 -5.1406633e-07 -6.9720412e-07 -11.861964 0 384100 -11.861964 -11.861964 -2.8658927e-08 -1.2608129e-07 3.0188956e-08 9.9155558e-09 -11.861964 0 384124 -11.861964 -11.861964 -1.3336171e-08 -9.9472305e-08 8.9807566e-08 -3.0343774e-08 -11.861964 0 Loop time of 1.00423 on 1 procs for 651 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 = -11.8619491929 -11.8619635237 -11.8619635237 Force two-norm initial, final = 0.0171966 6.20539e-11 Force max component initial, final = 0.0160067 4.48136e-11 Final line search alpha, max atom move = 1 4.48136e-11 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8524 | 0.8524 | 0.8524 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039313 | 0.039313 | 0.039313 | 0.0 | 3.91 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.1115 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384124 -11.861953 -11.861953 -0.030982056 -0.34295175 0.32120493 -0.071199356 -11.861953 0 384200 -11.861953 -11.861953 8.1305926e-05 -1.3098916e-05 -5.7050361e-05 0.00031406705 -11.861953 0 384300 -11.861953 -11.861953 0.00015696293 0.00029313228 0.00021400429 -3.6247784e-05 -11.861953 0 384302 -11.861953 -11.861953 -0.00012800491 -0.00019182045 -0.00017290204 -1.9292246e-05 -11.861953 0 Loop time of 0.498843 on 1 procs for 178 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 = -11.8619527387 -11.8619527419 -11.8619527419 Force two-norm initial, final = 0.000237535 1.29328e-07 Force max component initial, final = 0.000154504 8.64173e-08 Final line search alpha, max atom move = 1 8.64173e-08 Iterations, force evaluations = 178 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40746 | 0.40746 | 0.40746 | 0.0 | 81.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011759 | 0.011759 | 0.011759 | 0.0 | 2.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.05 Other | | 0.0793 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384302 -11.86286 -11.86286 -10.295444 4.9308606 -2.9102745 -32.906918 -11.86286 0 384400 -11.862873 -11.862873 0.0032296809 -0.0041508528 -0.017761976 0.031601871 -11.862873 0 384500 -11.862873 -11.862873 0.0051317366 0.0063899843 0.0044919188 0.0045133067 -11.862873 0 384563 -11.862873 -11.862873 -7.4063978e-05 -0.00068528448 0.00035434658 0.00010874597 -11.862873 0 Loop time of 0.780623 on 1 procs for 261 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8628598676 -11.8628727369 -11.8628727369 Force two-norm initial, final = 0.016032 5.6072e-07 Force max component initial, final = 0.0148249 3.08705e-07 Final line search alpha, max atom move = 1 3.08705e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60597 | 0.60597 | 0.60597 | 0.0 | 77.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043603 | 0.043603 | 0.043603 | 0.0 | 5.59 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.05 Other | | 0.1306 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384563 -11.864674 -11.864674 -21.759863 8.0907588 -6.5397096 -66.830639 -11.864674 0 384600 -11.864725 -11.864725 1.1212549 -0.97328299 5.5793073 -1.2422596 -11.864725 0 384700 -11.864727 -11.864727 -0.030241493 0.030874207 -0.095127651 -0.026471035 -11.864727 0 384800 -11.864727 -11.864727 -0.0010870334 0.0021132122 -0.006904338 0.0015300257 -11.864727 0 384900 -11.864727 -11.864727 0.00014637223 6.8581521e-05 0.00023698591 0.00013354926 -11.864727 0 384918 -11.864727 -11.864727 4.0333183e-08 8.8956822e-07 -5.2287556e-08 -7.1628112e-07 -11.864727 0 Loop time of 0.660955 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8646739681 -11.8647267613 -11.8647267613 Force two-norm initial, final = 0.0324117 2.09307e-08 Force max component initial, final = 0.0301059 5.27297e-09 Final line search alpha, max atom move = 0.5 2.63648e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5539 | 0.5539 | 0.5539 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 3.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.08005 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 384918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384918 -11.867402 -11.867402 -31.620626 11.300614 -8.6989047 -97.463588 -11.867402 0 385000 -11.867519 -11.867519 -2.4961726 1.5646597 -2.6452181 -6.4079595 -11.867519 0 385100 -11.86752 -11.86752 0.2234089 -0.102856 0.50040034 0.27268236 -11.86752 0 385200 -11.86752 -11.86752 -0.019726764 -0.071144632 -0.055839195 0.067803534 -11.86752 0 385300 -11.86752 -11.86752 -0.0034693432 -0.006105334 -0.0040662254 -0.00023647013 -11.86752 0 385400 -11.86752 -11.86752 -0.00037027379 -0.00093326585 0.00068282666 -0.00086038217 -11.86752 0 385500 -11.86752 -11.86752 4.6745098e-06 1.2267184e-06 1.0959468e-05 1.8373428e-06 -11.86752 0 385600 -11.86752 -11.86752 4.5984987e-07 5.3195538e-07 1.0054008e-07 7.4705415e-07 -11.86752 0 385617 -11.86752 -11.86752 4.7471485e-08 4.6602231e-08 3.4258842e-08 6.1553382e-08 -11.86752 0 Loop time of 1.37333 on 1 procs for 699 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 = -11.8674023478 -11.8675197685 -11.8675197685 Force two-norm initial, final = 0.0472962 4.46858e-11 Force max component initial, final = 0.0438993 2.77249e-11 Final line search alpha, max atom move = 1 2.77249e-11 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 82.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 3.75 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.184 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385617 -11.87105 -11.87105 -41.715272 13.921451 -11.612296 -127.45497 -11.87105 0 385700 -11.871253 -11.871253 0.44118646 1.6866028 -1.2511374 0.88809391 -11.871253 0 385800 -11.871254 -11.871254 0.080467654 0.12322831 0.048686739 0.069487916 -11.871254 0 385900 -11.871254 -11.871254 -0.00021122172 -0.00069875124 0.00012844216 -6.3356086e-05 -11.871254 0 386000 -11.871254 -11.871254 1.6078013e-06 3.4288472e-06 7.0471758e-07 6.8983908e-07 -11.871254 0 386100 -11.871254 -11.871254 5.699945e-08 -4.5279332e-08 1.9559193e-07 2.0685746e-08 -11.871254 0 386182 -11.871254 -11.871254 6.8989713e-10 7.9450832e-10 7.2544984e-10 5.4973322e-10 -11.871254 0 Loop time of 1.08143 on 1 procs for 565 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 = -11.8710498151 -11.8712536317 -11.8712536317 Force two-norm initial, final = 0.0618461 1.06695e-12 Force max component initial, final = 0.0573959 3.57675e-13 Final line search alpha, max atom move = 1 3.57675e-13 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8944 | 0.8944 | 0.8944 | 0.0 | 82.71 Neigh | 0.0074871 | 0.0074871 | 0.0074871 | 0.0 | 0.69 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 3.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.07 Other | | 0.1373 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 6 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 : 386182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386182 -11.875603 -11.875603 -50.500825 17.371424 -14.084234 -154.78966 -11.875603 0 386200 -11.875873 -11.875873 3.453772 2.3064597 3.3193749 4.7354814 -11.875873 0 386300 -11.87591 -11.87591 -0.082552372 0.33798784 -0.19215838 -0.39348659 -11.87591 0 386400 -11.87591 -11.87591 0.085954523 -0.12230413 0.12954031 0.25062739 -11.87591 0 386500 -11.87591 -11.87591 -0.0042753848 0.014190824 -0.032635365 0.0056183865 -11.87591 0 386600 -11.87591 -11.87591 0.00096236939 -0.00032391681 0.00012130259 0.0030897224 -11.87591 0 386700 -11.87591 -11.87591 0.00012367025 0.00038880958 0.00011902473 -0.00013682356 -11.87591 0 386738 -11.87591 -11.87591 4.4517175e-05 1.7845219e-05 4.7541939e-05 6.8164368e-05 -11.87591 0 Loop time of 1.12314 on 1 procs for 556 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 = -11.8756031036 -11.8759104447 -11.8759104447 Force two-norm initial, final = 0.0751764 3.84301e-08 Force max component initial, final = 0.0696863 3.06881e-08 Final line search alpha, max atom move = 1 3.06881e-08 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94638 | 0.94638 | 0.94638 | 0.0 | 84.26 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 0.99 Comm | 0.041308 | 0.041308 | 0.041308 | 0.0 | 3.68 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.07 Other | | 0.1233 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 8 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 : 386738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386738 -11.880993 -11.880993 -58.07288 19.203781 -16.176113 -177.24631 -11.880993 0 386800 -11.881403 -11.881403 1.2154937 -0.070348003 3.1678097 0.54901936 -11.881403 0 386900 -11.881407 -11.881407 0.21489419 0.40104285 0.10744998 0.13618975 -11.881407 0 387000 -11.881407 -11.881407 0.013946464 0.0090352365 0.029863734 0.0029404204 -11.881407 0 387100 -11.881407 -11.881407 -0.00050906182 -0.0004030608 -0.00087884885 -0.00024527579 -11.881407 0 387200 -11.881407 -11.881407 4.1170936e-05 4.175726e-05 4.2159809e-05 3.959574e-05 -11.881407 0 387300 -11.881407 -11.881407 2.5317154e-07 -1.2356788e-07 2.3947397e-08 8.5913511e-07 -11.881407 0 387400 -11.881407 -11.881407 -4.7726178e-08 -3.8797823e-08 -3.6679415e-08 -6.7701296e-08 -11.881407 0 387463 -11.881407 -11.881407 8.4418241e-10 4.8817964e-10 4.1269495e-10 1.6316726e-09 -11.881407 0 Loop time of 2.44835 on 1 procs for 725 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8809926135 -11.881407256 -11.881407256 Force two-norm initial, final = 0.0861683 7.46576e-12 Force max component initial, final = 0.07977 1.3346e-12 Final line search alpha, max atom move = 0.5 6.67299e-13 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9942 | 1.9942 | 1.9942 | 0.0 | 81.45 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.81 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 5.35 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.3023 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 6 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 : 387463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387463 -11.887063 -11.887063 -64.415431 20.129463 -17.658335 -195.71742 -11.887063 0 387500 -11.887546 -11.887546 -6.3239131 -10.394816 -13.678482 5.1015588 -11.887546 0 387600 -11.887571 -11.887571 0.21029756 1.1060282 0.31146155 -0.78659711 -11.887571 0 387700 -11.887571 -11.887571 0.14292208 -0.061015639 0.26062588 0.22915599 -11.887571 0 387800 -11.887571 -11.887571 0.022369468 0.0327399 -0.0007990311 0.035167534 -11.887571 0 387900 -11.887571 -11.887571 0.0017529776 -0.0045061446 0.0028830173 0.00688206 -11.887571 0 388000 -11.887571 -11.887571 0.00014043644 2.807173e-05 0.00017830177 0.00021493581 -11.887571 0 388100 -11.887571 -11.887571 3.5384129e-06 5.4095992e-06 9.6382126e-07 4.2418183e-06 -11.887571 0 388200 -11.887571 -11.887571 1.6133314e-07 -3.1551755e-07 -7.6839764e-08 8.7635675e-07 -11.887571 0 388300 -11.887571 -11.887571 6.982838e-09 3.0262882e-09 1.0620797e-08 7.3014294e-09 -11.887571 0 388386 -11.887571 -11.887571 4.0969259e-10 1.8475354e-09 4.6502745e-10 -1.0834851e-09 -11.887571 0 Loop time of 2.42898 on 1 procs for 923 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.887062665 -11.8875710797 -11.8875710797 Force two-norm initial, final = 0.0950643 1.12173e-12 Force max component initial, final = 0.0880499 8.30755e-13 Final line search alpha, max atom move = 1 8.30755e-13 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9483 | 1.9483 | 1.9483 | 0.0 | 80.21 Neigh | 0.025329 | 0.025329 | 0.025329 | 0.0 | 1.04 Comm | 0.096755 | 0.096755 | 0.096755 | 0.0 | 3.98 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.05 Other | | 0.3572 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 13 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 : 388386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388386 -11.893502 -11.893502 -67.615187 19.389153 -20.957202 -201.27751 -11.893502 0 388400 -11.893965 -11.893965 8.7884004 -54.400026 18.127651 62.637576 -11.893965 0 388500 -11.894051 -11.894051 -1.6038365 -2.2815909 -1.2795658 -1.2503527 -11.894051 0 388600 -11.894051 -11.894051 -0.14612751 -0.13391624 -0.14831577 -0.15615052 -11.894051 0 388700 -11.894051 -11.894051 0.00033685723 0.014929215 -0.0053560191 -0.0085626246 -11.894051 0 388741 -11.894051 -11.894051 -9.5078754e-06 -2.3231138e-05 -8.4572403e-07 -4.446764e-06 -11.894051 0 Loop time of 0.541913 on 1 procs for 355 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 = -11.8935023115 -11.8940514714 -11.8940514714 Force two-norm initial, final = 0.0979369 3.12529e-07 Force max component initial, final = 0.0905146 6.96671e-08 Final line search alpha, max atom move = 0.5 3.48335e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44344 | 0.44344 | 0.44344 | 0.0 | 81.83 Neigh | 0.017467 | 0.017467 | 0.017467 | 0.0 | 3.22 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 4.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.05806 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 16 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 : 388741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388741 -11.899744 -11.899744 -64.14614 18.275567 -21.766205 -188.94778 -11.899744 0 388800 -11.900225 -11.900225 -7.9541464 -14.547365 0.12627781 -9.4413525 -11.900225 0 388900 -11.900235 -11.900235 -0.55803126 -0.16203181 -0.64417514 -0.86788682 -11.900235 0 389000 -11.900236 -11.900236 0.094489696 0.010180448 0.2310564 0.042232236 -11.900236 0 389100 -11.900236 -11.900236 -8.1305308e-05 0.00081621559 0.0011100507 -0.0021701822 -11.900236 0 389200 -11.900236 -11.900236 -0.0020911652 -0.0037133113 -0.0041146158 0.0015544316 -11.900236 0 389300 -11.900236 -11.900236 -0.0010361458 -0.0010371036 -0.00098713304 -0.0010842008 -11.900236 0 389400 -11.900236 -11.900236 -0.00021303682 3.5468405e-07 2.3674584e-05 -0.00066313972 -11.900236 0 389460 -11.900236 -11.900236 8.6210201e-08 1.0489013e-06 1.42543e-06 -2.2157007e-06 -11.900236 0 Loop time of 1.16061 on 1 procs for 719 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8997435177 -11.9002355783 -11.9002355783 Force two-norm initial, final = 0.0921766 2.03199e-08 Force max component initial, final = 0.0849348 4.5986e-09 Final line search alpha, max atom move = 0.5 2.2993e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97338 | 0.97338 | 0.97338 | 0.0 | 83.87 Neigh | 0.012996 | 0.012996 | 0.012996 | 0.0 | 1.12 Comm | 0.045479 | 0.045479 | 0.045479 | 0.0 | 3.92 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.1277 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 11 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 : 389460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389460 -11.904904 -11.904904 -52.137937 15.589169 -18.612039 -153.39094 -11.904904 0 389500 -11.905212 -11.905212 -4.9235568 -13.169262 4.2924233 -5.8938321 -11.905212 0 389600 -11.905225 -11.905225 -1.5865307 -2.5279708 -0.73363003 -1.4979913 -11.905225 0 389700 -11.905225 -11.905225 -0.016400926 0.15738782 -0.10789971 -0.098690895 -11.905225 0 389800 -11.905225 -11.905225 0.00078382593 0.01319634 -0.0021214816 -0.0087233804 -11.905225 0 389815 -11.905225 -11.905225 -1.6246713e-05 -0.00060905592 -0.00043839811 0.00099871389 -11.905225 0 Loop time of 0.562138 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.904904481 -11.9052252213 -11.9052252213 Force two-norm initial, final = 0.0749264 1.08237e-06 Force max component initial, final = 0.0689254 4.48797e-07 Final line search alpha, max atom move = 0.5 2.24399e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46872 | 0.46872 | 0.46872 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 3.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.07154 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389815 -11.907884 -11.907884 -28.58384 12.052973 -12.754698 -85.049796 -11.907884 0 389900 -11.907983 -11.907983 0.10275877 0.11903711 -0.18854619 0.37778539 -11.907983 0 390000 -11.907983 -11.907983 -0.0042846175 0.04748471 0.049328445 -0.10966701 -11.907983 0 390100 -11.907983 -11.907983 -0.00010366379 -0.00082072045 1.7827765e-05 0.00049190131 -11.907983 0 390119 -11.907983 -11.907983 0.00015673282 0.00029294761 0.00085489262 -0.00067764176 -11.907983 0 Loop time of 0.511119 on 1 procs for 304 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 = -11.9078840669 -11.9079831284 -11.9079831284 Force two-norm initial, final = 0.0419667 5.66678e-07 Force max component initial, final = 0.0382053 3.83988e-07 Final line search alpha, max atom move = 1 3.83988e-07 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4354 | 0.4354 | 0.4354 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 3.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.07 Other | | 0.05608 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390119 -11.907754 -11.907754 2.5805862 5.7640212 -4.7364522 6.7141895 -11.907754 0 390200 -11.907754 -11.907754 0.00035917561 0.005351946 0.0060563136 -0.010330733 -11.907754 0 390300 -11.907754 -11.907754 3.4937776e-05 0.0007412973 -0.00019980827 -0.00043667569 -11.907754 0 390400 -11.907754 -11.907754 2.4630831e-06 4.6262632e-06 3.4901185e-06 -7.2713235e-07 -11.907754 0 390474 -11.907754 -11.907754 -5.3899366e-10 3.1474898e-10 -1.497644e-09 -4.3408597e-10 -11.907754 0 Loop time of 0.627214 on 1 procs for 355 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9077538872 -11.907754492 -11.907754492 Force two-norm initial, final = 0.00466518 1.74564e-11 Force max component initial, final = 0.00301562 3.58782e-12 Final line search alpha, max atom move = 0.5 1.79391e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53019 | 0.53019 | 0.53019 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021028 | 0.021028 | 0.021028 | 0.0 | 3.35 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.07552 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390474 -11.904395 -11.904395 37.086728 -0.28799512 4.7713847 106.77679 -11.904395 0 390500 -11.904527 -11.904527 -7.6320344 -4.3573071 -11.238833 -7.299963 -11.904527 0 390600 -11.904535 -11.904535 0.039218829 0.001414216 0.014663781 0.10157849 -11.904535 0 390700 -11.904535 -11.904535 0.029511957 0.069442912 -0.048148219 0.06724118 -11.904535 0 390800 -11.904535 -11.904535 -0.00014694879 -0.00065881765 -0.0011032317 0.001321203 -11.904535 0 390829 -11.904535 -11.904535 -3.9854204e-06 -1.4518459e-05 7.4696872e-06 -4.9074895e-06 -11.904535 0 Loop time of 0.551169 on 1 procs for 355 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 = -11.9043950332 -11.9045345385 -11.9045345385 Force two-norm initial, final = 0.0517515 3.28409e-07 Force max component initial, final = 0.0479585 6.22035e-08 Final line search alpha, max atom move = 0.5 3.11017e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46635 | 0.46635 | 0.46635 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 3.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.06 Other | | 0.06257 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390829 -11.898652 -11.898652 63.540629 -9.6294169 12.365244 187.88606 -11.898652 0 390900 -11.899067 -11.899067 1.6785576 0.36489574 5.5882487 -0.91747159 -11.899067 0 391000 -11.899068 -11.899068 0.12944551 0.28887002 0.050684762 0.048781745 -11.899068 0 391100 -11.899068 -11.899068 0.0042591548 0.016748649 -0.0051531366 0.0011819521 -11.899068 0 391200 -11.899068 -11.899068 0.00053015648 0.0055839225 -0.0061839905 0.0021905375 -11.899068 0 391300 -11.899068 -11.899068 -0.0010840294 -0.0024085684 0.0014029454 -0.0022464651 -11.899068 0 391400 -11.899068 -11.899068 9.01272e-05 0.00012659435 2.4615393e-05 0.00011917186 -11.899068 0 391500 -11.899068 -11.899068 -1.5719817e-06 -3.3556662e-06 -3.1841077e-07 -1.041868e-06 -11.899068 0 391600 -11.899068 -11.899068 5.1519169e-08 -4.6305348e-07 5.5720094e-07 6.0410049e-08 -11.899068 0 391700 -11.899068 -11.899068 4.3806303e-08 3.841383e-07 -2.418913e-07 -1.0828088e-08 -11.899068 0 391800 -11.899068 -11.899068 3.7626166e-08 1.720754e-07 -9.7267513e-08 3.807061e-08 -11.899068 0 391886 -11.899068 -11.899068 -1.9367656e-09 -1.0881261e-10 -1.5009105e-08 9.3076208e-09 -11.899068 0 Loop time of 1.95597 on 1 procs for 1057 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8986519484 -11.8990679667 -11.8990679667 Force two-norm initial, final = 0.0912956 5.46937e-11 Force max component initial, final = 0.0844042 1.07431e-11 Final line search alpha, max atom move = 0.5 5.37156e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6651 | 1.6651 | 1.6651 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065133 | 0.065133 | 0.065133 | 0.0 | 3.33 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.07 Other | | 0.2241 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391886 -11.891766 -11.891766 80.149656 -14.635122 16.426911 238.65718 -11.891766 0 391900 -11.89231 -11.89231 -13.42101 23.511713 -35.295875 -28.478868 -11.89231 0 392000 -11.892405 -11.892405 1.8511769 1.3591668 1.1230345 3.0713295 -11.892405 0 392100 -11.892405 -11.892405 -0.26325639 0.13189836 -0.13935008 -0.78231746 -11.892405 0 392200 -11.892405 -11.892405 -0.056992529 -0.04626453 -0.26214899 0.13743594 -11.892405 0 392300 -11.892405 -11.892405 -0.0043751936 -0.0043184405 -0.0026667826 -0.0061403576 -11.892405 0 392400 -11.892405 -11.892405 0.0011312389 0.0015585796 0.00076764443 0.0010674926 -11.892405 0 392500 -11.892405 -11.892405 -3.092783e-05 -6.0590021e-05 -1.7536636e-05 -1.4656831e-05 -11.892405 0 392592 -11.892405 -11.892405 2.6342864e-09 -1.4946354e-09 -7.0962187e-08 8.0359682e-08 -11.892405 0 Loop time of 1.3649 on 1 procs for 706 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.891765698 -11.8924053011 -11.8924053011 Force two-norm initial, final = 0.115857 4.58265e-10 Force max component initial, final = 0.107247 1.13013e-10 Final line search alpha, max atom move = 0.5 5.65063e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 85.06 Neigh | 0.0044689 | 0.0044689 | 0.0044689 | 0.0 | 0.33 Comm | 0.046419 | 0.046419 | 0.046419 | 0.0 | 3.40 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.1519 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 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 : 392592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392592 -11.88474 -11.88474 85.25651 -18.572181 18.398232 255.94348 -11.88474 0 392600 -11.885257 -11.885257 -59.05906 -18.75674 -157.43722 -0.98321413 -11.885257 0 392700 -11.885451 -11.885451 -2.5009094 0.53415311 -7.5237427 -0.51313862 -11.885451 0 392800 -11.885453 -11.885453 -0.12307638 -1.4837307 -0.44865531 1.5631569 -11.885453 0 392900 -11.885454 -11.885454 0.53534239 0.0037997366 0.8483146 0.75391282 -11.885454 0 393000 -11.885454 -11.885454 0.00072084631 0.00051994733 0.00062195792 0.0010206337 -11.885454 0 393100 -11.885454 -11.885454 0.001045124 0.0009221915 0.00082991882 0.0013832618 -11.885454 0 393200 -11.885454 -11.885454 0.00016498409 0.00027099177 0.00031458905 -9.0628555e-05 -11.885454 0 393298 -11.885454 -11.885454 7.4794181e-09 1.0756189e-06 -1.1582158e-06 1.0503517e-07 -11.885454 0 Loop time of 1.66001 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8847400124 -11.8854539498 -11.8854539498 Force two-norm initial, final = 0.1242 3.16129e-09 Force max component initial, final = 0.115062 6.37552e-10 Final line search alpha, max atom move = 0.5 3.18776e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 81.83 Neigh | 0.0066745 | 0.0066745 | 0.0066745 | 0.0 | 0.40 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 6.68 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.183 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 5 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 : 393298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393298 -11.881984 -11.881984 39.070193 9.0192334 -9.6667069 117.85805 -11.881984 0 393300 -11.881998 -11.881998 9.6192323 25.356784 32.828755 -29.327843 -11.881998 0 393400 -11.882144 -11.882144 -0.73493625 -1.1340658 -0.76760021 -0.30314272 -11.882144 0 393500 -11.882144 -11.882144 -0.14900872 -0.14332499 -0.20272686 -0.10097432 -11.882144 0 393600 -11.882144 -11.882144 -0.013547382 -0.009167616 -0.017314421 -0.01416011 -11.882144 0 393700 -11.882144 -11.882144 0.0045786222 0.0052949427 -0.0013233832 0.009764307 -11.882144 0 393800 -11.882144 -11.882144 -2.3725305e-05 -2.7138472e-05 -2.6077597e-05 -1.7959847e-05 -11.882144 0 393900 -11.882144 -11.882144 1.4399566e-06 6.6964901e-06 2.1175774e-06 -4.4941978e-06 -11.882144 0 394000 -11.882144 -11.882144 2.6857669e-08 3.2471937e-08 2.9301424e-08 1.8799647e-08 -11.882144 0 394037 -11.882144 -11.882144 3.2529204e-09 3.7095339e-09 6.2095908e-09 -1.6036344e-10 -11.882144 0 Loop time of 1.81645 on 1 procs for 739 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8819843531 -11.8821436298 -11.8821436298 Force two-norm initial, final = 0.0571888 3.70009e-12 Force max component initial, final = 0.0530079 2.79353e-12 Final line search alpha, max atom move = 1 2.79353e-12 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.581 | 1.581 | 1.581 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075161 | 0.075161 | 0.075161 | 0.0 | 4.14 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.05 Other | | 0.1592 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 394037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394037 -11.874714 -11.874714 83.384344 -19.728937 13.968083 255.91389 -11.874714 0 394100 -11.875406 -11.875406 0.48070803 0.13986004 -0.92737695 2.229641 -11.875406 0 394200 -11.875413 -11.875413 -0.082819951 -0.10432489 -0.076274771 -0.067860197 -11.875413 0 394300 -11.875413 -11.875413 -0.029601509 0.0034396521 -0.039261816 -0.052982364 -11.875413 0 394400 -11.875413 -11.875413 -0.0056112478 -0.002842852 -0.014206375 0.00021548317 -11.875413 0 394500 -11.875413 -11.875413 0.0009846796 0.0063666208 0.0011657263 -0.0045783084 -11.875413 0 394600 -11.875413 -11.875413 0.0011795462 -0.00020488989 0.0023849583 0.0013585702 -11.875413 0 394676 -11.875413 -11.875413 0.00015342942 0.00070003858 -0.00057093004 0.00033117971 -11.875413 0 Loop time of 0.97811 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 = -11.8747137663 -11.8754129843 -11.8754129843 Force two-norm initial, final = 0.123895 5.09359e-07 Force max component initial, final = 0.115125 3.15095e-07 Final line search alpha, max atom move = 1 3.15095e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82483 | 0.82483 | 0.82483 | 0.0 | 84.33 Neigh | 0.0039368 | 0.0039368 | 0.0039368 | 0.0 | 0.40 Comm | 0.039476 | 0.039476 | 0.039476 | 0.0 | 4.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.1089 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 4 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 : 394676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394676 -11.868902 -11.868902 74.364739 -19.633092 13.562006 229.1653 -11.868902 0 394700 -11.86941 -11.86941 -0.62199742 -5.1468391 -1.4051349 4.6859817 -11.86941 0 394800 -11.869459 -11.869459 -0.57778402 0.034350835 -0.97697936 -0.79072352 -11.869459 0 394900 -11.869462 -11.869462 -0.32406799 -0.19752565 0.26808175 -1.0427601 -11.869462 0 395000 -11.869462 -11.869462 -0.68997106 -0.78904775 -0.61910006 -0.66176536 -11.869462 0 395100 -11.869462 -11.869462 0.022854878 -0.0083078969 0.09520927 -0.018336738 -11.869462 0 395200 -11.869462 -11.869462 0.00032528378 0.022479919 -0.019523286 -0.0019807818 -11.869462 0 395300 -11.869462 -11.869462 0.00015773565 -0.015571782 0.0041061336 0.011938856 -11.869462 0 395400 -11.869462 -11.869462 6.4997838e-05 0.0005801374 -0.00016914186 -0.00021600203 -11.869462 0 395474 -11.869462 -11.869462 -1.0760131e-06 -8.1320724e-07 -1.6086541e-07 -2.2539666e-06 -11.869462 0 Loop time of 1.86127 on 1 procs for 798 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.868901629 -11.8694623298 -11.8694623298 Force two-norm initial, final = 0.110945 4.67922e-09 Force max component initial, final = 0.10314 1.29677e-09 Final line search alpha, max atom move = 0.5 6.48386e-10 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5893 | 1.5893 | 1.5893 | 0.0 | 85.39 Neigh | 0.004457 | 0.004457 | 0.004457 | 0.0 | 0.24 Comm | 0.095616 | 0.095616 | 0.095616 | 0.0 | 5.14 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.1707 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 4 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 : 395474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395474 -11.864001 -11.864001 64.148373 -17.760825 11.619763 198.58618 -11.864001 0 395500 -11.864384 -11.864384 -4.0228143 -7.5587483 -8.1252152 3.6155207 -11.864384 0 395600 -11.864416 -11.864416 -0.16280939 -0.2106029 -0.120767 -0.15705827 -11.864416 0 395700 -11.864416 -11.864416 -0.0050983002 -0.011488388 -0.0026626093 -0.0011439037 -11.864416 0 395800 -11.864416 -11.864416 -0.0013139247 -0.0021112963 0.00040195779 -0.0022324357 -11.864416 0 395900 -11.864416 -11.864416 0.00011567309 0.00013282352 -8.4745189e-05 0.00029894095 -11.864416 0 396000 -11.864416 -11.864416 9.0196504e-06 -7.3460734e-06 0.00011150564 -7.7100614e-05 -11.864416 0 396100 -11.864416 -11.864416 2.7054334e-05 -4.0099086e-05 4.6157312e-05 7.5104775e-05 -11.864416 0 396200 -11.864416 -11.864416 1.5537708e-05 1.6526733e-05 1.9797447e-05 1.0288943e-05 -11.864416 0 396300 -11.864416 -11.864416 -7.7347535e-09 2.3234324e-07 -3.0736506e-08 -2.2481099e-07 -11.864416 0 396375 -11.864416 -11.864416 -3.5394625e-10 -7.659008e-10 -1.6916614e-10 -1.267718e-10 -11.864416 0 Loop time of 1.69164 on 1 procs for 901 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8640013696 -11.8644164993 -11.8644164993 Force two-norm initial, final = 0.0959486 7.4026e-13 Force max component initial, final = 0.0894151 3.45001e-13 Final line search alpha, max atom move = 1 3.45001e-13 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 86.61 Neigh | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 0.28 Comm | 0.056811 | 0.056811 | 0.056811 | 0.0 | 3.36 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.06 Other | | 0.1636 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 4 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 : 396375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396375 -11.860029 -11.860029 51.569974 -15.556461 9.1365176 161.12986 -11.860029 0 396400 -11.860285 -11.860285 -2.3372183 -3.6878937 -3.9170467 0.59328549 -11.860285 0 396500 -11.860307 -11.860307 1.925122 8.0770732 -1.837501 -0.46420603 -11.860307 0 396600 -11.860308 -11.860308 -0.058034537 -0.06259599 -0.062081248 -0.049426373 -11.860308 0 396700 -11.860308 -11.860308 -0.0028210804 -0.0023007562 -0.0011355529 -0.0050269322 -11.860308 0 396730 -11.860308 -11.860308 -5.082525e-06 1.4306672e-05 5.5469316e-06 -3.5101179e-05 -11.860308 0 Loop time of 0.616547 on 1 procs for 355 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8600288571 -11.860307685 -11.860307685 Force two-norm initial, final = 0.0778964 1.91639e-07 Force max component initial, final = 0.0725772 3.28153e-08 Final line search alpha, max atom move = 0.5 1.64077e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52078 | 0.52078 | 0.52078 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 3.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.07 Other | | 0.07357 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396730 -11.856967 -11.856967 39.617686 -12.424117 6.8314624 124.44571 -11.856967 0 396800 -11.857135 -11.857135 1.719723 1.2422134 2.147382 1.7695735 -11.857135 0 396900 -11.857135 -11.857135 0.11006344 0.10264259 -0.054421887 0.28196961 -11.857135 0 397000 -11.857135 -11.857135 0.0027811255 -0.0020580977 0.0058289289 0.0045725454 -11.857135 0 397100 -11.857135 -11.857135 -4.0628681e-06 -0.00021995272 0.00011291381 9.485031e-05 -11.857135 0 397200 -11.857135 -11.857135 -6.0275383e-05 -0.00013705508 -9.1985651e-05 4.8214584e-05 -11.857135 0 397237 -11.857135 -11.857135 0.00010240681 8.3432218e-05 4.7730265e-05 0.00017605795 -11.857135 0 Loop time of 1.32502 on 1 procs for 507 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8569671903 -11.857135432 -11.857135432 Force two-norm initial, final = 0.0601353 9.06338e-08 Force max component initial, final = 0.0560711 7.93256e-08 Final line search alpha, max atom move = 1 7.93256e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036306 | 0.036306 | 0.036306 | 0.0 | 2.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1498 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397237 -11.854801 -11.854801 27.259765 -10.659985 4.7769895 87.66229 -11.854801 0 397300 -11.854886 -11.854886 1.3310418 1.469004 -1.3908073 3.9149286 -11.854886 0 397400 -11.854886 -11.854886 0.16587487 0.19281191 0.17060543 0.13420726 -11.854886 0 397500 -11.854886 -11.854886 -0.029257598 -0.022557901 -0.034246771 -0.030968123 -11.854886 0 397600 -11.854886 -11.854886 -0.0030670633 -0.001477527 -0.0036702742 -0.0040533888 -11.854886 0 397621 -11.854886 -11.854886 -0.0029479571 -0.006044586 -0.0045593974 0.0017601123 -11.854886 0 Loop time of 1.36493 on 1 procs for 384 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8548013887 -11.8548862996 -11.8548862996 Force two-norm initial, final = 0.0424407 3.58051e-06 Force max component initial, final = 0.0395073 2.72468e-06 Final line search alpha, max atom move = 1 2.72468e-06 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 81.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 4.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.1952 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397621 -11.853511 -11.853511 17.607469 -4.0937392 3.378623 53.537523 -11.853511 0 397700 -11.853543 -11.853543 -0.88081925 -0.75352723 -1.4286426 -0.46028793 -11.853543 0 397800 -11.853543 -11.853543 -0.14789246 -0.17409927 -0.19045715 -0.079120973 -11.853543 0 397900 -11.853543 -11.853543 -0.0037351013 0.017524429 -0.007517199 -0.021212534 -11.853543 0 398000 -11.853543 -11.853543 0.0010117615 0.00093042514 0.00098387519 0.001120984 -11.853543 0 398100 -11.853543 -11.853543 0.00010367269 8.5170826e-05 8.0216462e-05 0.00014563078 -11.853543 0 398200 -11.853543 -11.853543 2.0995681e-05 7.1751266e-06 9.5776262e-06 4.6234289e-05 -11.853543 0 398300 -11.853543 -11.853543 3.7815517e-07 -3.6085295e-07 -3.8500496e-07 1.8803234e-06 -11.853543 0 398341 -11.853543 -11.853543 2.1543867e-09 1.5189836e-09 2.5834355e-09 2.3607411e-09 -11.853543 0 Loop time of 1.73521 on 1 procs for 720 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8535114691 -11.8535426671 -11.8535426671 Force two-norm initial, final = 0.0257558 6.57564e-12 Force max component initial, final = 0.0241323 1.53947e-12 Final line search alpha, max atom move = 0.5 7.69736e-13 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044429 | 0.044429 | 0.044429 | 0.0 | 2.56 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.2343 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398341 -11.853087 -11.853087 5.7356711 -1.3191434 1.0089498 17.517207 -11.853087 0 398400 -11.853091 -11.853091 -0.022576754 -0.01818444 0.070086269 -0.11963209 -11.853091 0 398500 -11.853091 -11.853091 -0.045597537 -0.063524237 -0.019008261 -0.054260114 -11.853091 0 398600 -11.853091 -11.853091 -0.0002784646 -0.00035501457 -0.00039984606 -8.0533173e-05 -11.853091 0 398700 -11.853091 -11.853091 2.1059121e-06 -2.0568269e-06 -2.2721572e-06 1.0646721e-05 -11.853091 0 398800 -11.853091 -11.853091 -2.1282999e-06 -3.2411141e-06 -1.2795606e-06 -1.8642251e-06 -11.853091 0 398828 -11.853091 -11.853091 1.119662e-06 1.451853e-06 1.7184568e-06 1.8867625e-07 -11.853091 0 Loop time of 0.930771 on 1 procs for 487 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 = -11.8530874585 -11.8530909579 -11.8530909579 Force two-norm initial, final = 0.00844345 1.02225e-09 Force max component initial, final = 0.00789685 7.74716e-10 Final line search alpha, max atom move = 1 7.74716e-10 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77712 | 0.77712 | 0.77712 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02853 | 0.02853 | 0.02853 | 0.0 | 3.07 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.06 Other | | 0.1243 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398828 -11.853526 -11.853526 -5.1938425 1.8828993 -0.66038973 -16.804037 -11.853526 0 398900 -11.853529 -11.853529 -0.067269478 -0.024069745 -0.022838955 -0.15489973 -11.853529 0 398986 -11.853529 -11.853529 9.6886278e-05 0.00016898958 6.4677684e-05 5.6991567e-05 -11.853529 0 Loop time of 0.279051 on 1 procs for 158 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 = -11.8535260901 -11.8535292185 -11.8535292185 Force two-norm initial, final = 0.00808942 3.02043e-07 Force max component initial, final = 0.00757563 7.61814e-08 Final line search alpha, max atom move = 1 7.61814e-08 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22354 | 0.22354 | 0.22354 | 0.0 | 80.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.06 Other | | 0.04512 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 398986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398986 -11.85483 -11.85483 -15.641256 5.1574929 -2.7186191 -49.362642 -11.85483 0 399000 -11.854854 -11.854854 -2.1434016 -0.51009178 -4.553492 -1.3666209 -11.854854 0 399100 -11.854859 -11.854859 -0.52437121 -1.4676257 0.071724956 -0.17721287 -11.854859 0 399200 -11.854859 -11.854859 0.095814725 0.11461457 0.33118004 -0.15835044 -11.854859 0 399300 -11.854859 -11.854859 -0.0045070071 0.077492883 -0.027864024 -0.06314988 -11.854859 0 399400 -11.854859 -11.854859 -0.0048372055 -0.0028062695 -0.0082776159 -0.0034277313 -11.854859 0 399500 -11.854859 -11.854859 2.371371e-05 1.3115353e-05 3.0025485e-05 2.8000291e-05 -11.854859 0 399600 -11.854859 -11.854859 -6.264349e-07 4.1377142e-07 -1.480455e-06 -8.1262112e-07 -11.854859 0 399700 -11.854859 -11.854859 -1.2972097e-09 4.3593436e-08 -2.8680333e-08 -1.8804732e-08 -11.854859 0 399800 -11.854859 -11.854859 1.479785e-09 8.7704646e-10 2.256571e-09 1.3057375e-09 -11.854859 0 399875 -11.854859 -11.854859 3.9740809e-11 1.0538539e-09 -3.5444796e-10 -5.8018352e-10 -11.854859 0 Loop time of 1.77821 on 1 procs for 889 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8548300533 -11.8548587507 -11.8548587507 Force two-norm initial, final = 0.0238351 7.35009e-13 Force max component initial, final = 0.022253 4.7503e-13 Final line search alpha, max atom move = 1 4.7503e-13 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5347 | 1.5347 | 1.5347 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052315 | 0.052315 | 0.052315 | 0.0 | 2.94 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.06 Other | | 0.1898 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399875 -11.857008 -11.857008 -25.644129 8.9273377 -4.4851804 -81.374545 -11.857008 0 399900 -11.857079 -11.857079 5.4364735 4.1580937 5.722868 6.4284588 -11.857079 0 400000 -11.857088 -11.857088 1.4657289 3.2114325 0.60847088 0.57728326 -11.857088 0 400100 -11.857088 -11.857088 -0.17869159 0.24719498 -0.073235855 -0.71003391 -11.857088 0 400200 -11.857088 -11.857088 -0.18192402 -0.43111243 -0.045185314 -0.069474322 -11.857088 0 400300 -11.857088 -11.857088 0.010459713 0.024194538 0.015142479 -0.0079578794 -11.857088 0 400400 -11.857088 -11.857088 -0.0001400236 -9.8170838e-05 -7.1779769e-05 -0.00025012021 -11.857088 0 400500 -11.857088 -11.857088 -1.3464573e-05 -4.0219473e-05 -3.3405723e-05 3.3231476e-05 -11.857088 0 400581 -11.857088 -11.857088 8.5380369e-09 2.070477e-08 -2.6426705e-09 7.5520116e-09 -11.857088 0 Loop time of 1.65904 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8570084495 -11.8570880733 -11.8570880733 Force two-norm initial, final = 0.0393229 2.38232e-10 Force max component initial, final = 0.0366803 5.29389e-11 Final line search alpha, max atom move = 0.5 2.64694e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045714 | 0.045714 | 0.045714 | 0.0 | 2.76 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.1604 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400581 -11.860081 -11.860081 -35.873957 10.923199 -6.0537767 -112.49129 -11.860081 0 400600 -11.860213 -11.860213 1.2323903 4.1567176 7.5161563 -7.975703 -11.860213 0 400700 -11.860235 -11.860235 2.090152 1.3087187 -1.7365733 6.6983105 -11.860235 0 400800 -11.860236 -11.860236 -0.9704017 -0.43813361 -1.0599789 -1.4130926 -11.860236 0 400900 -11.860236 -11.860236 0.1776699 0.36591728 0.18403923 -0.016946825 -11.860236 0 401000 -11.860236 -11.860236 0.02496682 0.044514207 0.019021928 0.011364325 -11.860236 0 401100 -11.860236 -11.860236 -0.0020823111 0.003625682 0.0069039345 -0.01677655 -11.860236 0 401122 -11.860236 -11.860236 0.0057148205 0.003747629 0.017001947 -0.0036051144 -11.860236 0 Loop time of 1.09809 on 1 procs for 541 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8600809251 -11.8602363021 -11.8602363021 Force two-norm initial, final = 0.0543148 8.48067e-06 Force max component initial, final = 0.0506977 7.66077e-06 Final line search alpha, max atom move = 1 7.66077e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9352 | 0.9352 | 0.9352 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 3.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.1274 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401122 -11.864067 -11.864067 -46.267811 13.094498 -8.6586163 -143.23932 -11.864067 0 401200 -11.864319 -11.864319 1.6731486 2.1717377 3.3756294 -0.52792129 -11.864319 0 401300 -11.864321 -11.864321 1.4408986 1.1364288 2.6797435 0.50652361 -11.864321 0 401400 -11.864322 -11.864322 0.40560991 0.07722452 0.40678225 0.73282296 -11.864322 0 401500 -11.864322 -11.864322 -0.21331743 0.064344179 -0.21691017 -0.48738629 -11.864322 0 401600 -11.864322 -11.864322 -0.0030398053 6.3396033e-05 -0.0063408588 -0.0028419532 -11.864322 0 401611 -11.864322 -11.864322 0.00030017803 0.00011154273 0.00045548301 0.00033350837 -11.864322 0 Loop time of 0.896281 on 1 procs for 489 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8640672457 -11.8643224954 -11.8643224954 Force two-norm initial, final = 0.0691377 6.67827e-07 Force max component initial, final = 0.0645396 2.0517e-07 Final line search alpha, max atom move = 1 2.0517e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76099 | 0.76099 | 0.76099 | 0.0 | 84.91 Neigh | 0.011592 | 0.011592 | 0.011592 | 0.0 | 1.29 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 3.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.09002 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 10 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 : 401611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401611 -11.868975 -11.868975 -55.379143 14.163697 -9.8258885 -170.47524 -11.868975 0 401700 -11.869346 -11.869346 1.1419683 1.1037095 -0.47376047 2.7959558 -11.869346 0 401800 -11.869348 -11.869348 0.26643475 0.37472189 0.4459833 -0.021400936 -11.869348 0 401900 -11.869348 -11.869348 0.028528499 0.12911302 -0.090732658 0.047205135 -11.869348 0 402000 -11.869348 -11.869348 -0.0095598122 -0.034947195 -0.011083573 0.017351332 -11.869348 0 402100 -11.869348 -11.869348 -0.0097204914 -0.0068670488 -0.0085288344 -0.013765591 -11.869348 0 402200 -11.869348 -11.869348 1.6529547e-05 9.5007547e-05 5.1210245e-05 -9.662915e-05 -11.869348 0 402226 -11.869348 -11.869348 5.3594403e-06 -1.8612825e-05 9.998192e-06 2.4692954e-05 -11.869348 0 Loop time of 1.06494 on 1 procs for 615 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 = -11.8689747709 -11.8693483124 -11.8693483124 Force two-norm initial, final = 0.0823167 2.1051e-08 Force max component initial, final = 0.0767874 1.11226e-08 Final line search alpha, max atom move = 1 1.11226e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88894 | 0.88894 | 0.88894 | 0.0 | 83.47 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 1.37 Comm | 0.040881 | 0.040881 | 0.040881 | 0.0 | 3.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.07 Other | | 0.1196 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 11 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 : 402226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402226 -11.874776 -11.874776 -63.667859 15.354597 -11.403146 -194.95503 -11.874776 0 402300 -11.875272 -11.875272 0.12844556 -1.4060724 0.88099395 0.91041513 -11.875272 0 402400 -11.875274 -11.875274 0.3179355 -0.38252791 0.18365502 1.1526794 -11.875274 0 402500 -11.875274 -11.875274 0.092614307 0.23617123 0.23295087 -0.19127918 -11.875274 0 402600 -11.875274 -11.875274 -0.013888916 0.044030646 0.0020529139 -0.087750307 -11.875274 0 402700 -11.875274 -11.875274 -0.023558591 -0.017905903 -0.029852513 -0.022917356 -11.875274 0 402800 -11.875274 -11.875274 -0.00072711959 -0.0016062905 -0.0048641388 0.0042890705 -11.875274 0 402900 -11.875274 -11.875274 0.0017880253 0.0010378968 0.0015518507 0.0027743286 -11.875274 0 402932 -11.875274 -11.875274 -6.6928393e-07 -7.8092993e-06 4.9898514e-06 8.1159614e-07 -11.875274 0 Loop time of 1.28614 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8747763475 -11.8752744676 -11.8752744676 Force two-norm initial, final = 0.0942009 7.12733e-08 Force max component initial, final = 0.0877809 1.54946e-08 Final line search alpha, max atom move = 0.5 7.7473e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 82.41 Neigh | 0.025054 | 0.025054 | 0.025054 | 0.0 | 1.95 Comm | 0.051775 | 0.051775 | 0.051775 | 0.0 | 4.03 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.1482 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 17 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 : 402932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402932 -11.881359 -11.881359 -71.609093 14.183787 -12.571774 -216.43929 -11.881359 0 403000 -11.881963 -11.881963 0.34148407 1.7234135 1.0649318 -1.7638931 -11.881963 0 403100 -11.881976 -11.881976 -0.081445448 -0.50830836 -0.16368043 0.42765245 -11.881976 0 403200 -11.881977 -11.881977 -0.006402895 -0.04896825 -0.029700258 0.059459823 -11.881977 0 403287 -11.881977 -11.881977 2.1927946e-06 -1.956133e-05 1.1612259e-05 1.4527455e-05 -11.881977 0 Loop time of 0.627877 on 1 procs for 355 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 = -11.8813587323 -11.8819765094 -11.8819765094 Force two-norm initial, final = 0.10446 5.94665e-07 Force max component initial, final = 0.0974134 1.68252e-07 Final line search alpha, max atom move = 0.5 8.41259e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 81.50 Neigh | 0.022329 | 0.022329 | 0.022329 | 0.0 | 3.56 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 3.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.06829 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 17 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 : 403287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403287 -11.888491 -11.888491 -73.300769 13.698404 -11.427063 -222.17365 -11.888491 0 403300 -11.889049 -11.889049 -41.220687 -35.608732 -56.652338 -31.400992 -11.889049 0 403400 -11.889173 -11.889173 -1.0212235 -1.5144873 -0.83271799 -0.71646522 -11.889173 0 403500 -11.889174 -11.889174 -0.97543317 -0.43853789 -0.82529893 -1.6624627 -11.889174 0 403600 -11.889174 -11.889174 -0.38078418 -0.63207043 -0.33735237 -0.17292973 -11.889174 0 403700 -11.889174 -11.889174 0.041515505 0.083159807 0.021583165 0.019803544 -11.889174 0 403800 -11.889174 -11.889174 -0.00088729823 -0.013260257 0.012757801 -0.0021594387 -11.889174 0 403900 -11.889174 -11.889174 -0.0024626922 -0.0049161715 -0.00071109232 -0.0017608127 -11.889174 0 404000 -11.889174 -11.889174 0.0026170955 0.005821441 0.0012745457 0.00075529995 -11.889174 0 404100 -11.889174 -11.889174 -1.7116304e-06 1.2886677e-05 1.1056553e-05 -2.9078121e-05 -11.889174 0 404167 -11.889174 -11.889174 3.4934655e-08 4.4831945e-08 -4.158986e-08 1.0156188e-07 -11.889174 0 Loop time of 1.71926 on 1 procs for 880 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8884907882 -11.8891739165 -11.8891739165 Force two-norm initial, final = 0.107529 5.47495e-11 Force max component initial, final = 0.099948 4.56915e-11 Final line search alpha, max atom move = 1 4.56915e-11 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 84.31 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 1.20 Comm | 0.072798 | 0.072798 | 0.072798 | 0.0 | 4.23 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.07 Other | | 0.1747 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 17 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 : 404167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404167 -11.895692 -11.895692 -73.084833 9.1869515 -9.8707649 -218.57069 -11.895692 0 404200 -11.896307 -11.896307 3.4247523 7.0660059 19.461194 -16.252943 -11.896307 0 404300 -11.896356 -11.896356 0.15460645 2.990722 -0.12355469 -2.4033479 -11.896356 0 404400 -11.896356 -11.896356 -0.27032705 -0.2630382 -0.25600563 -0.29193731 -11.896356 0 404500 -11.896356 -11.896356 -0.042183324 -0.11541948 -0.014478491 0.0033480024 -11.896356 0 404552 -11.896356 -11.896356 -0.00032071852 0.0006782882 0.00079350592 -0.0024339497 -11.896356 0 Loop time of 0.725673 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8956924023 -11.8963559399 -11.8963559399 Force two-norm initial, final = 0.10571 1.72892e-06 Force max component initial, final = 0.0982811 1.09451e-06 Final line search alpha, max atom move = 1 1.09451e-06 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57619 | 0.57619 | 0.57619 | 0.0 | 79.40 Neigh | 0.040508 | 0.040508 | 0.040508 | 0.0 | 5.58 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 3.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.07947 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 29 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 : 404552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404552 -11.902193 -11.902193 -64.934951 3.5704171 -6.5493628 -191.82591 -11.902193 0 404600 -11.902686 -11.902686 2.5611269 3.5548881 1.7963772 2.3321154 -11.902686 0 404700 -11.902706 -11.902706 0.29240659 0.2045358 0.38947957 0.28320439 -11.902706 0 404800 -11.902706 -11.902706 0.038100335 -0.01032832 0.12908353 -0.0044542105 -11.902706 0 404900 -11.902706 -11.902706 0.0055354198 0.0090695154 0.0030716357 0.0044651085 -11.902706 0 405000 -11.902706 -11.902706 -0.0020480465 -0.0042803739 -0.0016570648 -0.00020670103 -11.902706 0 405100 -11.902706 -11.902706 -0.00021335028 7.3191755e-05 -0.00023340528 -0.00047983731 -11.902706 0 405200 -11.902706 -11.902706 -7.407327e-05 -0.00016312944 -6.7914605e-05 8.824233e-06 -11.902706 0 405258 -11.902706 -11.902706 7.4651985e-09 -3.0320395e-07 -5.2592991e-07 8.5152945e-07 -11.902706 0 Loop time of 1.40155 on 1 procs for 706 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9021934493 -11.9027061179 -11.9027061179 Force two-norm initial, final = 0.0927801 4.22402e-09 Force max component initial, final = 0.0862163 9.32454e-10 Final line search alpha, max atom move = 0.5 4.66227e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 83.43 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 1.29 Comm | 0.049821 | 0.049821 | 0.049821 | 0.0 | 3.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.07 Other | | 0.163 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 14 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 : 405258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405258 -11.90693 -11.90693 -46.385828 -2.4683276 -1.129398 -135.55976 -11.90693 0 405300 -11.907174 -11.907174 8.2300825 12.57304 16.063837 -3.9466286 -11.907174 0 405400 -11.907184 -11.907184 0.59690023 0.63353259 0.39821406 0.75895403 -11.907184 0 405500 -11.907184 -11.907184 -0.025379432 0.063404503 -0.23387801 0.094335213 -11.907184 0 405600 -11.907184 -11.907184 0.0011961213 -0.0072747165 0.028175309 -0.017312229 -11.907184 0 405700 -11.907184 -11.907184 -0.0089619299 -0.0055046239 -0.0024617235 -0.018919442 -11.907184 0 405800 -11.907184 -11.907184 -0.0043976438 -0.0098904335 -0.0016099287 -0.0016925692 -11.907184 0 405900 -11.907184 -11.907184 -0.0026673676 -0.0040311373 -0.005281834 0.0013108686 -11.907184 0 406000 -11.907184 -11.907184 0.0015791181 -0.011675986 0.015115709 0.0012976319 -11.907184 0 406100 -11.907184 -11.907184 -1.0140796e-05 6.8738769e-05 -0.00017935343 8.0192276e-05 -11.907184 0 406200 -11.907184 -11.907184 2.1174721e-07 1.1467585e-05 3.0576488e-07 -1.1138108e-05 -11.907184 0 406300 -11.907184 -11.907184 5.1422653e-07 -3.2366792e-06 1.9500869e-06 2.8292719e-06 -11.907184 0 406315 -11.907184 -11.907184 2.9685882e-09 4.0703486e-08 4.0450124e-08 -7.2247846e-08 -11.907184 0 Loop time of 1.87597 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.906930243 -11.9071836111 -11.9071836111 Force two-norm initial, final = 0.0656386 2.17793e-10 Force max component initial, final = 0.0609041 3.82087e-11 Final line search alpha, max atom move = 0.5 1.91043e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 83.68 Neigh | 0.014267 | 0.014267 | 0.014267 | 0.0 | 0.76 Comm | 0.073487 | 0.073487 | 0.073487 | 0.0 | 3.92 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.07 Other | | 0.2167 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 10 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 : 406315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406315 -11.908831 -11.908831 -18.418717 -10.570316 7.2381416 -51.923978 -11.908831 0 406400 -11.908867 -11.908867 -1.1988506 -2.9052026 -1.0127951 0.32144598 -11.908867 0 406500 -11.908867 -11.908867 0.058860771 -0.27878876 0.18481986 0.27055122 -11.908867 0 406600 -11.908867 -11.908867 0.0048663191 -0.11061063 0.087056377 0.038153207 -11.908867 0 406700 -11.908867 -11.908867 8.5920274e-05 -0.00019740493 -0.00022641339 0.00068157914 -11.908867 0 406704 -11.908867 -11.908867 -2.6177991e-05 -0.00028394863 0.00020169383 3.720829e-06 -11.908867 0 Loop time of 0.667722 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9088314534 -11.9088674371 -11.9088674371 Force two-norm initial, final = 0.0258096 7.00087e-07 Force max component initial, final = 0.0233223 1.5112e-07 Final line search alpha, max atom move = 0.5 7.55599e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56442 | 0.56442 | 0.56442 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 3.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.07 Other | | 0.07724 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 406704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406704 -11.90743 -11.90743 14.55897 -18.365232 16.736098 45.306043 -11.90743 0 406800 -11.907458 -11.907458 0.84580332 1.3900321 1.8335479 -0.68617 -11.907458 0 406900 -11.907458 -11.907458 0.13025608 0.16872084 0.065524891 0.1565225 -11.907458 0 407000 -11.907458 -11.907458 -0.0003942224 -0.033716903 0.0055727313 0.026961504 -11.907458 0 407089 -11.907458 -11.907458 -7.14224e-05 -1.298063e-05 -7.7495559e-05 -0.00012379101 -11.907458 0 Loop time of 0.684353 on 1 procs for 385 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 = -11.9074303518 -11.9074578182 -11.9074578182 Force two-norm initial, final = 0.0246609 7.9358e-07 Force max component initial, final = 0.0203478 1.6847e-07 Final line search alpha, max atom move = 0.5 8.42348e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57699 | 0.57699 | 0.57699 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.97 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.07957 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 407089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407089 -11.903265 -11.903265 44.784304 -24.223753 25.298409 133.27826 -11.903265 0 407100 -11.90344 -11.90344 -6.1269282 -9.2157916 -7.2674033 -1.8975897 -11.90344 0 407200 -11.903482 -11.903482 -0.082665883 -0.13991868 0.088040723 -0.19611969 -11.903482 0 407300 -11.903482 -11.903482 0.00014966095 -0.00030741296 0.0016442896 -0.0008878938 -11.903482 0 407400 -11.903482 -11.903482 5.2502969e-05 8.7875307e-05 -0.0001903121 0.0002599457 -11.903482 0 407449 -11.903482 -11.903482 8.8073029e-07 -5.3541097e-07 4.0131979e-06 -8.3559601e-07 -11.903482 0 Loop time of 0.745361 on 1 procs for 360 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9032646249 -11.9034824079 -11.9034824079 Force two-norm initial, final = 0.0665113 2.80513e-09 Force max component initial, final = 0.0598625 1.80279e-09 Final line search alpha, max atom move = 0.5 9.01395e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6314 | 0.6314 | 0.6314 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 3.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.0901 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 407449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407449 -11.897487 -11.897487 66.441124 -25.712245 29.003158 196.03246 -11.897487 0 407500 -11.897915 -11.897915 -2.8920949 10.404536 -9.334298 -9.7465231 -11.897915 0 407600 -11.897925 -11.897925 -0.26552634 -0.35696232 -0.18299691 -0.2566198 -11.897925 0 407700 -11.897926 -11.897926 -0.11459769 -0.12966198 -0.10789086 -0.10624023 -11.897926 0 407800 -11.897926 -11.897926 -0.0127923 -0.010275787 -0.023150595 -0.0049505169 -11.897926 0 407900 -11.897926 -11.897926 -0.00019036767 -0.00021982684 -0.00012937262 -0.00022190356 -11.897926 0 408000 -11.897926 -11.897926 6.4297487e-08 -1.2170963e-07 9.8609791e-08 2.159923e-07 -11.897926 0 408058 -11.897926 -11.897926 -6.7089639e-09 -4.4995549e-09 3.6283001e-09 -1.9255637e-08 -11.897926 0 Loop time of 1.10566 on 1 procs for 609 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 = -11.897487295 -11.8979255456 -11.8979255456 Force two-norm initial, final = 0.096339 9.42342e-12 Force max component initial, final = 0.0880685 8.65008e-12 Final line search alpha, max atom move = 1 8.65008e-12 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92459 | 0.92459 | 0.92459 | 0.0 | 83.62 Neigh | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.28 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 3.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.08 Other | | 0.1353 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 2 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 : 408058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408058 -11.891226 -11.891226 73.033467 -29.315514 29.358872 219.05704 -11.891226 0 408100 -11.891744 -11.891744 0.22402392 12.783135 -4.6920805 -7.4189827 -11.891744 0 408200 -11.891768 -11.891768 1.6559241 1.7793897 0.59759216 2.5907905 -11.891768 0 408300 -11.891768 -11.891768 0.070928759 -0.6028025 0.27929377 0.53629501 -11.891768 0 408400 -11.891768 -11.891768 -0.042754499 -0.23109625 0.024600498 0.078232258 -11.891768 0 408500 -11.891768 -11.891768 9.5535004e-05 0.0086458386 -0.017859557 0.0095003234 -11.891768 0 408600 -11.891768 -11.891768 -0.00081980233 0.00035005014 0.00071138094 -0.0035208381 -11.891768 0 408700 -11.891768 -11.891768 -0.00094455652 -0.00035327045 -0.0001439699 -0.0023364292 -11.891768 0 408720 -11.891768 -11.891768 4.4534832e-05 -0.00056848783 0.00038180906 0.00032028326 -11.891768 0 Loop time of 1.15889 on 1 procs for 662 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 = -11.8912259134 -11.8917683802 -11.8917683802 Force two-norm initial, final = 0.107613 3.86711e-07 Force max component initial, final = 0.0984456 2.55615e-07 Final line search alpha, max atom move = 1 2.55615e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9759 | 0.9759 | 0.9759 | 0.0 | 84.21 Neigh | 0.0065432 | 0.0065432 | 0.0065432 | 0.0 | 0.56 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 3.87 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.1305 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 6 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 : 408720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408720 -11.885191 -11.885191 73.155915 -27.424017 27.416471 219.47529 -11.885191 0 408800 -11.885722 -11.885722 1.9403232 -4.5275164 8.7505757 1.5979101 -11.885722 0 408900 -11.885727 -11.885727 0.016487885 0.21564779 -0.59309953 0.42691539 -11.885727 0 409000 -11.885727 -11.885727 0.058881388 0.26602775 0.20368757 -0.29307115 -11.885727 0 409100 -11.885727 -11.885727 0.014788665 0.034908989 0.010033447 -0.00057644077 -11.885727 0 409200 -11.885727 -11.885727 -0.0014967851 -0.005062185 0.0028659499 -0.0022941202 -11.885727 0 409300 -11.885727 -11.885727 0.0015466839 0.0044062587 -0.00053851383 0.00077230665 -11.885727 0 409400 -11.885727 -11.885727 2.2930974e-06 6.856151e-05 -7.6560702e-05 1.4878484e-05 -11.885727 0 409434 -11.885727 -11.885727 9.434136e-07 -6.3542755e-07 -4.3307042e-07 3.8987388e-06 -11.885727 0 Loop time of 1.26149 on 1 procs for 714 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8851914432 -11.8857271824 -11.8857271824 Force two-norm initial, final = 0.107459 4.91087e-09 Force max component initial, final = 0.0986708 1.75269e-09 Final line search alpha, max atom move = 0.5 8.76347e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048114 | 0.048114 | 0.048114 | 0.0 | 3.81 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.07 Other | | 0.1398 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409434 -11.879797 -11.879797 67.162495 -24.716026 24.028293 202.17522 -11.879797 0 409500 -11.880243 -11.880243 2.2652479 3.1160442 -4.5384766 8.2181761 -11.880243 0 409600 -11.880245 -11.880245 -0.011972398 0.015889677 -0.0045951148 -0.047211756 -11.880245 0 409700 -11.880245 -11.880245 -0.001302468 -0.0021701541 -0.0014470246 -0.00029022532 -11.880245 0 409800 -11.880245 -11.880245 -6.0733193e-05 0.0001015837 7.6622686e-05 -0.00036040597 -11.880245 0 409900 -11.880245 -11.880245 2.0567903e-07 -6.5003862e-06 -5.0023151e-06 1.2119738e-05 -11.880245 0 410000 -11.880245 -11.880245 2.5904272e-09 4.3620716e-08 6.6398986e-08 -1.0224842e-07 -11.880245 0 410027 -11.880245 -11.880245 -4.7202992e-09 -6.3284942e-09 -5.8579726e-09 -1.9744307e-09 -11.880245 0 Loop time of 1.03305 on 1 procs for 593 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 = -11.8797971578 -11.8802454923 -11.8802454923 Force two-norm initial, final = 0.0987727 4.88998e-12 Force max component initial, final = 0.0909288 2.84753e-12 Final line search alpha, max atom move = 1 2.84753e-12 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87388 | 0.87388 | 0.87388 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040615 | 0.040615 | 0.040615 | 0.0 | 3.93 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.08 Other | | 0.1175 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410027 -11.875216 -11.875216 57.801099 -21.067811 19.854075 174.61703 -11.875216 0 410100 -11.87555 -11.87555 7.2438568 10.503118 5.2823075 5.9461448 -11.87555 0 410200 -11.875551 -11.875551 -0.70953574 -1.053618 -0.11507228 -0.95991698 -11.875551 0 410300 -11.875551 -11.875551 0.038893806 0.032878955 0.023313631 0.060488833 -11.875551 0 410400 -11.875551 -11.875551 0.0019758122 0.0030204789 0.0022957209 0.00061123679 -11.875551 0 410500 -11.875551 -11.875551 -2.6844388e-06 -6.4585428e-06 -5.3599529e-06 3.7651793e-06 -11.875551 0 410536 -11.875551 -11.875551 3.4087712e-07 1.1917074e-06 3.9497979e-07 -5.6405578e-07 -11.875551 0 Loop time of 0.892547 on 1 procs for 509 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8752163368 -11.8755505776 -11.8755505776 Force two-norm initial, final = 0.0851611 6.95991e-10 Force max component initial, final = 0.0785631 5.36374e-10 Final line search alpha, max atom move = 1 5.36374e-10 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74228 | 0.74228 | 0.74228 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 3.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.116 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410536 -11.871535 -11.871535 46.673068 -17.207537 15.786563 141.44018 -11.871535 0 410600 -11.871755 -11.871755 -13.481694 -16.636893 -17.691244 -6.1169469 -11.871755 0 410700 -11.871756 -11.871756 -0.01874079 -0.00098535782 -0.035544931 -0.019692082 -11.871756 0 410800 -11.871756 -11.871756 -0.00013206954 -0.00015975267 -0.00012731089 -0.00010914506 -11.871756 0 410900 -11.871756 -11.871756 -1.1930044e-06 -1.3966895e-06 -2.7328227e-06 5.504992e-07 -11.871756 0 411000 -11.871756 -11.871756 5.0257848e-08 1.2249327e-07 7.9841443e-08 -5.1561164e-08 -11.871756 0 411067 -11.871756 -11.871756 6.4320114e-09 -3.9627814e-10 -4.6385029e-10 2.0156163e-08 -11.871756 0 Loop time of 0.965186 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8715348677 -11.8717559358 -11.8717559358 Force two-norm initial, final = 0.0689321 1.00572e-11 Force max component initial, final = 0.0636569 9.07143e-12 Final line search alpha, max atom move = 1 9.07143e-12 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80665 | 0.80665 | 0.80665 | 0.0 | 83.57 Neigh | 0.0052476 | 0.0052476 | 0.0052476 | 0.0 | 0.54 Comm | 0.038644 | 0.038644 | 0.038644 | 0.0 | 4.00 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.1137 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 4 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 : 411067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411067 -11.868772 -11.868772 34.789339 -13.445115 11.557782 106.25535 -11.868772 0 411100 -11.868893 -11.868893 0.9938193 2.0541417 1.312404 -0.38508779 -11.868893 0 411200 -11.868898 -11.868898 0.046670413 0.071949075 -0.026389792 0.094451956 -11.868898 0 411300 -11.868898 -11.868898 0.00051122422 0.002731664 -0.0013206935 0.00012270212 -11.868898 0 411400 -11.868898 -11.868898 1.6763132e-05 2.3809487e-06 3.2153165e-05 1.5755282e-05 -11.868898 0 411423 -11.868898 -11.868898 7.972643e-08 4.1891384e-08 8.3967744e-08 1.1332016e-07 -11.868898 0 Loop time of 0.676064 on 1 procs for 356 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8687723799 -11.8688984273 -11.8688984273 Force two-norm initial, final = 0.0517659 5.79319e-09 Force max component initial, final = 0.0478344 1.19523e-09 Final line search alpha, max atom move = 0.5 5.97615e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56739 | 0.56739 | 0.56739 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.41 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.07 Other | | 0.08504 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411423 -11.866941 -11.866941 23.870967 -9.7690858 8.1256533 73.256333 -11.866941 0 411500 -11.866997 -11.866997 -0.33397154 -2.8271126 -0.86896363 2.6941616 -11.866997 0 411600 -11.866998 -11.866998 -0.79247232 -0.97652532 -1.2143239 -0.18656777 -11.866998 0 411700 -11.866998 -11.866998 -0.10702473 0.1853838 -0.15578364 -0.35067436 -11.866998 0 411800 -11.866998 -11.866998 -0.015811334 -0.023133921 -0.01291301 -0.011387072 -11.866998 0 411900 -11.866998 -11.866998 -2.8752027e-06 4.0782545e-06 4.2719436e-06 -1.6975806e-05 -11.866998 0 411946 -11.866998 -11.866998 4.1387935e-07 -6.4890354e-07 1.5266296e-06 3.6391199e-07 -11.866998 0 Loop time of 0.948106 on 1 procs for 523 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.866940578 -11.8669980493 -11.8669980493 Force two-norm initial, final = 0.0355574 1.13261e-09 Force max component initial, final = 0.0329856 6.87495e-10 Final line search alpha, max atom move = 0.5 3.43747e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80334 | 0.80334 | 0.80334 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036383 | 0.036383 | 0.036383 | 0.0 | 3.84 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.08 Other | | 0.1075 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411946 -11.866036 -11.866036 11.832671 -3.0575105 3.2871414 35.268381 -11.866036 0 412000 -11.86605 -11.86605 0.83041581 0.18909683 1.8674094 0.43474114 -11.86605 0 412100 -11.86605 -11.86605 0.0010015138 0.00061242475 0.0019055986 0.00048651801 -11.86605 0 412200 -11.86605 -11.86605 6.8531499e-06 -3.7205634e-05 3.5766895e-05 2.1998188e-05 -11.86605 0 412300 -11.86605 -11.86605 2.7655616e-09 -2.2945898e-08 -1.1594724e-08 4.2837307e-08 -11.86605 0 412386 -11.86605 -11.86605 4.6642082e-08 1.3519289e-07 3.3661008e-08 -2.892765e-08 -11.86605 0 Loop time of 0.830203 on 1 procs for 440 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 = -11.866035585 -11.8660499206 -11.8660499206 Force two-norm initial, final = 0.0170752 6.50788e-11 Force max component initial, final = 0.0158828 6.08877e-11 Final line search alpha, max atom move = 1 6.08877e-11 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68995 | 0.68995 | 0.68995 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.1096 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 412386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412386 -11.866049 -11.866049 -0.99648515 -0.81034279 -1.1919979 -0.98711473 -11.866049 0 412400 -11.866049 -11.866049 0.05028815 0.045959577 0.10763249 -0.0027276206 -11.866049 0 412500 -11.866049 -11.866049 -0.00066330665 0.024811727 -0.0067548036 -0.020046843 -11.866049 0 412600 -11.866049 -11.866049 -0.0026731375 -0.00081686907 -0.00084169628 -0.0063608471 -11.866049 0 412700 -11.866049 -11.866049 -0.0012892387 -0.0018301213 -0.00085350558 -0.0011840892 -11.866049 0 412774 -11.866049 -11.866049 -0.0001517392 -0.00018014376 -0.00012296816 -0.00015210567 -11.866049 0 Loop time of 0.710073 on 1 procs for 388 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 = -11.8660486084 -11.8660486123 -11.8660486123 Force two-norm initial, final = 0.000788056 1.77357e-07 Force max component initial, final = 0.000536846 8.11319e-08 Final line search alpha, max atom move = 1 8.11319e-08 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59427 | 0.59427 | 0.59427 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 3.62 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.07 Other | | 0.08943 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 412774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412774 -11.866985 -11.866985 -11.197279 4.9536766 -4.2429989 -34.302516 -11.866985 0 412800 -11.866997 -11.866997 0.43211741 0.94464153 0.57286917 -0.22115847 -11.866997 0 412900 -11.866998 -11.866998 0.12076472 -0.2809025 0.14082155 0.50237511 -11.866998 0 413000 -11.866998 -11.866998 0.14144414 0.13345432 0.094575361 0.19630272 -11.866998 0 413100 -11.866998 -11.866998 0.020693827 0.040476311 0.0072193279 0.014385843 -11.866998 0 413156 -11.866998 -11.866998 0.00018203009 -5.6894188e-05 -0.0002164795 0.00081946397 -11.866998 0 Loop time of 0.725015 on 1 procs for 382 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 = -11.8669847385 -11.8669983137 -11.8669983137 Force two-norm initial, final = 0.0167149 1.39375e-06 Force max component initial, final = 0.0154489 3.69065e-07 Final line search alpha, max atom move = 1 3.69065e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62249 | 0.62249 | 0.62249 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 3.49 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.0766 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413156 -11.868844 -11.868844 -22.350509 8.8086628 -7.3041369 -68.556051 -11.868844 0 413200 -11.868897 -11.868897 -2.4504893 0.18657867 -4.2897091 -3.2483375 -11.868897 0 413300 -11.868898 -11.868898 -0.20796294 -0.05638816 -0.252987 -0.31451367 -11.868898 0 413400 -11.868898 -11.868898 -0.062537563 -0.11779512 -0.050280121 -0.019537451 -11.868898 0 413500 -11.868898 -11.868898 -0.00058546821 7.1705762e-05 0.00044708494 -0.0022751953 -11.868898 0 413600 -11.868898 -11.868898 1.1644305e-05 8.1652496e-05 -4.5214004e-05 -1.5055775e-06 -11.868898 0 413700 -11.868898 -11.868898 3.6351263e-06 -2.0643094e-05 2.9122987e-05 2.425486e-06 -11.868898 0 413800 -11.868898 -11.868898 7.0004298e-09 -2.3416636e-08 4.1914975e-08 2.5029504e-09 -11.868898 0 413900 -11.868898 -11.868898 9.4224244e-10 9.2921812e-09 -1.6535249e-08 1.0069795e-08 -11.868898 0 413952 -11.868898 -11.868898 -1.2962917e-09 -6.126992e-10 -3.1185209e-09 -1.5765496e-10 -11.868898 0 Loop time of 1.44188 on 1 procs for 796 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 = -11.8688441402 -11.8688984488 -11.8688984488 Force two-norm initial, final = 0.0332521 1.4833e-12 Force max component initial, final = 0.0308736 1.40422e-12 Final line search alpha, max atom move = 1 1.40422e-12 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 83.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052273 | 0.052273 | 0.052273 | 0.0 | 3.63 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.07 Other | | 0.1869 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413952 -11.87163 -11.87163 -32.057528 12.153422 -10.469084 -97.856921 -11.87163 0 414000 -11.871746 -11.871746 -0.49166486 -0.53517606 -0.39843598 -0.54138254 -11.871746 0 414100 -11.871748 -11.871748 0.074949952 0.20864946 -0.023813277 0.040013674 -11.871748 0 414200 -11.871748 -11.871748 0.0053665661 0.0094877495 0.00084993233 0.0057620165 -11.871748 0 414300 -11.871748 -11.871748 0.00019573773 0.00070486641 -0.00029590739 0.00017825417 -11.871748 0 414346 -11.871748 -11.871748 9.2783973e-05 5.1575357e-05 -3.1520597e-05 0.00025829716 -11.871748 0 Loop time of 0.758323 on 1 procs for 394 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 = -11.8716302268 -11.8717484693 -11.8717484693 Force two-norm initial, final = 0.0476267 1.53414e-07 Force max component initial, final = 0.0440627 1.16306e-07 Final line search alpha, max atom move = 1 1.16306e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6322 | 0.6322 | 0.6322 | 0.0 | 83.37 Neigh | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 0.40 Comm | 0.027298 | 0.027298 | 0.027298 | 0.0 | 3.60 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.09509 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 414346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414346 -11.875333 -11.875333 -42.496343 14.354092 -14.234775 -127.60835 -11.875333 0 414400 -11.875534 -11.875534 1.0965836 9.7951861 -0.28623114 -6.2192041 -11.875534 0 414500 -11.875538 -11.875538 0.019062479 0.13481169 0.034834941 -0.1124592 -11.875538 0 414600 -11.875538 -11.875538 0.013955813 -0.020013109 0.10254526 -0.040664711 -11.875538 0 414700 -11.875538 -11.875538 3.6181607e-05 2.7828993e-05 0.00045834999 -0.00037763416 -11.875538 0 414800 -11.875538 -11.875538 -0.00034160036 0.00061754638 -0.00068518169 -0.00095716577 -11.875538 0 414900 -11.875538 -11.875538 6.020469e-07 -2.4966525e-06 2.9379611e-08 4.2734136e-06 -11.875538 0 414986 -11.875538 -11.875538 -2.2877989e-08 -1.8814619e-08 -2.2952394e-08 -2.6866954e-08 -11.875538 0 Loop time of 1.34709 on 1 procs for 640 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8753330097 -11.8755380399 -11.8755380399 Force two-norm initial, final = 0.0620777 2.28688e-11 Force max component initial, final = 0.0574473 1.20952e-11 Final line search alpha, max atom move = 1 1.20952e-11 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043898 | 0.043898 | 0.043898 | 0.0 | 3.26 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.1675 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 414986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414986 -11.879925 -11.879925 -49.94812 19.16974 -16.239361 -152.77474 -11.879925 0 415000 -11.880186 -11.880186 13.093531 49.616565 -24.797231 14.46126 -11.880186 0 415100 -11.880228 -11.880228 -0.030498774 -0.039728948 -0.082123145 0.03035577 -11.880228 0 415200 -11.880228 -11.880228 0.042667706 0.066150907 -0.18832814 0.25018035 -11.880228 0 415300 -11.880228 -11.880228 0.0006870049 -6.2017436e-05 0.0010096657 0.0011133664 -11.880228 0 415341 -11.880228 -11.880228 5.698226e-07 1.0632855e-05 -1.4599121e-05 5.6757341e-06 -11.880228 0 Loop time of 0.703046 on 1 procs for 355 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8799250821 -11.8802284669 -11.8802284669 Force two-norm initial, final = 0.0744927 1.06018e-07 Force max component initial, final = 0.0687582 2.05233e-08 Final line search alpha, max atom move = 0.5 1.02617e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58103 | 0.58103 | 0.58103 | 0.0 | 82.64 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 1.71 Comm | 0.040541 | 0.040541 | 0.040541 | 0.0 | 5.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.07 Other | | 0.06885 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 9 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 : 415341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415341 -11.885304 -11.885304 -57.791816 21.172828 -19.621324 -174.92695 -11.885304 0 415400 -11.885704 -11.885704 -1.0374526 -8.1972711 0.94249106 4.1424224 -11.885704 0 415500 -11.885708 -11.885708 0.06847943 0.21621393 -0.041506479 0.030730839 -11.885708 0 415600 -11.885708 -11.885708 0.0095950568 0.040156439 0.011959042 -0.023330311 -11.885708 0 415696 -11.885708 -11.885708 -1.3590118e-06 -1.4006378e-05 -5.7824412e-05 6.7753755e-05 -11.885708 0 Loop time of 0.788167 on 1 procs for 355 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8853043017 -11.8857084684 -11.8857084684 Force two-norm initial, final = 0.0853238 2.81114e-07 Force max component initial, final = 0.0787031 5.55197e-08 Final line search alpha, max atom move = 0.5 2.77598e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66077 | 0.66077 | 0.66077 | 0.0 | 83.84 Neigh | 0.0055258 | 0.0055258 | 0.0055258 | 0.0 | 0.70 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 2.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.09794 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 4 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 : 415696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415696 -11.891266 -11.891266 -63.906274 22.094176 -23.040182 -190.77282 -11.891266 0 415700 -11.891558 -11.891558 66.592979 77.324711 134.13282 -11.678598 -11.891558 0 415800 -11.891748 -11.891748 -4.3658215 -6.1167297 -3.2186221 -3.7621127 -11.891748 0 415900 -11.891749 -11.891749 -0.073526161 -0.031023719 -0.12338712 -0.066167648 -11.891749 0 416000 -11.891749 -11.891749 -0.010023738 -0.0030503492 -0.02042007 -0.0066007965 -11.891749 0 416100 -11.891749 -11.891749 0.00012472667 -5.0384744e-05 0.00031121587 0.00011334888 -11.891749 0 416200 -11.891749 -11.891749 0.00010994998 -7.1115068e-06 0.00023471168 0.00010224977 -11.891749 0 416300 -11.891749 -11.891749 3.4350715e-07 7.4125169e-08 7.1653596e-07 2.3986032e-07 -11.891749 0 416400 -11.891749 -11.891749 -1.6008006e-09 -1.7753151e-08 -5.3149737e-08 6.6100485e-08 -11.891749 0 416500 -11.891749 -11.891749 5.8669576e-10 -4.9669006e-11 9.3419412e-10 8.7556217e-10 -11.891749 0 416511 -11.891749 -11.891749 -9.7856871e-11 -7.9852926e-10 -1.0214143e-09 1.526373e-09 -11.891749 0 Loop time of 1.44619 on 1 procs for 815 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 = -11.8912662578 -11.8917488656 -11.8917488656 Force two-norm initial, final = 0.0930305 9.38422e-13 Force max component initial, final = 0.0858013 6.86529e-13 Final line search alpha, max atom move = 1 6.86529e-13 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072536 | 0.072536 | 0.072536 | 0.0 | 5.02 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1616 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416511 -11.897423 -11.897423 -63.592092 23.175434 -24.76836 -189.18335 -11.897423 0 416600 -11.89791 -11.89791 -2.476736 2.7562638 -11.03246 0.84598862 -11.89791 0 416700 -11.897913 -11.897913 0.48833142 1.4306925 0.39844545 -0.36414372 -11.897913 0 416800 -11.897913 -11.897913 -0.17630113 -0.062166135 -0.20275195 -0.26398529 -11.897913 0 416900 -11.897913 -11.897913 -0.0073544716 -0.0035925349 -0.0057096223 -0.012761258 -11.897913 0 417000 -11.897913 -11.897913 -0.0030255426 -0.0027002309 -0.0010081897 -0.0053682072 -11.897913 0 417100 -11.897913 -11.897913 -0.00010249096 -0.00023270017 3.2886687e-05 -0.00010765941 -11.897913 0 417200 -11.897913 -11.897913 -1.3118234e-06 -3.025806e-06 -1.3921847e-06 4.8252053e-07 -11.897913 0 417217 -11.897913 -11.897913 -6.4252594e-09 1.0877459e-07 -7.6532774e-08 -5.1517592e-08 -11.897913 0 Loop time of 1.3869 on 1 procs for 706 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8974231741 -11.8979129115 -11.8979129115 Force two-norm initial, final = 0.0926354 1.07188e-09 Force max component initial, final = 0.0850528 2.0738e-10 Final line search alpha, max atom move = 0.5 1.0369e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050569 | 0.050569 | 0.050569 | 0.0 | 3.65 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.08 Other | | 0.1775 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417217 -11.903082 -11.903082 -57.685826 22.345386 -25.528378 -169.87449 -11.903082 0 417300 -11.903481 -11.903481 -0.4785331 -0.27353877 2.0439041 -3.2059647 -11.903481 0 417400 -11.903481 -11.903481 -0.10275379 -0.57746891 -0.17141777 0.4406253 -11.903481 0 417500 -11.903481 -11.903481 0.063874336 0.035913683 0.069650303 0.086059023 -11.903481 0 417600 -11.903481 -11.903481 0.010249582 0.0026547682 0.009647056 0.018446921 -11.903481 0 417700 -11.903481 -11.903481 1.8419192e-05 3.4056488e-05 -0.00010004394 0.00012124503 -11.903481 0 417780 -11.903481 -11.903481 -4.1429554e-07 -6.8375225e-06 -1.1932581e-05 1.7527217e-05 -11.903481 0 Loop time of 0.949604 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.90308177 -11.903481367 -11.903481367 Force two-norm initial, final = 0.0835324 1.01132e-08 Force max component initial, final = 0.0763429 7.87742e-09 Final line search alpha, max atom move = 1 7.87742e-09 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.799 | 0.799 | 0.799 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 3.95 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.08 Other | | 0.1122 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417780 -11.907277 -11.907277 -41.941339 20.052895 -22.889255 -122.98766 -11.907277 0 417800 -11.907466 -11.907466 12.463748 12.288988 11.664103 13.438154 -11.907466 0 417900 -11.907484 -11.907484 1.1145374 1.5642099 0.26289078 1.5165116 -11.907484 0 418000 -11.907485 -11.907485 0.079083371 0.43675615 0.13606069 -0.33556672 -11.907485 0 418100 -11.907485 -11.907485 0.026411763 -0.019241294 0.028026514 0.07045007 -11.907485 0 418200 -11.907485 -11.907485 0.013218586 0.0040445582 0.016992851 0.01861835 -11.907485 0 418300 -11.907485 -11.907485 -0.00052016964 -0.0009293835 -6.0392855e-05 -0.00057073256 -11.907485 0 418400 -11.907485 -11.907485 1.4315096e-05 4.1145166e-05 2.827691e-05 -2.6476787e-05 -11.907485 0 418500 -11.907485 -11.907485 5.8522499e-06 2.1779743e-06 5.7197337e-06 9.6590418e-06 -11.907485 0 418600 -11.907485 -11.907485 6.9843057e-07 6.1595367e-07 8.1627475e-07 6.6306329e-07 -11.907485 0 418672 -11.907485 -11.907485 5.6056183e-09 6.8937394e-09 2.9977738e-10 9.6233382e-09 -11.907485 0 Loop time of 2.14866 on 1 procs for 892 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9072772662 -11.9074852595 -11.9074852595 Force two-norm initial, final = 0.0610839 7.26793e-12 Force max component initial, final = 0.055253 4.3236e-12 Final line search alpha, max atom move = 1 4.3236e-12 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 79.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064696 | 0.064696 | 0.064696 | 0.0 | 3.01 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.05 Other | | 0.3702 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418672 -11.908898 -11.908898 -14.711653 17.458396 -16.54028 -45.053076 -11.908898 0 418700 -11.908925 -11.908925 0.49654442 -0.93669925 7.8352727 -5.4089402 -11.908925 0 418800 -11.908927 -11.908927 0.013029333 -0.042647898 0.10820766 -0.026471764 -11.908927 0 418900 -11.908927 -11.908927 1.4277225e-05 -1.8307657e-05 2.4180843e-05 3.695849e-05 -11.908927 0 419000 -11.908927 -11.908927 2.284761e-06 1.3538167e-05 -4.9193461e-06 -1.7645384e-06 -11.908927 0 419100 -11.908927 -11.908927 1.3426465e-07 1.3876799e-07 2.4644492e-07 1.758104e-08 -11.908927 0 419200 -11.908927 -11.908927 -6.92454e-09 4.1328303e-09 4.206596e-10 -2.532711e-08 -11.908927 0 419300 -11.908927 -11.908927 9.2818194e-11 1.8774659e-10 1.4773017e-10 -5.7022173e-11 -11.908927 0 419361 -11.908927 -11.908927 -2.5283256e-10 -9.7261761e-11 -1.1003427e-10 -5.5120166e-10 -11.908927 0 Loop time of 1.22393 on 1 procs for 689 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 = -11.9088981577 -11.9089266092 -11.9089266092 Force two-norm initial, final = 0.0244048 3.44889e-13 Force max component initial, final = 0.0202357 2.4758e-13 Final line search alpha, max atom move = 1 2.4758e-13 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046131 | 0.046131 | 0.046131 | 0.0 | 3.77 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.08 Other | | 0.1627 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 419361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419361 -11.907242 -11.907242 18.63194 11.208644 -7.7701343 52.457311 -11.907242 0 419400 -11.907276 -11.907276 5.0091704 5.0931055 8.4743394 1.4600662 -11.907276 0 419500 -11.907276 -11.907276 -0.014847161 0.027442146 0.032097363 -0.10408099 -11.907276 0 419600 -11.907276 -11.907276 0.0014255968 -0.00094940539 -0.00081107001 0.0060372658 -11.907276 0 419700 -11.907276 -11.907276 -0.00013877428 -6.0750191e-05 1.8432309e-05 -0.00037400496 -11.907276 0 419716 -11.907276 -11.907276 -3.2459233e-07 1.6667828e-05 -8.9261139e-06 -8.7154908e-06 -11.907276 0 Loop time of 0.724428 on 1 procs for 355 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.907241625 -11.9072763871 -11.9072763871 Force two-norm initial, final = 0.0261399 4.35545e-08 Force max component initial, final = 0.0235595 8.47964e-09 Final line search alpha, max atom move = 0.5 4.23982e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60075 | 0.60075 | 0.60075 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 3.31 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.06 Other | | 0.09911 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419716 -11.902549 -11.902549 52.209597 4.6642444 1.747696 150.21685 -11.902549 0 419800 -11.902816 -11.902816 4.0628077 4.7430468 1.8511841 5.5941922 -11.902816 0 419900 -11.902818 -11.902818 0.6207233 0.85878191 1.0390928 -0.035704808 -11.902818 0 420000 -11.902818 -11.902818 0.17576915 0.14268727 0.098341238 0.28627895 -11.902818 0 420100 -11.902818 -11.902818 0.0044896961 -0.0036184943 0.0081582841 0.0089292986 -11.902818 0 420200 -11.902818 -11.902818 9.9015859e-06 -3.6535572e-05 5.030657e-05 1.5933759e-05 -11.902818 0 420300 -11.902818 -11.902818 1.3090077e-06 1.0981538e-06 1.4687154e-06 1.3601539e-06 -11.902818 0 420335 -11.902818 -11.902818 -8.7294752e-08 7.5104709e-08 2.3337465e-08 -3.6032643e-07 -11.902818 0 Loop time of 1.13751 on 1 procs for 619 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 = -11.9025486357 -11.9028183712 -11.9028183712 Force two-norm initial, final = 0.0727789 1.96931e-10 Force max component initial, final = 0.0674713 1.61834e-10 Final line search alpha, max atom move = 1 1.61834e-10 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94912 | 0.94912 | 0.94912 | 0.0 | 83.44 Neigh | 0.010796 | 0.010796 | 0.010796 | 0.0 | 0.95 Comm | 0.041911 | 0.041911 | 0.041911 | 0.0 | 3.68 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1347 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 9 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 : 420335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420335 -11.895907 -11.895907 76.002199 -5.1903064 9.1106099 224.08629 -11.895907 0 420400 -11.896468 -11.896468 -1.862297 -15.341432 0.67116829 9.0833731 -11.896468 0 420500 -11.896475 -11.896475 0.016099086 0.12953833 -0.56419955 0.48295848 -11.896475 0 420600 -11.896475 -11.896475 0.02593748 0.039805363 0.00068645682 0.037320619 -11.896475 0 420700 -11.896475 -11.896475 0.003115136 0.0016391306 0.0003288301 0.0073774474 -11.896475 0 420800 -11.896475 -11.896475 -0.00091225868 -0.00080344636 -0.00082363061 -0.0011096991 -11.896475 0 420900 -11.896475 -11.896475 0.00037977679 0.00085791434 0.00041684116 -0.00013542515 -11.896475 0 421000 -11.896475 -11.896475 4.3290395e-06 -0.00010799446 -5.6122071e-05 0.00017710365 -11.896475 0 421100 -11.896475 -11.896475 1.512253e-06 6.8282099e-06 3.0665123e-06 -5.3579632e-06 -11.896475 0 421110 -11.896475 -11.896475 -6.5505832e-08 -2.1188809e-07 -3.574226e-08 5.1112849e-08 -11.896475 0 Loop time of 1.33081 on 1 procs for 775 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.895906569 -11.896474746 -11.896474746 Force two-norm initial, final = 0.108486 2.64522e-10 Force max component initial, final = 0.100677 9.52446e-11 Final line search alpha, max atom move = 0.5 4.76223e-11 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050935 | 0.050935 | 0.050935 | 0.0 | 3.83 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.08 Other | | 0.1466 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421110 -11.888534 -11.888534 88.696152 -9.9269526 13.313432 262.70198 -11.888534 0 421200 -11.889286 -11.889286 -1.765564 0.83244094 -1.7702595 -4.3588733 -11.889286 0 421300 -11.889289 -11.889289 0.63678022 -0.2461616 -0.19741381 2.3539161 -11.889289 0 421400 -11.889289 -11.889289 0.065464254 0.079936665 0.087626361 0.028829736 -11.889289 0 421500 -11.889289 -11.889289 0.001371649 0.0025759633 0.0024383161 -0.00089933239 -11.889289 0 421600 -11.889289 -11.889289 -0.00014821292 -0.00020362927 -0.0001189478 -0.00012206171 -11.889289 0 421700 -11.889289 -11.889289 1.9833632e-06 -1.0213401e-06 2.4950544e-06 4.4763753e-06 -11.889289 0 421733 -11.889289 -11.889289 4.1756837e-07 4.5039781e-07 1.8584695e-07 6.1646035e-07 -11.889289 0 Loop time of 1.10442 on 1 procs for 623 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 = -11.8885343061 -11.8892888838 -11.8892888838 Force two-norm initial, final = 0.127156 3.97993e-10 Force max component initial, final = 0.118071 2.77047e-10 Final line search alpha, max atom move = 1 2.77047e-10 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8946 | 0.8946 | 0.8946 | 0.0 | 81.00 Neigh | 0.013326 | 0.013326 | 0.013326 | 0.0 | 1.21 Comm | 0.041832 | 0.041832 | 0.041832 | 0.0 | 3.79 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.08 Other | | 0.1536 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 421733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421733 -11.881293 -11.881293 89.398444 -15.985507 14.67866 269.50218 -11.881293 0 421800 -11.882064 -11.882064 0.16441758 1.7959784 1.2349206 -2.5376463 -11.882064 0 421900 -11.882073 -11.882073 -0.011698755 0.084665203 -0.06979872 -0.049962747 -11.882073 0 422000 -11.882073 -11.882073 0.00049718502 0.00098345755 -0.00038196791 0.00089006541 -11.882073 0 422100 -11.882073 -11.882073 0.00011842853 0.00016819736 6.6070051e-05 0.00012101818 -11.882073 0 422140 -11.882073 -11.882073 7.1820746e-06 3.0477469e-07 6.8871911e-07 2.055273e-05 -11.882073 0 Loop time of 0.79517 on 1 procs for 407 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 = -11.8812926425 -11.8820730836 -11.8820730836 Force two-norm initial, final = 0.130485 9.59906e-09 Force max component initial, final = 0.121182 9.24104e-09 Final line search alpha, max atom move = 1 9.24104e-09 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65456 | 0.65456 | 0.65456 | 0.0 | 82.32 Neigh | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.31 Comm | 0.028823 | 0.028823 | 0.028823 | 0.0 | 3.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.1086 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 2 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 : 422140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422140 -11.878919 -11.878919 35.842454 8.0629115 -9.2356729 108.70012 -11.878919 0 422200 -11.879051 -11.879051 -1.5527955 -1.0241017 -0.59908211 -3.0352028 -11.879051 0 422300 -11.879053 -11.879053 0.24407002 0.019848846 0.28253864 0.42982257 -11.879053 0 422400 -11.879053 -11.879053 -0.018489188 -0.026327338 -0.024415463 -0.0047247636 -11.879053 0 422500 -11.879053 -11.879053 -0.0064435042 -0.0081203347 -0.0048210487 -0.0063891291 -11.879053 0 422600 -11.879053 -11.879053 5.4860461e-05 8.9782791e-06 5.5739559e-05 9.9863545e-05 -11.879053 0 422700 -11.879053 -11.879053 -3.5731718e-07 -1.2621283e-06 1.3844552e-06 -1.1942785e-06 -11.879053 0 422800 -11.879053 -11.879053 -1.943847e-09 -9.6045074e-09 7.3333986e-10 3.0396264e-09 -11.879053 0 422821 -11.879053 -11.879053 -1.4771969e-09 -6.6078491e-10 -1.0785443e-09 -2.6922614e-09 -11.879053 0 Loop time of 1.34276 on 1 procs for 681 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8789187189 -11.8790532483 -11.8790532483 Force two-norm initial, final = 0.0527058 1.60458e-12 Force max component initial, final = 0.0489001 1.21112e-12 Final line search alpha, max atom move = 1 1.21112e-12 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 3.56 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.1597 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422821 -11.871532 -11.871532 85.932697 -17.326258 11.275513 263.84884 -11.871532 0 422900 -11.872253 -11.872253 12.350663 21.395859 2.4513233 13.204807 -11.872253 0 423000 -11.872257 -11.872257 1.1809478 0.9891599 0.31932598 2.2343576 -11.872257 0 423100 -11.872258 -11.872258 0.69391114 1.4778595 -0.044691617 0.64856555 -11.872258 0 423200 -11.872258 -11.872258 0.0096998663 -0.023192158 -0.008958725 0.061250482 -11.872258 0 423300 -11.872258 -11.872258 0.00027289153 -3.3989758e-05 -0.0027984382 0.0036511025 -11.872258 0 423400 -11.872258 -11.872258 1.5924855e-06 -1.4415224e-05 2.3052316e-05 -3.8596356e-06 -11.872258 0 423410 -11.872258 -11.872258 2.3624326e-06 8.7411708e-06 -6.2648227e-06 4.6109498e-06 -11.872258 0 Loop time of 1.06682 on 1 procs for 589 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 = -11.8715319087 -11.8722579476 -11.8722579476 Force two-norm initial, final = 0.127392 5.52587e-09 Force max component initial, final = 0.11872 3.93534e-09 Final line search alpha, max atom move = 1 3.93534e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91356 | 0.91356 | 0.91356 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 3.58 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.07 Other | | 0.1141 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423410 -11.86575 -11.86575 74.741052 -18.063096 10.087238 232.19902 -11.86575 0 423500 -11.866319 -11.866319 -1.6792502 -3.0121239 -0.51018963 -1.515437 -11.866319 0 423600 -11.86632 -11.86632 -0.027336647 0.094074691 0.038465473 -0.21455011 -11.86632 0 423700 -11.86632 -11.86632 -0.0093408329 -0.020827183 -0.010881716 0.0036864002 -11.86632 0 423783 -11.86632 -11.86632 -0.00021521978 -8.5562153e-05 -0.00036195469 -0.00019814251 -11.86632 0 Loop time of 0.679507 on 1 procs for 373 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8657497957 -11.8663200755 -11.8663200755 Force two-norm initial, final = 0.112177 6.78646e-07 Force max component initial, final = 0.104529 1.63003e-07 Final line search alpha, max atom move = 0.5 8.15017e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56969 | 0.56969 | 0.56969 | 0.0 | 83.84 Neigh | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 0.44 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 3.98 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.07915 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 2 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 : 423783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423783 -11.860904 -11.860904 62.907787 -17.480735 9.421541 196.78255 -11.860904 0 423800 -11.861258 -11.861258 -14.270738 -18.082687 16.071273 -40.800801 -11.861258 0 423900 -11.861316 -11.861316 -0.74654555 -1.124481 0.40493152 -1.5200871 -11.861316 0 424000 -11.861316 -11.861316 -0.053551881 0.033225834 -0.042369348 -0.15151213 -11.861316 0 424100 -11.861316 -11.861316 -0.0049538122 0.00082983813 -0.0057032305 -0.009988044 -11.861316 0 424145 -11.861316 -11.861316 -0.000156925 -0.00022688446 -0.00010720424 -0.00013668629 -11.861316 0 Loop time of 0.589547 on 1 procs for 362 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 = -11.8609035001 -11.8613159248 -11.8613159248 Force two-norm initial, final = 0.0951105 1.30192e-06 Force max component initial, final = 0.0886237 3.3782e-07 Final line search alpha, max atom move = 0.5 1.6891e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49797 | 0.49797 | 0.49797 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 3.87 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.07 Other | | 0.0682 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 424145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424145 -11.856984 -11.856984 51.202581 -14.731955 7.3711295 160.96857 -11.856984 0 424200 -11.857258 -11.857258 2.0065385 0.52635851 3.4792279 2.0140292 -11.857258 0 424300 -11.857261 -11.857261 0.45090415 0.55096721 1.1907235 -0.38897828 -11.857261 0 424400 -11.857261 -11.857261 0.14654823 0.13126558 0.33234591 -0.023966788 -11.857261 0 424500 -11.857261 -11.857261 0.023929093 0.017503458 0.02734517 0.026938651 -11.857261 0 424600 -11.857261 -11.857261 -0.0095443509 -0.0092726149 -0.0083760606 -0.010984377 -11.857261 0 424700 -11.857261 -11.857261 2.7392041e-05 -3.8227159e-05 5.9544834e-05 6.0858447e-05 -11.857261 0 424800 -11.857261 -11.857261 9.0298899e-08 -1.5952482e-07 4.9624499e-07 -6.5823477e-08 -11.857261 0 424811 -11.857261 -11.857261 1.2864568e-08 2.9489557e-08 -3.2843392e-08 4.194754e-08 -11.857261 0 Loop time of 1.12192 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 = -11.8569835664 -11.8572608884 -11.8572608884 Force two-norm initial, final = 0.0777109 3.36726e-11 Force max component initial, final = 0.0725213 1.88986e-11 Final line search alpha, max atom move = 1 1.88986e-11 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94338 | 0.94338 | 0.94338 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045381 | 0.045381 | 0.045381 | 0.0 | 4.04 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.08 Other | | 0.132 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424811 -11.853974 -11.853974 39.408778 -11.444316 5.7360485 123.9346 -11.853974 0 424900 -11.854138 -11.854138 2.014156 1.5104825 0.65040811 3.8815775 -11.854138 0 425000 -11.85414 -11.85414 1.1248343 1.3260593 0.70763886 1.3408045 -11.85414 0 425100 -11.85414 -11.85414 0.70284448 0.87885446 0.53391061 0.69576838 -11.85414 0 425200 -11.85414 -11.85414 0.012081597 -0.0004825573 0.0062345239 0.030492826 -11.85414 0 425300 -11.85414 -11.85414 0.00049254782 0.00025158652 0.00058489815 0.00064115879 -11.85414 0 425400 -11.85414 -11.85414 1.6196936e-05 1.7436851e-05 2.4397418e-05 6.7565398e-06 -11.85414 0 425500 -11.85414 -11.85414 1.035843e-08 1.0389511e-08 5.0102078e-09 1.567557e-08 -11.85414 0 425546 -11.85414 -11.85414 6.6505717e-10 3.6741179e-09 -1.0760774e-08 9.0818279e-09 -11.85414 0 Loop time of 1.2573 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8539740594 -11.8541402131 -11.8541402131 Force two-norm initial, final = 0.0598002 6.64589e-12 Force max component initial, final = 0.0558539 4.85066e-12 Final line search alpha, max atom move = 1 4.85066e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050497 | 0.050497 | 0.050497 | 0.0 | 4.02 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.08 Other | | 0.1484 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425546 -11.851851 -11.851851 26.665498 -10.573937 3.5907446 86.979686 -11.851851 0 425600 -11.851933 -11.851933 0.9709279 0.84908038 0.49860661 1.5650967 -11.851933 0 425700 -11.851934 -11.851934 0.042077472 0.25187404 -0.20131317 0.07567154 -11.851934 0 425800 -11.851934 -11.851934 0.00026167606 0.00083772484 -0.00053284707 0.00048015039 -11.851934 0 425900 -11.851934 -11.851934 1.2396189e-08 -3.0164188e-07 5.135182e-07 -1.7468776e-07 -11.851934 0 425908 -11.851934 -11.851934 1.221707e-09 2.126141e-07 -1.2420079e-07 -8.4748192e-08 -11.851934 0 Loop time of 0.721979 on 1 procs for 362 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.851850734 -11.8519340127 -11.8519340127 Force two-norm initial, final = 0.0420682 2.20383e-09 Force max component initial, final = 0.039209 3.90934e-10 Final line search alpha, max atom move = 0.5 1.95467e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62291 | 0.62291 | 0.62291 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 3.50 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.07 Other | | 0.07316 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425908 -11.850589 -11.850589 17.332651 -3.812231 2.8155401 52.994642 -11.850589 0 426000 -11.850619 -11.850619 0.042439745 0.14794818 0.045541246 -0.06617019 -11.850619 0 426100 -11.850619 -11.850619 -0.0095284204 -0.016254044 -0.0088578979 -0.0034733194 -11.850619 0 426200 -11.850619 -11.850619 7.5985972e-05 8.3237342e-05 8.0625034e-05 6.409554e-05 -11.850619 0 426263 -11.850619 -11.850619 5.1090247e-09 8.5226884e-08 -2.1121756e-07 1.4131775e-07 -11.850619 0 Loop time of 0.70095 on 1 procs for 355 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8505887958 -11.850619235 -11.850619235 Force two-norm initial, final = 0.025462 2.54883e-09 Force max component initial, final = 0.0238932 6.20024e-10 Final line search alpha, max atom move = 0.5 3.10012e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60563 | 0.60563 | 0.60563 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024417 | 0.024417 | 0.024417 | 0.0 | 3.48 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.0703 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426263 -11.850181 -11.850181 4.9233843 -1.9840251 0.607447 16.146731 -11.850181 0 426300 -11.850184 -11.850184 0.18472417 0.46775476 0.074445962 0.011971793 -11.850184 0 426400 -11.850184 -11.850184 0.0013206123 -0.00029162831 0.0030657359 0.0011877291 -11.850184 0 426500 -11.850184 -11.850184 0.00083701272 0.0024308762 -0.0027990972 0.0028792591 -11.850184 0 426600 -11.850184 -11.850184 6.492399e-05 0.0001198892 0.00012462884 -4.9746063e-05 -11.850184 0 426700 -11.850184 -11.850184 1.0241173e-06 7.5968751e-07 7.7157377e-07 1.5410907e-06 -11.850184 0 426770 -11.850184 -11.850184 3.813099e-06 2.7248651e-06 3.3174315e-06 5.3970005e-06 -11.850184 0 Loop time of 1.27889 on 1 procs for 507 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8501810879 -11.8501842768 -11.8501842768 Force two-norm initial, final = 0.007853 3.2266e-09 Force max component initial, final = 0.00728074 2.43357e-09 Final line search alpha, max atom move = 1 2.43357e-09 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048698 | 0.048698 | 0.048698 | 0.0 | 3.81 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.05 Other | | 0.1394 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426770 -11.85062 -11.85062 -5.0236655 2.0864982 -0.76092584 -16.396569 -11.85062 0 426800 -11.850623 -11.850623 1.9503426 2.4249612 0.95624057 2.4698259 -11.850623 0 426900 -11.850623 -11.850623 0.067665516 0.028647194 0.062372307 0.11197705 -11.850623 0 427000 -11.850623 -11.850623 0.012544127 0.0054789169 0.015007706 0.017145759 -11.850623 0 427091 -11.850623 -11.850623 -0.0018356436 -0.0023800696 -0.0020561711 -0.00107069 -11.850623 0 Loop time of 0.515455 on 1 procs for 321 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 = -11.8506200867 -11.8506232257 -11.8506232257 Force two-norm initial, final = 0.00793851 1.50339e-06 Force max component initial, final = 0.00739364 1.07319e-06 Final line search alpha, max atom move = 1 1.07319e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43737 | 0.43737 | 0.43737 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.05743 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427091 -11.851911 -11.851911 -15.148632 5.4934552 -1.7699706 -49.16938 -11.851911 0 427100 -11.851932 -11.851932 -22.567446 -21.46819 -33.03015 -13.203998 -11.851932 0 427200 -11.851939 -11.851939 0.027263919 -0.20159274 0.076199485 0.20718501 -11.851939 0 427300 -11.851939 -11.851939 -0.064478909 -0.1150311 -0.064300823 -0.014104807 -11.851939 0 427400 -11.851939 -11.851939 -0.012681911 -0.010294446 -0.015417718 -0.012333571 -11.851939 0 427500 -11.851939 -11.851939 -2.4092485e-05 -1.1839592e-05 1.0789443e-05 -7.1227306e-05 -11.851939 0 427600 -11.851939 -11.851939 2.8935785e-06 2.7807524e-06 -2.9140651e-07 6.1913897e-06 -11.851939 0 427700 -11.851939 -11.851939 3.9368242e-07 5.8271563e-07 1.1848381e-07 4.7984781e-07 -11.851939 0 427744 -11.851939 -11.851939 8.942091e-08 -1.1004645e-07 2.2468748e-07 1.5362169e-07 -11.851939 0 Loop time of 1.08188 on 1 procs for 653 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 = -11.8519107831 -11.8519393207 -11.8519393207 Force two-norm initial, final = 0.0237423 1.39723e-10 Force max component initial, final = 0.022171 1.01304e-10 Final line search alpha, max atom move = 1 1.01304e-10 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92575 | 0.92575 | 0.92575 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 3.72 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.08 Other | | 0.1148 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427744 -11.854065 -11.854065 -25.279965 8.9205532 -3.4129098 -81.347539 -11.854065 0 427800 -11.85414 -11.85414 0.76682542 4.5316314 -3.336288 1.1051328 -11.85414 0 427900 -11.854144 -11.854144 -0.031307707 -1.0499393 0.44870683 0.50730932 -11.854144 0 428000 -11.854144 -11.854144 0.096662195 -0.33953626 0.26660908 0.36291377 -11.854144 0 428100 -11.854144 -11.854144 0.01119756 0.015059504 0.025736329 -0.0072031532 -11.854144 0 428200 -11.854144 -11.854144 0.0026806399 0.00016695613 0.0067200178 0.0011549456 -11.854144 0 428300 -11.854144 -11.854144 -4.9301626e-06 3.9178159e-05 0.00012724294 -0.00018121158 -11.854144 0 428400 -11.854144 -11.854144 -3.0198195e-07 1.2463717e-06 -3.5528799e-07 -1.7970296e-06 -11.854144 0 428500 -11.854144 -11.854144 5.9571931e-08 2.3638853e-07 4.035941e-08 -9.8032143e-08 -11.854144 0 428600 -11.854144 -11.854144 1.1626388e-07 -9.3614022e-08 2.4376834e-07 1.9863732e-07 -11.854144 0 428654 -11.854144 -11.854144 2.164354e-08 1.6790538e-08 2.0484702e-08 2.765538e-08 -11.854144 0 Loop time of 1.46469 on 1 procs for 910 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 = -11.8540646011 -11.8541439171 -11.8541439171 Force two-norm initial, final = 0.0392711 1.76122e-11 Force max component initial, final = 0.0366767 1.24688e-11 Final line search alpha, max atom move = 1 1.24688e-11 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2491 | 1.2491 | 1.2491 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055798 | 0.055798 | 0.055798 | 0.0 | 3.81 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.07 Other | | 0.1585 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68034 ave 68034 max 68034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68034 Ave neighs/atom = 586.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428654 -11.857103 -11.857103 -35.892747 10.046971 -5.1430175 -112.58219 -11.857103 0 428700 -11.857247 -11.857247 1.5336055 1.4156614 -7.8419643 11.027119 -11.857247 0 428800 -11.857257 -11.857257 -1.7005315 -1.8680892 -2.8691693 -0.36433586 -11.857257 0 428900 -11.857258 -11.857258 -0.75300909 -1.3237621 -0.66708074 -0.26818443 -11.857258 0 429000 -11.857258 -11.857258 -0.23437799 -0.34512678 -0.21999251 -0.13801468 -11.857258 0 429100 -11.857258 -11.857258 0.0018288325 0.0095453684 0.0018533309 -0.0059122019 -11.857258 0 429126 -11.857258 -11.857258 0.00014321029 -2.8975431e-05 0.00070052573 -0.00024191944 -11.857258 0 Loop time of 0.84284 on 1 procs for 472 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 = -11.8571033348 -11.8572584529 -11.8572584529 Force two-norm initial, final = 0.0542812 6.68387e-07 Force max component initial, final = 0.0507504 3.15717e-07 Final line search alpha, max atom move = 1 3.15717e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71169 | 0.71169 | 0.71169 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 3.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.09771 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429126 -11.861051 -11.861051 -45.460154 12.615215 -6.4169152 -142.57876 -11.861051 0 429200 -11.861302 -11.861302 -9.1344076 -3.4992129 -19.835449 -4.0685606 -11.861302 0 429300 -11.861306 -11.861306 0.22835038 -0.085876436 1.2006954 -0.42976789 -11.861306 0 429400 -11.861306 -11.861306 0.0037356263 0.055668166 -0.011455109 -0.033006178 -11.861306 0 429500 -11.861306 -11.861306 0.0024744463 0.0039211026 0.0049129956 -0.0014107593 -11.861306 0 429582 -11.861306 -11.861306 0.00023966176 0.0013136996 0.00099615322 -0.0015908676 -11.861306 0 Loop time of 0.756981 on 1 procs for 456 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 = -11.8610514608 -11.8613056808 -11.8613056808 Force two-norm initial, final = 0.0687717 1.26853e-06 Force max component initial, final = 0.0642567 7.16967e-07 Final line search alpha, max atom move = 1 7.16967e-07 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63514 | 0.63514 | 0.63514 | 0.0 | 83.90 Neigh | 0.007946 | 0.007946 | 0.007946 | 0.0 | 1.05 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 3.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.08372 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 7 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 : 429582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429582 -11.865925 -11.865925 -55.771608 13.589479 -8.9173129 -171.98699 -11.865925 0 429600 -11.866245 -11.866245 9.7292897 5.875946 -8.7517934 32.063717 -11.866245 0 429700 -11.866301 -11.866301 0.43252068 -0.30852923 1.0658418 0.54024944 -11.866301 0 429800 -11.866301 -11.866301 0.13935472 0.073925089 0.10638745 0.23775163 -11.866301 0 429900 -11.866301 -11.866301 0.065116389 0.18744298 0.080725661 -0.072819471 -11.866301 0 430000 -11.866301 -11.866301 0.037371687 0.11932892 -0.010150462 0.002936608 -11.866301 0 430100 -11.866301 -11.866301 0.00088355278 0.0085468225 -0.01302554 0.0071293759 -11.866301 0 430200 -11.866301 -11.866301 -5.762414e-05 -3.4044696e-05 -7.7782461e-05 -6.1045263e-05 -11.866301 0 430269 -11.866301 -11.866301 -1.2435815e-06 2.1374654e-05 2.8079942e-05 -5.318534e-05 -11.866301 0 Loop time of 1.21693 on 1 procs for 687 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 = -11.8659250796 -11.8663008119 -11.8663008119 Force two-norm initial, final = 0.0829272 3.52241e-08 Force max component initial, final = 0.0774861 2.3962e-08 Final line search alpha, max atom move = 1 2.3962e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 84.26 Neigh | 0.015666 | 0.015666 | 0.015666 | 0.0 | 1.29 Comm | 0.045813 | 0.045813 | 0.045813 | 0.0 | 3.76 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.1289 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 10 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 : 430269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430269 -11.871722 -11.871722 -64.199797 13.952149 -9.4234304 -197.12811 -11.871722 0 430300 -11.872191 -11.872191 -13.465977 -18.3254 -1.9559879 -20.116545 -11.872191 0 430400 -11.872231 -11.872231 -1.6260684 -2.0049468 -0.76604195 -2.1072166 -11.872231 0 430500 -11.872231 -11.872231 -0.6256333 -0.29560168 -0.82873312 -0.75256511 -11.872231 0 430600 -11.872231 -11.872231 -0.30367337 -0.22582483 -0.45573236 -0.22946291 -11.872231 0 430700 -11.872232 -11.872232 0.0032361786 0.0094940851 -0.0016870712 0.0019015219 -11.872232 0 430800 -11.872232 -11.872232 -0.00082995679 -0.00147992 -0.0003860762 -0.00062387422 -11.872232 0 430900 -11.872232 -11.872232 0.00032824796 0.00029526896 0.000159356 0.00053011892 -11.872232 0 430982 -11.872232 -11.872232 7.8521487e-09 -5.0556514e-07 3.4200744e-07 1.8711414e-07 -11.872232 0 Loop time of 1.22244 on 1 procs for 713 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8717217139 -11.8722316063 -11.8722316063 Force two-norm initial, final = 0.0950979 7.39894e-09 Force max component initial, final = 0.0887794 1.57871e-09 Final line search alpha, max atom move = 0.5 7.89355e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 81.95 Neigh | 0.024281 | 0.024281 | 0.024281 | 0.0 | 1.99 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 3.89 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.08 Other | | 0.1476 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 19 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 : 430982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430982 -11.87837 -11.87837 -71.595251 13.723376 -9.1387132 -219.37042 -11.87837 0 431000 -11.878912 -11.878912 14.28149 15.848035 -16.499214 43.495651 -11.878912 0 431100 -11.879008 -11.879008 -0.14410595 -0.11716952 -0.40021924 0.085070908 -11.879008 0 431200 -11.879008 -11.879008 0.017270982 0.014517341 0.019813017 0.017482589 -11.879008 0 431300 -11.879008 -11.879008 9.3864091e-05 0.0017804864 -0.0026655838 0.0011666897 -11.879008 0 431337 -11.879008 -11.879008 2.3811489e-07 -8.5002207e-06 4.5952972e-06 4.6192682e-06 -11.879008 0 Loop time of 0.550309 on 1 procs for 355 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.878370234 -11.8790082727 -11.8790082727 Force two-norm initial, final = 0.105793 4.17461e-08 Force max component initial, final = 0.0987536 1.0241e-08 Final line search alpha, max atom move = 0.5 5.12052e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45515 | 0.45515 | 0.45515 | 0.0 | 82.71 Neigh | 0.018964 | 0.018964 | 0.018964 | 0.0 | 3.45 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 3.81 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.06 Other | | 0.05475 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 18 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 : 431337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431337 -11.885684 -11.885684 -76.012673 11.696378 -9.0384302 -230.69597 -11.885684 0 431400 -11.886396 -11.886396 -8.9544586 -1.0391374 -7.6968746 -18.127364 -11.886396 0 431500 -11.886413 -11.886413 0.36304916 -0.083185156 0.74993697 0.42239567 -11.886413 0 431600 -11.886413 -11.886413 0.23779908 0.096284392 0.3972923 0.21982056 -11.886413 0 431700 -11.886414 -11.886414 0.0098679798 -0.045474877 -0.032868484 0.1079473 -11.886414 0 431800 -11.886414 -11.886414 0.018375537 0.064064135 0.12041851 -0.12935603 -11.886414 0 431900 -11.886414 -11.886414 -0.00053416356 -0.00083944194 -0.0027740943 0.0020110456 -11.886414 0 432000 -11.886414 -11.886414 0.00057912294 0.0035246129 -0.00028059379 -0.0015066503 -11.886414 0 432043 -11.886414 -11.886414 4.877741e-08 -6.7180687e-06 2.114941e-05 -1.4285009e-05 -11.886414 0 Loop time of 1.27796 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.885684059 -11.8864135466 -11.8864135466 Force two-norm initial, final = 0.111428 6.19222e-08 Force max component initial, final = 0.103803 1.5326e-08 Final line search alpha, max atom move = 0.5 7.66301e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 82.96 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 2.00 Comm | 0.047099 | 0.047099 | 0.047099 | 0.0 | 3.69 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.144 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 23 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 : 432043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432043 -11.893263 -11.893263 -78.377411 6.1273956 -8.3760014 -232.88363 -11.893263 0 432100 -11.893994 -11.893994 1.316366 11.771245 1.4228176 -9.2449643 -11.893994 0 432200 -11.894012 -11.894012 0.092401616 0.011129523 -0.33421792 0.60029325 -11.894012 0 432300 -11.894012 -11.894012 0.011282954 0.020433952 0.0028947437 0.010520165 -11.894012 0 432400 -11.894012 -11.894012 -0.019457575 -0.027265209 -0.016684619 -0.014422895 -11.894012 0 432439 -11.894012 -11.894012 -0.01571535 -0.010928168 -0.01907093 -0.017146952 -11.894012 0 Loop time of 1.09778 on 1 procs for 396 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 = -11.8932630187 -11.8940119882 -11.8940119882 Force two-norm initial, final = 0.112426 1.25575e-05 Force max component initial, final = 0.104736 8.57318e-06 Final line search alpha, max atom move = 1 8.57318e-06 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90358 | 0.90358 | 0.90358 | 0.0 | 82.31 Neigh | 0.048947 | 0.048947 | 0.048947 | 0.0 | 4.46 Comm | 0.043917 | 0.043917 | 0.043917 | 0.0 | 4.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.012468 | 0.012468 | 0.012468 | 0.0 | 1.14 Other | | 0.08876 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 17 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 : 432439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432439 -11.900451 -11.900451 -71.216652 1.1881175 -3.242851 -211.59522 -11.900451 0 432500 -11.901071 -11.901071 -16.540935 -7.1459978 -18.311249 -24.165558 -11.901071 0 432600 -11.901084 -11.901084 -0.10071599 0.23275169 -0.1580499 -0.37684976 -11.901084 0 432700 -11.901084 -11.901084 -0.20245662 -0.13557126 -0.079352023 -0.39244657 -11.901084 0 432800 -11.901084 -11.901084 -0.0079648188 -0.010295272 0.0057504147 -0.019349599 -11.901084 0 432900 -11.901084 -11.901084 -2.0998167e-05 -2.9701841e-05 -1.5319277e-05 -1.7973385e-05 -11.901084 0 433000 -11.901084 -11.901084 2.8305626e-07 5.2216831e-08 1.1255288e-07 6.8439906e-07 -11.901084 0 433067 -11.901084 -11.901084 3.895446e-08 2.6893887e-08 4.5209277e-08 4.4760216e-08 -11.901084 0 Loop time of 1.03752 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 = -11.9004510849 -11.9010839141 -11.9010839141 Force two-norm initial, final = 0.102324 3.11073e-11 Force max component initial, final = 0.0951152 2.03143e-11 Final line search alpha, max atom move = 1 2.03143e-11 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86554 | 0.86554 | 0.86554 | 0.0 | 83.42 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 1.54 Comm | 0.04031 | 0.04031 | 0.04031 | 0.0 | 3.89 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1147 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 13 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 : 433067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433067 -11.906254 -11.906254 -56.24691 -6.2257535 2.8514328 -165.36641 -11.906254 0 433100 -11.906616 -11.906616 9.1836078 2.14858 7.2270214 18.175222 -11.906616 0 433200 -11.906638 -11.906638 0.22496157 1.3525892 -0.50287544 -0.1748291 -11.906638 0 433300 -11.906638 -11.906638 0.52552719 1.3346412 0.33566373 -0.093723359 -11.906638 0 433400 -11.906638 -11.906638 -0.12740416 -0.3315689 0.092799766 -0.14344335 -11.906638 0 433500 -11.906639 -11.906639 0.028868774 0.056043089 0.031762946 -0.0011997134 -11.906639 0 433600 -11.906639 -11.906639 0.00083023904 0.0015202064 0.001006805 -3.6294344e-05 -11.906639 0 433700 -11.906639 -11.906639 1.5260774e-05 3.2301335e-05 2.0449699e-05 -6.9687125e-06 -11.906639 0 433773 -11.906639 -11.906639 -1.0870775e-08 -3.5756603e-07 8.5120823e-07 -5.2625453e-07 -11.906639 0 Loop time of 1.22398 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9062541202 -11.906638511 -11.906638511 Force two-norm initial, final = 0.0801534 5.82731e-09 Force max component initial, final = 0.0743024 1.14686e-09 Final line search alpha, max atom move = 0.5 5.73429e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 82.99 Neigh | 0.012743 | 0.012743 | 0.012743 | 0.0 | 1.04 Comm | 0.063842 | 0.063842 | 0.063842 | 0.0 | 5.22 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.1303 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 433773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433773 -11.909531 -11.909531 -32.239101 -15.366732 9.9705843 -91.321156 -11.909531 0 433800 -11.909637 -11.909637 -1.9086915 -1.8696954 -1.7984929 -2.0578863 -11.909637 0 433900 -11.909645 -11.909645 0.03399859 -0.071876721 -0.048108823 0.22198132 -11.909645 0 434000 -11.909645 -11.909645 -0.024543525 -0.00075557143 -0.034987293 -0.037887711 -11.909645 0 434100 -11.909645 -11.909645 0.001480414 0.0026706663 0.00092310093 0.00084747484 -11.909645 0 434140 -11.909645 -11.909645 -9.5039952e-05 -0.00010564366 -9.1134431e-05 -8.8341763e-05 -11.909645 0 Loop time of 0.577241 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9095314178 -11.9096446859 -11.9096446859 Force two-norm initial, final = 0.044998 1.2285e-07 Force max component initial, final = 0.0410193 4.7444e-08 Final line search alpha, max atom move = 1 4.7444e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49097 | 0.49097 | 0.49097 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 3.92 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.06311 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 434140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434140 -11.909555 -11.909555 -0.04949557 -22.996376 19.411072 3.4368176 -11.909555 0 434200 -11.909556 -11.909556 -0.071628998 -0.034260603 -0.11695404 -0.063672353 -11.909556 0 434300 -11.909556 -11.909556 -0.0079458818 -0.017018187 -0.013573229 0.0067537709 -11.909556 0 434400 -11.909556 -11.909556 -2.3780362e-05 -0.0001637494 0.00014966728 -5.7258971e-05 -11.909556 0 434500 -11.909556 -11.909556 -9.3718443e-08 2.1819823e-07 -5.0006692e-06 4.5013157e-06 -11.909556 0 434509 -11.909556 -11.909556 4.2849653e-08 2.452327e-07 1.8167412e-07 -2.9835785e-07 -11.909556 0 Loop time of 0.57104 on 1 procs for 369 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 = -11.9095548387 -11.9095557678 -11.9095557678 Force two-norm initial, final = 0.0136195 5.74606e-10 Force max component initial, final = 0.0103276 1.33991e-10 Final line search alpha, max atom move = 1 1.33991e-10 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48578 | 0.48578 | 0.48578 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 3.79 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.07 Other | | 0.06307 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 434509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434509 -11.906525 -11.906525 31.458106 -30.113516 28.610473 95.877362 -11.906525 0 434600 -11.906642 -11.906642 0.019389511 -0.49499862 0.33734152 0.21582563 -11.906642 0 434700 -11.906642 -11.906642 0.071314766 0.096755709 0.095224312 0.021964278 -11.906642 0 434800 -11.906642 -11.906642 0.017272725 0.054877151 0.034705849 -0.037764824 -11.906642 0 434900 -11.906642 -11.906642 0.0036650036 0.0055104645 0.0019280267 0.0035565197 -11.906642 0 435000 -11.906642 -11.906642 -6.8779914e-05 -0.00075434811 0.00018026795 0.00036774042 -11.906642 0 435100 -11.906642 -11.906642 -6.8995854e-07 -9.2224438e-07 -4.2778069e-07 -7.1985053e-07 -11.906642 0 435200 -11.906642 -11.906642 3.6171371e-08 9.2393176e-08 1.1638654e-07 -1.002656e-07 -11.906642 0 435300 -11.906642 -11.906642 -1.6682943e-09 -8.8904523e-10 -1.4878474e-09 -2.6279904e-09 -11.906642 0 435398 -11.906642 -11.906642 -4.2708083e-10 8.0452459e-10 -6.2038262e-10 -1.4653845e-09 -11.906642 0 Loop time of 1.59401 on 1 procs for 889 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9065252124 -11.9066422825 -11.9066422825 Force two-norm initial, final = 0.0501261 9.02703e-13 Force max component initial, final = 0.0430584 6.58068e-13 Final line search alpha, max atom move = 1 6.58068e-13 Iterations, force evaluations = 889 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057326 | 0.057326 | 0.057326 | 0.0 | 3.60 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.07 Other | | 0.189 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 435398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435398 -11.90146 -11.90146 56.5593 -31.211186 33.834811 167.05428 -11.90146 0 435400 -11.901489 -11.901489 14.298069 52.996775 28.978662 -39.081231 -11.901489 0 435500 -11.901788 -11.901788 -0.99437759 -1.2716272 0.26991705 -1.9814226 -11.901788 0 435600 -11.901789 -11.901789 -0.69498987 -0.41028101 -0.20547068 -1.4692179 -11.901789 0 435700 -11.901789 -11.901789 -0.15190864 -0.20412129 -0.24110767 -0.010496976 -11.901789 0 435800 -11.90179 -11.90179 -0.0042398193 -0.0087495256 -0.0003889326 -0.0035809996 -11.90179 0 435869 -11.90179 -11.90179 -0.00022337362 -0.00011615886 -0.00027882495 -0.00027513705 -11.90179 0 Loop time of 0.779579 on 1 procs for 471 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9014596429 -11.9017896454 -11.9017896454 Force two-norm initial, final = 0.0834481 8.0961e-07 Force max component initial, final = 0.0750358 2.0065e-07 Final line search alpha, max atom move = 0.5 1.00325e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66276 | 0.66276 | 0.66276 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.92 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.08541 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 435869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435869 -11.895565 -11.895565 68.05637 -32.413763 34.569935 202.01294 -11.895565 0 435900 -11.896008 -11.896008 -8.1727725 12.10335 -30.784848 -5.8368198 -11.896008 0 436000 -11.896033 -11.896033 0.037812028 0.080202056 -0.0015195841 0.034753613 -11.896033 0 436100 -11.896033 -11.896033 -0.06015802 -0.017445931 -0.047801482 -0.11522665 -11.896033 0 436200 -11.896033 -11.896033 0.010461195 0.0028213349 0.010028272 0.018533979 -11.896033 0 436300 -11.896033 -11.896033 0.0015382118 0.0046193052 0.0079600922 -0.007964762 -11.896033 0 436372 -11.896033 -11.896033 -0.00051031564 0.00098151388 0.0022832782 -0.0047957389 -11.896033 0 Loop time of 0.931474 on 1 procs for 503 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8955653555 -11.8960333987 -11.8960333987 Force two-norm initial, final = 0.100055 2.55283e-06 Force max component initial, final = 0.0907641 2.15457e-06 Final line search alpha, max atom move = 1 2.15457e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77348 | 0.77348 | 0.77348 | 0.0 | 83.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 4.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.1145 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436372 -11.889684 -11.889684 70.650084 -30.049991 32.449722 209.55052 -11.889684 0 436400 -11.890149 -11.890149 -2.6533899 -14.433686 10.630103 -4.1565868 -11.890149 0 436500 -11.890176 -11.890176 -0.51000349 -1.7344829 -0.49868472 0.70315719 -11.890176 0 436600 -11.890177 -11.890177 0.35099997 0.39998264 -0.25279592 0.90581319 -11.890177 0 436700 -11.890177 -11.890177 -0.31811222 -0.34674426 -0.35848097 -0.24911143 -11.890177 0 436800 -11.890177 -11.890177 0.030176116 0.043318576 0.041642033 0.0055677392 -11.890177 0 436900 -11.890177 -11.890177 -0.0030705225 0.0065741891 0.0065829567 -0.022368713 -11.890177 0 437000 -11.890177 -11.890177 -0.0050347158 -0.0051282095 -0.0050307426 -0.0049451953 -11.890177 0 437002 -11.890177 -11.890177 0.0034614553 0.0032708992 0.0033192376 0.003794229 -11.890177 0 Loop time of 1.04516 on 1 procs for 630 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 = -11.8896840128 -11.8901770076 -11.8901770076 Force two-norm initial, final = 0.10322 2.7725e-06 Force max component initial, final = 0.0941832 1.70524e-06 Final line search alpha, max atom move = 1 1.70524e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88251 | 0.88251 | 0.88251 | 0.0 | 84.44 Neigh | 0.0072124 | 0.0072124 | 0.0072124 | 0.0 | 0.69 Comm | 0.04108 | 0.04108 | 0.04108 | 0.0 | 3.93 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.03 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.08 Other | | 0.1132 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 6 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 : 437002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437002 -11.884327 -11.884327 66.109992 -27.393879 28.22996 197.4939 -11.884327 0 437100 -11.884756 -11.884756 -2.0358031 -4.3355415 -0.85084792 -0.92101995 -11.884756 0 437200 -11.884757 -11.884757 -0.35322398 0.019857601 -0.57139068 -0.50813886 -11.884757 0 437300 -11.884757 -11.884757 -0.10078849 -0.10926729 -0.12816967 -0.064928508 -11.884757 0 437400 -11.884757 -11.884757 -0.042512541 -0.077749747 -0.021038569 -0.028749309 -11.884757 0 437500 -11.884757 -11.884757 -0.014860424 -0.026442996 -0.006705974 -0.011432302 -11.884757 0 437584 -11.884757 -11.884757 -0.00016417316 0.0003417593 1.787153e-05 -0.00085215031 -11.884757 0 Loop time of 1.07119 on 1 procs for 582 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8843270767 -11.8847570215 -11.8847570215 Force two-norm initial, final = 0.0969325 4.52907e-07 Force max component initial, final = 0.0887973 3.83129e-07 Final line search alpha, max atom move = 1 3.83129e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87999 | 0.87999 | 0.87999 | 0.0 | 82.15 Neigh | 0.0057728 | 0.0057728 | 0.0057728 | 0.0 | 0.54 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 3.43 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.07 Other | | 0.1478 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 5 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 : 437584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437584 -11.879732 -11.879732 57.216823 -23.453724 23.646516 171.45768 -11.879732 0 437600 -11.880013 -11.880013 2.1360242 2.5958765 -2.6606135 6.4728094 -11.880013 0 437700 -11.880058 -11.880058 0.0044825844 0.025085852 -0.089087737 0.077449638 -11.880058 0 437800 -11.880058 -11.880058 -0.022030915 0.057076528 0.054488668 -0.17765794 -11.880058 0 437900 -11.880058 -11.880058 0.0062600418 0.010558795 -5.8149084e-05 0.0082794801 -11.880058 0 437960 -11.880058 -11.880058 3.8059147e-06 7.27264e-06 -5.7580718e-06 9.9031759e-06 -11.880058 0 Loop time of 0.627125 on 1 procs for 376 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.879731924 -11.8800584836 -11.8800584836 Force two-norm initial, final = 0.0840588 1.82329e-07 Force max component initial, final = 0.0771181 3.34206e-08 Final line search alpha, max atom move = 0.5 1.67103e-08 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51945 | 0.51945 | 0.51945 | 0.0 | 82.83 Neigh | 0.0049129 | 0.0049129 | 0.0049129 | 0.0 | 0.78 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.56 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.08 Other | | 0.07986 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 4 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 : 437960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437960 -11.876017 -11.876017 46.718107 -18.595651 18.707373 140.0426 -11.876017 0 438000 -11.876228 -11.876228 9.1153571 10.65763 12.785377 3.9030648 -11.876228 0 438100 -11.876236 -11.876236 0.14706611 0.14741086 0.85341744 -0.55962997 -11.876236 0 438200 -11.876236 -11.876236 0.017706271 0.019955164 0.015725762 0.017437885 -11.876236 0 438300 -11.876236 -11.876236 0.00081640355 0.0017684826 0.00036743171 0.00031329629 -11.876236 0 438315 -11.876236 -11.876236 5.3859484e-07 3.720524e-05 -1.5630792e-05 -1.9958663e-05 -11.876236 0 Loop time of 0.858455 on 1 procs for 355 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8760168115 -11.8762356265 -11.8762356265 Force two-norm initial, final = 0.0685398 8.74546e-08 Force max component initial, final = 0.0630082 2.00944e-08 Final line search alpha, max atom move = 0.5 1.00472e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69942 | 0.69942 | 0.69942 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 5.42 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.05 Other | | 0.1119 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 438315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438315 -11.87322 -11.87322 34.968102 -14.394411 13.695886 105.60283 -11.87322 0 438400 -11.873346 -11.873346 -0.73212389 -0.8810587 -0.60013973 -0.71517323 -11.873346 0 438500 -11.873346 -11.873346 -0.026474091 -0.0093963954 -0.063539059 -0.0064868173 -11.873346 0 438600 -11.873346 -11.873346 -0.0018638471 -0.0010709352 -0.002803413 -0.001717193 -11.873346 0 438636 -11.873346 -11.873346 -0.00010554326 -0.00046678774 -0.00016302071 0.00031317867 -11.873346 0 Loop time of 0.56676 on 1 procs for 321 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8732202032 -11.873346206 -11.873346206 Force two-norm initial, final = 0.0516506 2.94437e-07 Force max component initial, final = 0.0475256 2.10123e-07 Final line search alpha, max atom move = 1 2.10123e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4782 | 0.4782 | 0.4782 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 3.86 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.07 Other | | 0.06622 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438636 -11.871365 -11.871365 22.517214 -11.0049 8.7594223 69.797119 -11.871365 0 438700 -11.87142 -11.87142 0.04378274 0.19635649 -0.82054011 0.75553184 -11.87142 0 438800 -11.871421 -11.871421 0.026286278 0.031654489 0.078435658 -0.031231314 -11.871421 0 438900 -11.871421 -11.871421 -9.8689494e-05 3.8082685e-06 3.4443636e-05 -0.00033432039 -11.871421 0 439000 -11.871421 -11.871421 4.0023051e-07 2.3476121e-07 2.5599961e-07 7.0993071e-07 -11.871421 0 439008 -11.871421 -11.871421 3.3346786e-08 4.8472726e-08 4.0721729e-08 1.0845904e-08 -11.871421 0 Loop time of 0.636934 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8713647057 -11.8714205245 -11.8714205245 Force two-norm initial, final = 0.0342122 1.55955e-09 Force max component initial, final = 0.031418 3.05097e-10 Final line search alpha, max atom move = 0.5 1.52549e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 3.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.0732 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 439008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439008 -11.87045 -11.87045 11.872436 -4.1448113 4.3609191 35.401201 -11.87045 0 439100 -11.870464 -11.870464 0.0090003017 -0.20810404 0.14518734 0.089917612 -11.870464 0 439200 -11.870464 -11.870464 0.00013075972 -0.00034103398 -0.00019431399 0.00092762713 -11.870464 0 439300 -11.870464 -11.870464 -1.5119292e-06 -1.2984015e-05 -1.6452689e-05 2.4900917e-05 -11.870464 0 439382 -11.870464 -11.870464 2.7652753e-09 -1.0730097e-07 7.8739792e-08 3.6857001e-08 -11.870464 0 Loop time of 0.626994 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8704495951 -11.8704639627 -11.8704639627 Force two-norm initial, final = 0.0172165 6.64573e-10 Force max component initial, final = 0.0159374 1.28533e-10 Final line search alpha, max atom move = 0.5 6.42666e-11 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52912 | 0.52912 | 0.52912 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 3.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.07 Other | | 0.07258 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 439382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439382 -11.870475 -11.870475 -0.4792483 -0.49539191 -0.18353061 -0.75882238 -11.870475 0 439400 -11.870475 -11.870475 -0.064719679 -0.017144914 -0.14862324 -0.028390884 -11.870475 0 439499 -11.870475 -11.870475 -2.6245608e-06 -2.022536e-05 8.0979284e-06 4.2537495e-06 -11.870475 0 Loop time of 0.199447 on 1 procs for 117 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8704754388 -11.8704754407 -11.8704754407 Force two-norm initial, final = 0.000417585 2.08433e-08 Force max component initial, final = 0.000341642 9.106e-09 Final line search alpha, max atom move = 0.5 4.553e-09 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1678 | 0.1678 | 0.1678 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081115 | 0.0081115 | 0.0081115 | 0.0 | 4.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.08 Other | | 0.02336 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 439499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439499 -11.871441 -11.871441 -11.67628 5.798872 -4.5884094 -36.239301 -11.871441 0 439500 -11.871442 -11.871442 6.3893784 9.8850766 6.5944107 2.6886479 -11.871442 0 439600 -11.871455 -11.871455 -0.37527095 -0.47929765 -0.79236975 0.14585456 -11.871455 0 439700 -11.871455 -11.871455 -0.089212828 0.0017754703 0.075905383 -0.34531934 -11.871455 0 439800 -11.871455 -11.871455 -0.064060818 -0.041398961 -0.067223443 -0.08356005 -11.871455 0 439900 -11.871455 -11.871455 0.0061250625 -0.016337195 0.0075776394 0.027134743 -11.871455 0 440000 -11.871455 -11.871455 0.011151475 0.010281886 0.015047051 0.0081254895 -11.871455 0 440066 -11.871455 -11.871455 -0.0012013461 -0.00040943601 0.00044226038 -0.0036368627 -11.871455 0 Loop time of 0.944299 on 1 procs for 567 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 = -11.8714408193 -11.8714551775 -11.8714551775 Force two-norm initial, final = 0.017626 1.77045e-06 Force max component initial, final = 0.0163159 1.63742e-06 Final line search alpha, max atom move = 1 1.63742e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79569 | 0.79569 | 0.79569 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 4.00 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.1099 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440066 -11.873347 -11.873347 -21.452333 10.580198 -8.4004256 -66.536773 -11.873347 0 440100 -11.873398 -11.873398 0.26285423 0.36205032 -0.88388639 1.3103988 -11.873398 0 440200 -11.873401 -11.873401 0.65095429 0.82870831 0.43004331 0.69411124 -11.873401 0 440300 -11.873401 -11.873401 0.0048362961 0.019261142 -0.10305897 0.09830672 -11.873401 0 440400 -11.873401 -11.873401 -0.0037394155 0.0094503491 -0.0030289541 -0.017639642 -11.873401 0 440452 -11.873401 -11.873401 -0.0013243535 -0.00030392415 -0.00023635831 -0.0034327779 -11.873401 0 Loop time of 0.678732 on 1 procs for 386 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8733466423 -11.8734007546 -11.8734007546 Force two-norm initial, final = 0.0326025 2.45016e-06 Force max component initial, final = 0.0299544 1.54542e-06 Final line search alpha, max atom move = 1 1.54542e-06 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57112 | 0.57112 | 0.57112 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027109 | 0.027109 | 0.027109 | 0.0 | 3.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.07979 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440452 -11.876184 -11.876184 -32.454651 13.126279 -12.504019 -97.986212 -11.876184 0 440500 -11.876301 -11.876301 2.568686 2.4799752 5.1994568 0.026625918 -11.876301 0 440600 -11.876303 -11.876303 -0.069057667 -0.047354406 0.44208845 -0.60190704 -11.876303 0 440700 -11.876303 -11.876303 0.014919143 0.059693425 0.2070453 -0.22198129 -11.876303 0 440800 -11.876303 -11.876303 0.014565074 0.066702614 0.035052822 -0.058060213 -11.876303 0 440900 -11.876303 -11.876303 -0.0067068181 -0.0063784973 -0.027705348 0.013963391 -11.876303 0 441000 -11.876303 -11.876303 -0.00101266 0.0013842417 -0.0039579807 -0.00046424093 -11.876303 0 441100 -11.876303 -11.876303 -0.00035864885 0.0005438139 -0.0009936485 -0.00062611194 -11.876303 0 441158 -11.876303 -11.876303 6.1850591e-07 1.373544e-05 -5.6971487e-06 -6.1827739e-06 -11.876303 0 Loop time of 1.19997 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8761835596 -11.8763029903 -11.8763029903 Force two-norm initial, final = 0.0478723 1.73113e-07 Force max component initial, final = 0.0441067 4.41469e-08 Final line search alpha, max atom move = 0.5 2.20735e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 3.93 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.08 Other | | 0.1376 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441158 -11.879939 -11.879939 -42.157793 15.933973 -16.174255 -126.2331 -11.879939 0 441200 -11.880138 -11.880138 7.8934162 -0.094781147 5.2336029 18.541427 -11.880138 0 441300 -11.880143 -11.880143 0.18588114 0.20702446 -0.067490941 0.4181099 -11.880143 0 441400 -11.880143 -11.880143 0.073391721 0.1350393 0.018641454 0.066494407 -11.880143 0 441500 -11.880143 -11.880143 -0.0099889112 0.059821531 -0.019384532 -0.070403733 -11.880143 0 441600 -11.880143 -11.880143 -0.001182918 -0.0010591843 -0.00038940448 -0.0021001651 -11.880143 0 441700 -11.880143 -11.880143 3.1339755e-05 3.114838e-05 3.8525386e-05 2.4345498e-05 -11.880143 0 441800 -11.880143 -11.880143 -2.9611285e-07 -7.3299678e-07 -2.2678329e-07 7.1441534e-08 -11.880143 0 441847 -11.880143 -11.880143 -4.9740825e-08 5.5378988e-08 -9.3051628e-08 -1.1154983e-07 -11.880143 0 Loop time of 1.22222 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 = -11.8799386553 -11.8801426455 -11.8801426455 Force two-norm initial, final = 0.0616908 7.04499e-11 Force max component initial, final = 0.05681 5.02027e-11 Final line search alpha, max atom move = 1 5.02027e-11 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050208 | 0.050208 | 0.050208 | 0.0 | 4.11 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.09 Other | | 0.1459 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 441847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441847 -11.884556 -11.884556 -50.32844 20.599796 -19.818059 -151.76706 -11.884556 0 441900 -11.88485 -11.88485 16.935887 7.5635464 13.491464 29.752652 -11.88485 0 442000 -11.884855 -11.884855 0.29308277 0.38206271 0.63979548 -0.14260987 -11.884855 0 442100 -11.884855 -11.884855 0.0013125831 0.0018963586 0.00019818459 0.001843206 -11.884855 0 442200 -11.884855 -11.884855 1.6393246e-05 0.00012501812 -3.3660413e-05 -4.2177969e-05 -11.884855 0 442202 -11.884855 -11.884855 -1.1532861e-07 -1.3356154e-06 4.7171862e-07 5.1791093e-07 -11.884855 0 Loop time of 1.22041 on 1 procs for 355 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8845555766 -11.8848554168 -11.8848554168 Force two-norm initial, final = 0.0742839 4.26586e-08 Force max component initial, final = 0.0682833 9.05423e-09 Final line search alpha, max atom move = 0.5 4.52712e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 82.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 5.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.04 Other | | 0.1541 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442202 -11.8899 -11.8899 -57.251237 23.630722 -24.080365 -171.30407 -11.8899 0 442300 -11.890287 -11.890287 -0.55587532 -2.0759551 -3.5372409 3.9455701 -11.890287 0 442400 -11.89029 -11.89029 1.4395418 1.6150152 0.3463505 2.3572599 -11.89029 0 442500 -11.89029 -11.89029 -0.16391089 -0.27967195 -0.25335744 0.041296726 -11.89029 0 442600 -11.89029 -11.89029 -0.063068614 -0.025445012 -0.072166125 -0.091594704 -11.89029 0 442700 -11.89029 -11.89029 0.013678464 0.015851822 0.01891274 0.0062708302 -11.89029 0 442800 -11.89029 -11.89029 -0.0007658744 -0.00079747811 -0.0007019973 -0.00079814777 -11.89029 0 442878 -11.89029 -11.89029 -0.00010587172 -0.00012746721 -9.0802369e-05 -9.934558e-05 -11.89029 0 Loop time of 1.22798 on 1 procs for 676 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 = -11.8898999522 -11.890289925 -11.890289925 Force two-norm initial, final = 0.0840168 8.43257e-08 Force max component initial, final = 0.0770493 5.73067e-08 Final line search alpha, max atom move = 1 5.73067e-08 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.51 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.08 Other | | 0.1338 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442878 -11.89571 -11.89571 -62.099943 24.704541 -27.901089 -183.10328 -11.89571 0 442900 -11.896108 -11.896108 7.2477664 20.967534 -4.9149413 5.6907061 -11.896108 0 443000 -11.896156 -11.896156 0.78140944 0.45583064 -0.023090927 1.9114886 -11.896156 0 443100 -11.896157 -11.896157 0.14824287 0.32819045 -0.87695667 0.99349482 -11.896157 0 443200 -11.896157 -11.896157 -0.028185399 0.35378578 -0.23388562 -0.20445636 -11.896157 0 443300 -11.896157 -11.896157 -0.012631212 -0.03311038 0.0062036075 -0.010986862 -11.896157 0 443400 -11.896157 -11.896157 0.0073089062 0.0032620473 0.021465664 -0.002800993 -11.896157 0 443500 -11.896157 -11.896157 -0.0022763628 -0.001202907 -0.0035723832 -0.002053798 -11.896157 0 443600 -11.896157 -11.896157 0.00056378787 0.00045047123 0.0012643146 -2.3422248e-05 -11.896157 0 443700 -11.896157 -11.896157 -7.5175386e-07 8.8183914e-07 -1.4022979e-06 -1.7348029e-06 -11.896157 0 443800 -11.896157 -11.896157 -7.4820171e-07 -1.7576705e-06 -1.1630196e-06 6.7608505e-07 -11.896157 0 443900 -11.896157 -11.896157 3.5582385e-09 3.1035754e-09 1.799523e-09 5.771617e-09 -11.896157 0 443915 -11.896157 -11.896157 6.6601992e-10 6.3945609e-09 2.2936617e-09 -6.6901628e-09 -11.896157 0 Loop time of 2.05198 on 1 procs for 1037 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 = -11.8957096016 -11.8961568083 -11.8961568083 Force two-norm initial, final = 0.0898659 4.59966e-12 Force max component initial, final = 0.0823273 3.0082e-12 Final line search alpha, max atom move = 1 3.0082e-12 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7624 | 1.7624 | 1.7624 | 0.0 | 85.89 Neigh | 0.0050817 | 0.0050817 | 0.0050817 | 0.0 | 0.25 Comm | 0.084059 | 0.084059 | 0.084059 | 0.0 | 4.10 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.07 Other | | 0.1988 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 5 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 : 443915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443915 -11.901494 -11.901494 -59.387875 26.972829 -29.51118 -175.62528 -11.901494 0 444000 -11.901918 -11.901918 -0.9350143 1.6313214 -3.4484076 -0.98795666 -11.901918 0 444100 -11.901918 -11.901918 -0.04199409 0.49994302 -0.12858156 -0.49734373 -11.901918 0 444200 -11.901918 -11.901918 -0.008500872 -0.020196036 0.00051230511 -0.0058188846 -11.901918 0 444270 -11.901918 -11.901918 3.8949077e-07 2.1384936e-05 4.5427194e-06 -2.4759183e-05 -11.901918 0 Loop time of 0.614773 on 1 procs for 355 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 = -11.9014943651 -11.901918274 -11.901918274 Force two-norm initial, final = 0.0867716 4.5285e-08 Force max component initial, final = 0.0789356 1.11289e-08 Final line search alpha, max atom move = 0.5 5.56444e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51639 | 0.51639 | 0.51639 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 3.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.07344 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 444270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444270 -11.906458 -11.906458 -50.951195 26.424785 -29.728116 -149.55025 -11.906458 0 444300 -11.906742 -11.906742 4.8888296 -10.320736 30.847205 -5.8599803 -11.906742 0 444400 -11.90676 -11.90676 0.072531528 -0.2079413 -0.012202313 0.43773819 -11.90676 0 444500 -11.906761 -11.906761 0.22832499 0.25364941 0.24846067 0.1828649 -11.906761 0 444600 -11.906761 -11.906761 -0.10667826 -0.07957477 -0.084559956 -0.15590005 -11.906761 0 444700 -11.906761 -11.906761 -0.0031625585 -0.00457934 -0.0021413989 -0.0027669365 -11.906761 0 444800 -11.906761 -11.906761 -0.0014159798 0.0013418328 -0.0038294543 -0.0017603178 -11.906761 0 444900 -11.906761 -11.906761 -0.00059314401 -0.0015213337 0.00022791758 -0.00048601593 -11.906761 0 444976 -11.906761 -11.906761 -3.2982358e-08 -6.538437e-06 -6.0433986e-06 1.2482889e-05 -11.906761 0 Loop time of 1.29457 on 1 procs for 706 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9064578026 -11.9067606893 -11.9067606893 Force two-norm initial, final = 0.0744147 1.83246e-08 Force max component initial, final = 0.0671928 5.60893e-09 Final line search alpha, max atom move = 0.5 2.80447e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 3.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.07 Other | | 0.1655 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444976 -11.909548 -11.909548 -30.574904 25.776011 -27.238956 -90.261766 -11.909548 0 445000 -11.909649 -11.909649 -0.39284402 0.38822881 -8.7110511 7.1442902 -11.909649 0 445100 -11.90966 -11.90966 -0.022891021 -0.10752731 0.27989884 -0.24104458 -11.90966 0 445200 -11.90966 -11.90966 0.032291113 0.032079836 0.047860875 0.016932628 -11.90966 0 445300 -11.90966 -11.90966 0.00012915869 7.5008509e-05 0.00039015467 -7.7687092e-05 -11.90966 0 445400 -11.90966 -11.90966 1.2386173e-05 -0.00019150611 0.0001658811 6.2783528e-05 -11.90966 0 445500 -11.90966 -11.90966 3.6717701e-08 -2.6998611e-07 -1.9634738e-07 5.7648659e-07 -11.90966 0 445600 -11.90966 -11.90966 9.1738813e-11 1.8939804e-09 -1.3725758e-09 -2.4618815e-10 -11.90966 0 445606 -11.90966 -11.90966 -1.360094e-09 1.1170889e-09 5.8615334e-10 -5.7835242e-09 -11.90966 0 Loop time of 1.12544 on 1 procs for 630 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9095477446 -11.9096596045 -11.9096596045 Force two-norm initial, final = 0.0468416 3.57284e-12 Force max component initial, final = 0.0405429 2.59791e-12 Final line search alpha, max atom move = 1 2.59791e-12 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95022 | 0.95022 | 0.95022 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 3.97 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.1294 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 445606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445606 -11.909721 -11.909721 -0.42912197 23.201744 -21.325179 -3.1639309 -11.909721 0 445700 -11.909722 -11.909722 0.009764342 0.0023807711 0.027019743 -0.00010748823 -11.909722 0 445800 -11.909722 -11.909722 2.6773805e-05 -6.57132e-05 0.0001629946 -1.6959986e-05 -11.909722 0 445900 -11.909722 -11.909722 -9.1556185e-08 -3.9390897e-06 5.4188955e-06 -1.7544744e-06 -11.909722 0 445961 -11.909722 -11.909722 2.6370962e-09 4.8390668e-09 -1.1141057e-07 1.1448279e-07 -11.909722 0 Loop time of 0.614525 on 1 procs for 355 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 = -11.9097206493 -11.9097216542 -11.9097216542 Force two-norm initial, final = 0.0142384 4.15367e-10 Force max component initial, final = 0.0104198 1.16065e-10 Final line search alpha, max atom move = 0.5 5.80327e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51724 | 0.51724 | 0.51724 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 3.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.07289 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 445961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445961 -11.906567 -11.906567 34.796367 16.720257 -10.812422 98.481266 -11.906567 0 446000 -11.906684 -11.906684 -2.4567918 -2.8184828 -3.2760383 -1.2758542 -11.906684 0 446100 -11.906687 -11.906687 -0.081971872 -0.10504252 -0.029322124 -0.11155097 -11.906687 0 446200 -11.906687 -11.906687 -0.0020343831 -7.9848654e-05 0.00084928935 -0.0068725901 -11.906687 0 446300 -11.906687 -11.906687 0.00058567279 0.0048551578 -0.00035528012 -0.0027428593 -11.906687 0 446316 -11.906687 -11.906687 -2.5210087e-05 -6.8950117e-05 -6.4465655e-06 -2.3357953e-07 -11.906687 0 Loop time of 0.597569 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9065669431 -11.9066872026 -11.9066872026 Force two-norm initial, final = 0.0485519 6.66245e-07 Force max component initial, final = 0.0442274 1.53764e-07 Final line search alpha, max atom move = 0.5 7.68822e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50652 | 0.50652 | 0.50652 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 3.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.06717 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446316 -11.900677 -11.900677 65.776668 9.0036107 -2.0350704 190.36147 -11.900677 0 446400 -11.901103 -11.901103 -0.6058451 -0.46684612 -1.3596124 0.0089231845 -11.901103 0 446500 -11.901104 -11.901104 -0.084732584 -0.20945949 0.15676262 -0.20150089 -11.901104 0 446600 -11.901104 -11.901104 -0.16136997 -0.12147054 -0.33362737 -0.029012013 -11.901104 0 446700 -11.901104 -11.901104 -0.031801284 -0.072916876 -0.013715074 -0.0087719004 -11.901104 0 446800 -11.901104 -11.901104 -0.0041972506 0.0062465821 -0.0080713262 -0.010767008 -11.901104 0 446900 -11.901104 -11.901104 0.0016367556 0.0015108619 0.0046751159 -0.001275711 -11.901104 0 447000 -11.901104 -11.901104 0.00013175414 0.00015785203 5.4108195e-05 0.00018330219 -11.901104 0 447022 -11.901104 -11.901104 -4.8532954e-08 -6.2050343e-07 2.0118392e-07 2.7372064e-07 -11.901104 0 Loop time of 1.34566 on 1 procs for 706 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9006766231 -11.9011038245 -11.9011038245 Force two-norm initial, final = 0.0923194 6.83017e-09 Force max component initial, final = 0.0855055 1.40185e-09 Final line search alpha, max atom move = 0.5 7.00927e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 82.91 Neigh | 0.0049083 | 0.0049083 | 0.0049083 | 0.0 | 0.36 Comm | 0.084821 | 0.084821 | 0.084821 | 0.0 | 6.30 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.08 Other | | 0.139 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 4 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 : 447022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447022 -11.893289 -11.893289 86.04885 -2.0618703 5.7589384 254.44948 -11.893289 0 447100 -11.894006 -11.894006 -1.3179671 -0.14563459 0.80420945 -4.6124762 -11.894006 0 447200 -11.894008 -11.894008 0.024114154 0.0081381256 -0.0020136166 0.066217952 -11.894008 0 447300 -11.894008 -11.894008 0.0032470954 0.0046522509 0.0030697435 0.0020192919 -11.894008 0 447400 -11.894008 -11.894008 6.5228135e-06 5.868837e-05 -0.00012996375 9.0843818e-05 -11.894008 0 447436 -11.894008 -11.894008 0.00022002426 0.00052906189 0.00015845833 -2.7447433e-05 -11.894008 0 Loop time of 0.985467 on 1 procs for 414 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8932894554 -11.894008274 -11.894008274 Force two-norm initial, final = 0.123071 2.54037e-07 Force max component initial, final = 0.11433 2.37852e-07 Final line search alpha, max atom move = 1 2.37852e-07 Iterations, force evaluations = 414 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83919 | 0.83919 | 0.83919 | 0.0 | 85.16 Neigh | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.26 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 2.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.1159 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 2 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 : 447436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447436 -11.885539 -11.885539 94.992761 -7.1962824 9.9360003 282.23857 -11.885539 0 447500 -11.886388 -11.886388 0.61015784 0.63373846 -0.24081585 1.4375509 -11.886388 0 447600 -11.886397 -11.886397 0.078458715 -0.10553393 0.080581988 0.26032809 -11.886397 0 447700 -11.886397 -11.886397 0.0063775158 -0.033938456 -0.0083142603 0.061385264 -11.886397 0 447800 -11.886397 -11.886397 0.0047441247 -0.061646269 -0.027728501 0.10360714 -11.886397 0 447883 -11.886397 -11.886397 0.00084464692 0.0007388259 0.0014908093 0.00030430558 -11.886397 0 Loop time of 1.36463 on 1 procs for 447 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8855393956 -11.8863968954 -11.8863968954 Force two-norm initial, final = 0.136431 8.21542e-07 Force max component initial, final = 0.12687 6.70429e-07 Final line search alpha, max atom move = 1 6.70429e-07 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 84.01 Neigh | 0.010053 | 0.010053 | 0.010053 | 0.0 | 0.74 Comm | 0.054904 | 0.054904 | 0.054904 | 0.0 | 4.02 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.04 Other | | 0.1525 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 7 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 : 447883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447883 -11.878144 -11.878144 92.947337 -13.590651 11.516586 280.91608 -11.878144 0 447900 -11.878862 -11.878862 -6.4066636 -8.4651043 8.2831336 -19.03802 -11.878862 0 448000 -11.878978 -11.878978 1.503337 1.9320264 1.2048398 1.3731448 -11.878978 0 448100 -11.87898 -11.87898 0.042619338 -0.99963318 0.27002427 0.85746692 -11.87898 0 448200 -11.878981 -11.878981 -1.1825943 -0.69496694 -1.147561 -1.7052549 -11.878981 0 448300 -11.878981 -11.878981 0.098709026 0.35184628 -0.12020849 0.064489292 -11.878981 0 448400 -11.878981 -11.878981 0.037973719 0.078947075 0.049836627 -0.014862546 -11.878981 0 448500 -11.878981 -11.878981 0.0024279776 0.0042520944 -0.0021620891 0.0051939274 -11.878981 0 448600 -11.878981 -11.878981 -0.00034428223 0.0017310202 -0.0024021529 -0.00036171401 -11.878981 0 448700 -11.878981 -11.878981 2.0051123e-06 6.6140022e-06 -8.1581888e-06 7.5595234e-06 -11.878981 0 Loop time of 1.35005 on 1 procs for 817 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 = -11.878144356 -11.8789809502 -11.8789809502 Force two-norm initial, final = 0.135783 1.50011e-08 Force max component initial, final = 0.126337 3.6706e-09 Final line search alpha, max atom move = 1 3.6706e-09 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 5.05 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.08 Other | | 0.1638 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448700 -11.876149 -11.876149 32.487742 7.563194 -8.8023895 98.70242 -11.876149 0 448800 -11.876258 -11.876258 1.7815872 1.7298132 1.1492093 2.4657392 -11.876258 0 448900 -11.876259 -11.876259 0.87256148 1.5646398 0.25728949 0.79575515 -11.876259 0 449000 -11.87626 -11.87626 0.37210476 -0.071170585 0.54587634 0.64160852 -11.87626 0 449100 -11.87626 -11.87626 -0.025265436 -0.0025538058 -0.032689799 -0.040552703 -11.87626 0 449200 -11.87626 -11.87626 -0.02660977 -0.0316477 -0.010383617 -0.037797992 -11.87626 0 449300 -11.87626 -11.87626 -0.00022941798 -0.0003458713 -0.00016895106 -0.00017343158 -11.87626 0 449400 -11.87626 -11.87626 -2.1484155e-06 -1.1146339e-06 -4.0731809e-06 -1.2574317e-06 -11.87626 0 449406 -11.87626 -11.87626 -3.665449e-09 -1.0105327e-07 -1.0743226e-08 1.0080015e-07 -11.87626 0 Loop time of 1.15487 on 1 procs for 706 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.87614894 -11.8762596655 -11.8762596655 Force two-norm initial, final = 0.0478557 1.09303e-09 Force max component initial, final = 0.0444117 2.35996e-10 Final line search alpha, max atom move = 0.5 1.17998e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98072 | 0.98072 | 0.98072 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044889 | 0.044889 | 0.044889 | 0.0 | 3.89 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.1282 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 449406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449406 -11.868681 -11.868681 87.876853 -14.477488 9.2131061 268.89494 -11.868681 0 449500 -11.869428 -11.869428 2.2687401 2.1667419 1.3185429 3.3209353 -11.869428 0 449600 -11.869429 -11.869429 -0.54030599 -1.1876608 -0.4695777 0.036320495 -11.869429 0 449700 -11.869429 -11.869429 -0.064876744 -0.017839163 -0.035396614 -0.14139445 -11.869429 0 449800 -11.869429 -11.869429 0.0032553378 0.0094607067 0.0013616309 -0.0010563243 -11.869429 0 449900 -11.869429 -11.869429 0.00095292655 0.00027821303 0.0013706589 0.0012099077 -11.869429 0 450000 -11.869429 -11.869429 -1.0615721e-06 9.4390432e-06 -5.6047119e-05 4.3423359e-05 -11.869429 0 450100 -11.869429 -11.869429 -3.3467963e-06 -4.8082969e-06 -2.0555453e-06 -3.1765466e-06 -11.869429 0 450200 -11.869429 -11.869429 -3.026262e-07 -9.7638183e-07 1.0932778e-06 -1.0247746e-06 -11.869429 0 450300 -11.869429 -11.869429 -2.4890699e-07 -1.6583318e-07 -4.9082799e-07 -9.005978e-08 -11.869429 0 450400 -11.869429 -11.869429 2.190037e-09 -2.7658836e-09 2.3191928e-09 7.0168019e-09 -11.869429 0 450492 -11.869429 -11.869429 1.4409791e-08 3.3065099e-08 4.7299327e-09 5.4343402e-09 -11.869429 0 Loop time of 1.88127 on 1 procs for 1086 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8686806516 -11.8694289383 -11.8694289383 Force two-norm initial, final = 0.129629 1.5272e-11 Force max component initial, final = 0.121013 1.48892e-11 Final line search alpha, max atom move = 1 1.48892e-11 Iterations, force evaluations = 1086 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 83.17 Neigh | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.16 Comm | 0.084267 | 0.084267 | 0.084267 | 0.0 | 4.48 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.08 Other | | 0.2276 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 2 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 : 450492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450492 -11.86294 -11.86294 74.916545 -16.913626 7.805028 233.85823 -11.86294 0 450500 -11.863357 -11.863357 -57.830297 -39.916584 -155.34795 21.773638 -11.863357 0 450600 -11.863509 -11.863509 1.5954 5.7679242 -1.7204971 0.73877278 -11.863509 0 450700 -11.863512 -11.863512 0.070119572 -1.4296745 1.1174847 0.52254844 -11.863512 0 450800 -11.863513 -11.863513 0.11079333 -0.30548326 0.026872048 0.61099119 -11.863513 0 450900 -11.863513 -11.863513 -0.067408433 -0.00077564197 -0.027982591 -0.17346707 -11.863513 0 451000 -11.863513 -11.863513 -0.00060470557 3.3043926e-05 -0.011853151 0.01000599 -11.863513 0 451100 -11.863513 -11.863513 0.00086472676 -0.0021489673 0.0066087569 -0.0018656093 -11.863513 0 451198 -11.863513 -11.863513 -4.6079222e-07 -4.5947908e-05 5.2678956e-05 -8.1134244e-06 -11.863513 0 Loop time of 1.14151 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8629399282 -11.8635128995 -11.8635128995 Force two-norm initial, final = 0.11285 1.77787e-07 Force max component initial, final = 0.105298 4.34426e-08 Final line search alpha, max atom move = 0.5 2.17213e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96926 | 0.96926 | 0.96926 | 0.0 | 84.91 Neigh | 0.006068 | 0.006068 | 0.006068 | 0.0 | 0.53 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 3.78 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.122 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 5 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 : 451198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451198 -11.858141 -11.858141 62.487247 -16.686349 7.0423874 197.1057 -11.858141 0 451200 -11.858177 -11.858177 16.870813 51.06806 43.043752 -43.499374 -11.858177 0 451300 -11.858548 -11.858548 -0.69867307 -0.99946866 -2.1412258 1.0446753 -11.858548 0 451400 -11.858553 -11.858553 -0.3991958 -0.2300987 -0.50644076 -0.46104795 -11.858553 0 451500 -11.858553 -11.858553 -0.042619357 -0.19393264 0.12729397 -0.061219401 -11.858553 0 451600 -11.858553 -11.858553 -0.016580874 -0.0058893469 -0.031396651 -0.012456625 -11.858553 0 451658 -11.858553 -11.858553 0.0001256252 0.00014995601 6.2098341e-05 0.00016482124 -11.858553 0 Loop time of 0.710444 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8581411733 -11.8585533565 -11.8585533565 Force two-norm initial, final = 0.0951515 2.26893e-07 Force max component initial, final = 0.0887878 7.42445e-08 Final line search alpha, max atom move = 0.5 3.71222e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59939 | 0.59939 | 0.59939 | 0.0 | 84.37 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.28 Comm | 0.028262 | 0.028262 | 0.028262 | 0.0 | 3.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.07997 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 2 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 : 451658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451658 -11.854276 -11.854276 50.383098 -14.792605 6.2573984 159.6845 -11.854276 0 451700 -11.854542 -11.854542 4.5789937 1.9797698 9.7799605 1.9772509 -11.854542 0 451800 -11.85455 -11.85455 0.09642584 0.40057391 0.064095027 -0.17539142 -11.85455 0 451900 -11.85455 -11.85455 0.018957731 -0.13137004 0.15668028 0.031562959 -11.85455 0 452000 -11.85455 -11.85455 -0.006195469 0.01437475 -0.06471498 0.031753824 -11.85455 0 452100 -11.85455 -11.85455 0.00090550077 0.0042455665 0.0071607312 -0.0086897955 -11.85455 0 452200 -11.85455 -11.85455 0.00085953232 -0.0047667956 -0.00035418452 0.0076995771 -11.85455 0 452300 -11.85455 -11.85455 0.00035281233 0.0015643051 -0.0001264975 -0.00037937057 -11.85455 0 452365 -11.85455 -11.85455 -9.9587084e-06 -3.0882143e-05 7.6061614e-07 2.4540123e-07 -11.85455 0 Loop time of 1.31031 on 1 procs for 707 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8542761218 -11.8545495731 -11.8545495731 Force two-norm initial, final = 0.077094 2.56424e-07 Force max component initial, final = 0.0719582 5.41401e-08 Final line search alpha, max atom move = 0.5 2.70701e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046173 | 0.046173 | 0.046173 | 0.0 | 3.52 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.07 Other | | 0.1707 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452365 -11.851313 -11.851313 38.576885 -11.77867 4.4706021 123.03872 -11.851313 0 452400 -11.851469 -11.851469 0.81716198 0.80237141 1.1508412 0.49827336 -11.851469 0 452500 -11.851476 -11.851476 0.24805648 -0.020609685 0.077270058 0.68750908 -11.851476 0 452600 -11.851477 -11.851477 0.03403442 0.06674699 0.095931607 -0.060575338 -11.851477 0 452700 -11.851477 -11.851477 -0.0051329011 -0.018135465 -0.016971065 0.019707827 -11.851477 0 452800 -11.851477 -11.851477 -0.0022713639 -0.0018815606 -0.002664567 -0.002267964 -11.851477 0 452900 -11.851477 -11.851477 -0.00011085332 -2.7073542e-05 -0.00021514349 -9.0342918e-05 -11.851477 0 453000 -11.851477 -11.851477 -1.5629863e-07 6.0086276e-08 -5.0444715e-07 -2.4535026e-08 -11.851477 0 453095 -11.851477 -11.851477 -3.1920716e-09 -3.9892795e-08 -4.2195673e-08 7.2512254e-08 -11.851477 0 Loop time of 1.16992 on 1 procs for 730 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 = -11.8513133018 -11.8514768098 -11.8514768098 Force two-norm initial, final = 0.0593509 4.35832e-11 Force max component initial, final = 0.0554618 3.26862e-11 Final line search alpha, max atom move = 1 3.26862e-11 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99224 | 0.99224 | 0.99224 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 3.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.07 Other | | 0.131 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453095 -11.849227 -11.849227 26.746024 -9.3509902 2.9438852 86.645176 -11.849227 0 453100 -11.849279 -11.849279 -52.552632 -56.4853 -48.558706 -52.61389 -11.849279 0 453200 -11.84931 -11.84931 -0.50393421 -0.88399291 -0.16197844 -0.46583127 -11.84931 0 453300 -11.84931 -11.84931 -0.042306272 -0.053663604 -0.058344015 -0.014911195 -11.84931 0 453400 -11.84931 -11.84931 0.00031341442 0.00059189798 -0.00086100805 0.0012093533 -11.84931 0 453500 -11.84931 -11.84931 -2.6919918e-05 -0.00014675265 0.00011386356 -4.7870662e-05 -11.84931 0 453600 -11.84931 -11.84931 1.4387304e-07 1.4960134e-07 4.5247254e-08 2.3677053e-07 -11.84931 0 453700 -11.84931 -11.84931 -7.4873365e-09 7.6813399e-09 -6.7577588e-09 -2.3385591e-08 -11.84931 0 453742 -11.84931 -11.84931 -1.2894598e-10 -5.8881342e-11 -2.0571176e-10 -1.2224483e-10 -11.84931 0 Loop time of 1.09579 on 1 procs for 647 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8492273152 -11.8493096265 -11.8493096265 Force two-norm initial, final = 0.0418104 2.22792e-13 Force max component initial, final = 0.0390663 9.27653e-14 Final line search alpha, max atom move = 1 9.27653e-14 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91557 | 0.91557 | 0.91557 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038967 | 0.038967 | 0.038967 | 0.0 | 3.56 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.1403 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453742 -11.847993 -11.847993 15.998758 -5.0844598 1.8892818 51.191452 -11.847993 0 453800 -11.848021 -11.848021 0.17148304 0.42769908 0.032812313 0.053937721 -11.848021 0 453900 -11.848022 -11.848022 -0.060213281 0.079336078 0.052409125 -0.31238505 -11.848022 0 454000 -11.848022 -11.848022 -0.043656519 -0.035246048 -0.054607835 -0.041115674 -11.848022 0 454100 -11.848022 -11.848022 -0.045006137 -0.026538321 -0.072847906 -0.035632185 -11.848022 0 454145 -11.848022 -11.848022 -0.00079997337 0.00030338844 1.4455211e-05 -0.0027177638 -11.848022 0 Loop time of 0.642116 on 1 procs for 403 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8479925732 -11.8480217851 -11.8480217851 Force two-norm initial, final = 0.024677 1.63477e-06 Force max component initial, final = 0.0230851 1.2256e-06 Final line search alpha, max atom move = 1 1.2256e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55425 | 0.55425 | 0.55425 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 3.65 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.06382 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 454145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454145 -11.8476 -11.8476 5.1870067 -1.5227658 0.71824454 16.365541 -11.8476 0 454200 -11.847603 -11.847603 0.39031856 0.53287185 0.25146185 0.38662197 -11.847603 0 454300 -11.847603 -11.847603 -0.007591475 -0.031174394 0.051093931 -0.042693962 -11.847603 0 454400 -11.847603 -11.847603 -0.0010269162 -0.00048707054 -0.00048060673 -0.0021130715 -11.847603 0 454500 -11.847603 -11.847603 -2.1977647e-08 -5.0481945e-06 3.7658585e-06 1.216403e-06 -11.847603 0 Loop time of 0.597192 on 1 procs for 355 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.847599902 -11.8476030128 -11.8476030128 Force two-norm initial, final = 0.00790547 7.0123e-09 Force max component initial, final = 0.00738095 2.27685e-09 Final line search alpha, max atom move = 0.5 1.13842e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51235 | 0.51235 | 0.51235 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 3.67 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.07 Other | | 0.06244 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454500 -11.848041 -11.848041 -5.0736373 2.0533635 -0.63004114 -16.644234 -11.848041 0 454600 -11.848044 -11.848044 0.017515055 -0.0013567754 0.0022026833 0.051699257 -11.848044 0 454700 -11.848044 -11.848044 -0.014095137 -0.016117739 -0.016284517 -0.0098831557 -11.848044 0 454800 -11.848044 -11.848044 0.00010094943 0.00073295316 0.00016081749 -0.00059092237 -11.848044 0 454855 -11.848044 -11.848044 2.8463772e-07 -3.201427e-05 1.5903902e-05 1.6964281e-05 -11.848044 0 Loop time of 0.542144 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8480406078 -11.8480438334 -11.8480438334 Force two-norm initial, final = 0.00804945 1.09314e-07 Force max component initial, final = 0.0075069 2.24421e-08 Final line search alpha, max atom move = 0.5 1.12211e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4618 | 0.4618 | 0.4618 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 3.82 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.07 Other | | 0.05914 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454855 -11.849318 -11.849318 -15.086962 5.3484869 -1.3485516 -49.260821 -11.849318 0 454900 -11.849346 -11.849346 -1.5756621 4.9141269 -4.7687161 -4.872397 -11.849346 0 455000 -11.849347 -11.849347 0.14107699 0.16356097 -0.030563667 0.29023366 -11.849347 0 455100 -11.849347 -11.849347 -0.15639996 -0.29475575 -0.10588324 -0.068560885 -11.849347 0 455200 -11.849347 -11.849347 0.0030541249 -0.0058338947 0.020172589 -0.0051763194 -11.849347 0 455300 -11.849347 -11.849347 0.00054147049 0.00072173919 0.00077910737 0.00012356492 -11.849347 0 455400 -11.849347 -11.849347 -8.3613358e-05 -0.00036624357 -0.00031495804 0.00043036153 -11.849347 0 455500 -11.849347 -11.849347 -1.6562698e-05 3.5492921e-05 3.1323601e-05 -0.00011650462 -11.849347 0 455537 -11.849347 -11.849347 5.2574976e-06 9.5309795e-06 9.9966432e-06 -3.7551301e-06 -11.849347 0 Loop time of 1.25725 on 1 procs for 682 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8493184545 -11.8493470273 -11.8493470273 Force two-norm initial, final = 0.0237652 7.21676e-09 Force max component initial, final = 0.0222169 4.50811e-09 Final line search alpha, max atom move = 1 4.50811e-09 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062199 | 0.062199 | 0.062199 | 0.0 | 4.95 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.1345 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68002 ave 68002 max 68002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68002 Ave neighs/atom = 586.224 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 : 455537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455537 -11.851451 -11.851451 -25.150499 8.6177051 -2.7133559 -81.355847 -11.851451 0 455600 -11.851526 -11.851526 -0.53745543 -2.5534415 -3.3259162 4.2669914 -11.851526 0 455700 -11.85153 -11.85153 0.37617623 1.1791954 0.42608138 -0.47674806 -11.85153 0 455800 -11.85153 -11.85153 -0.27799311 -0.28743118 0.06597199 -0.61252013 -11.85153 0 455900 -11.85153 -11.85153 0.0022882936 0.0040310017 0.0030453369 -0.00021145781 -11.85153 0 456000 -11.85153 -11.85153 -0.0018459013 -0.057271917 0.012512092 0.039222121 -11.85153 0 456100 -11.85153 -11.85153 0.0097499521 -0.020925587 0.010053091 0.040122353 -11.85153 0 456200 -11.85153 -11.85153 0.0013572946 0.0016600325 0.00075126983 0.0016605815 -11.85153 0 456300 -11.85153 -11.85153 -2.5531563e-05 -3.833928e-05 -9.1879947e-06 -2.9067415e-05 -11.85153 0 456400 -11.85153 -11.85153 -5.9856688e-07 -3.6700395e-06 3.8354264e-06 -1.9610875e-06 -11.85153 0 456500 -11.85153 -11.85153 -1.4559052e-07 -1.3134069e-07 -1.3986198e-07 -1.6556888e-07 -11.85153 0 456600 -11.85153 -11.85153 1.0195486e-10 1.776488e-09 2.4844265e-09 -3.9550499e-09 -11.85153 0 456700 -11.85153 -11.85153 1.2012431e-10 -3.7781454e-10 -5.390695e-10 1.277257e-09 -11.85153 0 456725 -11.85153 -11.85153 -1.4158969e-09 -1.8192865e-09 1.2368888e-09 -3.6652929e-09 -11.85153 0 Loop time of 2.26117 on 1 procs for 1188 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8514507035 -11.8515298212 -11.8515298212 Force two-norm initial, final = 0.0392357 1.97235e-12 Force max component initial, final = 0.0366881 1.6529e-12 Final line search alpha, max atom move = 1 1.6529e-12 Iterations, force evaluations = 1188 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9359 | 1.9359 | 1.9359 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077227 | 0.077227 | 0.077227 | 0.0 | 3.42 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.07 Other | | 0.2461 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67954 ave 67954 max 67954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67954 Ave neighs/atom = 585.81 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 : 456725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456725 -11.854458 -11.854458 -35.71502 9.6058898 -4.1519984 -112.59895 -11.854458 0 456800 -11.854608 -11.854608 1.2765844 -3.6282764 2.6843042 4.7737254 -11.854608 0 456900 -11.854613 -11.854613 -0.58066121 -0.37232166 -1.1856157 -0.18404624 -11.854613 0 457000 -11.854613 -11.854613 -0.089328602 -0.042144128 -0.021754937 -0.20408674 -11.854613 0 457100 -11.854613 -11.854613 -0.006476675 -0.038116338 -0.015454936 0.034141249 -11.854613 0 457171 -11.854613 -11.854613 -7.6214507e-06 1.0151211e-05 -2.3378679e-05 -9.6368845e-06 -11.854613 0 Loop time of 0.721449 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8544583842 -11.8546131208 -11.8546131208 Force two-norm initial, final = 0.054235 5.8681e-08 Force max component initial, final = 0.0507686 1.23415e-08 Final line search alpha, max atom move = 0.5 6.17075e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59782 | 0.59782 | 0.59782 | 0.0 | 82.86 Neigh | 0.017532 | 0.017532 | 0.017532 | 0.0 | 2.43 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 3.87 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.07 Other | | 0.07752 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 14 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 : 457171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457171 -11.858372 -11.858372 -45.515065 11.902534 -5.6300687 -142.81766 -11.858372 0 457200 -11.858602 -11.858602 15.219589 14.195938 6.051615 25.411213 -11.858602 0 457300 -11.858626 -11.858626 0.58854152 0.48886224 0.34670899 0.93005332 -11.858626 0 457400 -11.858626 -11.858626 0.012115569 0.046075979 0.015447167 -0.025176439 -11.858626 0 457500 -11.858626 -11.858626 0.00042378131 -9.6867084e-05 0.0011700849 0.00019812614 -11.858626 0 457526 -11.858626 -11.858626 -1.5067152e-05 -6.9168151e-06 -2.2016169e-05 -1.6268472e-05 -11.858626 0 Loop time of 0.589153 on 1 procs for 355 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 = -11.8583720396 -11.8586263859 -11.8586263859 Force two-norm initial, final = 0.0688191 3.95534e-07 Force max component initial, final = 0.0643777 9.53504e-08 Final line search alpha, max atom move = 0.5 4.76752e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48373 | 0.48373 | 0.48373 | 0.0 | 82.11 Neigh | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.97 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 3.98 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.06388 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 14 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 : 457526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457526 -11.863215 -11.863215 -54.87036 13.144688 -6.0938936 -171.66187 -11.863215 0 457600 -11.863587 -11.863587 1.9982744 0.58897684 2.5867216 2.8191248 -11.863587 0 457700 -11.863591 -11.863591 -0.0034258915 -0.28352538 -0.026561205 0.29980891 -11.863591 0 457800 -11.863591 -11.863591 0.00042853511 -0.0033530751 0.0043685389 0.00027014149 -11.863591 0 457809 -11.863591 -11.863591 -0.00039298899 0.0013140643 -0.0038058823 0.001312851 -11.863591 0 Loop time of 0.502063 on 1 procs for 283 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 = -11.8632152321 -11.8635909202 -11.8635909202 Force two-norm initial, final = 0.0827197 1.9971e-06 Force max component initial, final = 0.0773554 1.71445e-06 Final line search alpha, max atom move = 1 1.71445e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41563 | 0.41563 | 0.41563 | 0.0 | 82.79 Neigh | 0.015701 | 0.015701 | 0.015701 | 0.0 | 3.13 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.07 Other | | 0.05103 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 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 : 457809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457809 -11.868999 -11.868999 -64.848111 12.795472 -8.3997262 -198.94008 -11.868999 0 457900 -11.869514 -11.869514 -0.86019967 -0.53575117 -1.2689102 -0.77593761 -11.869514 0 458000 -11.869515 -11.869515 0.013174021 0.02236604 0.042617879 -0.025461858 -11.869515 0 458100 -11.869515 -11.869515 0.00086924415 -0.028340349 0.0029834841 0.027964597 -11.869515 0 458164 -11.869515 -11.869515 -1.056305e-06 2.8902811e-06 6.4719048e-06 -1.2531101e-05 -11.869515 0 Loop time of 0.611011 on 1 procs for 355 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8689989027 -11.8695149909 -11.8695149909 Force two-norm initial, final = 0.0958622 9.97102e-08 Force max component initial, final = 0.0896139 1.83735e-08 Final line search alpha, max atom move = 0.5 9.18677e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49078 | 0.49078 | 0.49078 | 0.0 | 80.32 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 3.64 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 3.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.07451 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 16 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 : 458164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458164 -11.875687 -11.875687 -72.600764 12.504426 -7.6753385 -222.63138 -11.875687 0 458200 -11.876297 -11.876297 11.417864 10.048341 12.055447 12.149802 -11.876297 0 458300 -11.876344 -11.876344 1.0487016 0.2721798 1.3833209 1.4906041 -11.876344 0 458400 -11.876345 -11.876345 0.27671512 0.63418796 0.62714412 -0.43118673 -11.876345 0 458500 -11.876345 -11.876345 0.37705387 0.36684291 0.13782144 0.62649727 -11.876345 0 458600 -11.876345 -11.876345 0.027900238 -0.035456376 0.19004834 -0.070891254 -11.876345 0 458700 -11.876345 -11.876345 2.9310763e-06 0.00047307782 0.00033767663 -0.00080196122 -11.876345 0 458800 -11.876345 -11.876345 -1.8509218e-06 2.5058544e-06 8.6173262e-06 -1.6675946e-05 -11.876345 0 458866 -11.876345 -11.876345 -1.924572e-07 -5.7964205e-07 1.9281619e-08 -1.7011178e-08 -11.876345 0 Loop time of 1.22425 on 1 procs for 702 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 = -11.8756873131 -11.8763453403 -11.8763453403 Force two-norm initial, final = 0.10726 3.566e-10 Force max component initial, final = 0.100241 2.60838e-10 Final line search alpha, max atom move = 1 2.60838e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 82.32 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 2.19 Comm | 0.059626 | 0.059626 | 0.059626 | 0.0 | 4.87 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.1288 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 25 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 : 458866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458866 -11.883141 -11.883141 -78.469331 9.3300831 -6.9135624 -237.82451 -11.883141 0 458900 -11.883856 -11.883856 8.3308827 5.7435021 16.373372 2.8757742 -11.883856 0 459000 -11.883911 -11.883911 -0.5425233 -0.95030974 0.21899419 -0.89625434 -11.883911 0 459100 -11.883911 -11.883911 -0.27342731 -0.41310692 -0.13551803 -0.27165698 -11.883911 0 459200 -11.883911 -11.883911 -0.014638553 -0.026828317 -0.0057380772 -0.011349264 -11.883911 0 459300 -11.883911 -11.883911 0.0070438774 0.0083059851 0.0070858903 0.0057397569 -11.883911 0 459400 -11.883911 -11.883911 2.7534826e-07 0.00022570292 0.00025856331 -0.00048344018 -11.883911 0 459500 -11.883911 -11.883911 -3.1519469e-05 -2.2482189e-05 -2.9368794e-05 -4.2707423e-05 -11.883911 0 459600 -11.883911 -11.883911 -2.8934407e-08 4.2184181e-07 -1.883075e-07 -3.2033753e-07 -11.883911 0 459700 -11.883911 -11.883911 5.4546215e-08 1.3779668e-07 6.698855e-08 -4.1146588e-08 -11.883911 0 459708 -11.883911 -11.883911 -2.4713737e-07 -1.2698057e-07 -1.7904688e-07 -4.3538467e-07 -11.883911 0 Loop time of 1.44028 on 1 procs for 842 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8831411005 -11.8839113305 -11.8839113305 Force two-norm initial, final = 0.114683 2.31678e-10 Force max component initial, final = 0.10703 1.95948e-10 Final line search alpha, max atom move = 1 1.95948e-10 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 84.12 Neigh | 0.016961 | 0.016961 | 0.016961 | 0.0 | 1.18 Comm | 0.052495 | 0.052495 | 0.052495 | 0.0 | 3.64 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.158 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 14 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 : 459708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459708 -11.891032 -11.891032 -81.243466 4.6399406 -5.3901742 -242.98016 -11.891032 0 459800 -11.89185 -11.89185 -0.86765259 -1.4180963 1.0883544 -2.2732158 -11.89185 0 459900 -11.891852 -11.891852 -0.081480333 -0.30415528 0.19048627 -0.13077199 -11.891852 0 460000 -11.891852 -11.891852 -0.0049073291 -0.0024202829 -0.0070649102 -0.0052367943 -11.891852 0 460063 -11.891852 -11.891852 -5.1201988e-07 3.1167576e-05 2.4853406e-05 -5.7557042e-05 -11.891852 0 Loop time of 0.616523 on 1 procs for 355 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8910320198 -11.8918518244 -11.8918518244 Force two-norm initial, final = 0.117244 1.15344e-07 Force max component initial, final = 0.109294 2.69096e-08 Final line search alpha, max atom move = 0.5 1.34548e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49878 | 0.49878 | 0.49878 | 0.0 | 80.90 Neigh | 0.013878 | 0.013878 | 0.013878 | 0.0 | 2.25 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 3.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.07 Other | | 0.08033 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 11 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 : 460063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460063 -11.898794 -11.898794 -78.519733 -1.9578004 -2.2126219 -231.38878 -11.898794 0 460100 -11.899508 -11.899508 -11.9833 -33.892428 3.3939445 -5.4514163 -11.899508 0 460200 -11.899544 -11.899544 -0.18896458 0.12756606 -0.35508006 -0.33937975 -11.899544 0 460300 -11.899544 -11.899544 0.29956269 0.18468914 0.40744291 0.30655601 -11.899544 0 460400 -11.899544 -11.899544 -0.070771948 -0.081963231 -0.13498192 0.0046293107 -11.899544 0 460500 -11.899544 -11.899544 -0.027623119 0.010274042 -0.039739918 -0.053403481 -11.899544 0 460600 -11.899544 -11.899544 0.0024709768 0.0016887339 0.0043840357 0.0013401607 -11.899544 0 460700 -11.899544 -11.899544 4.5144203e-06 -2.0403306e-05 1.0912465e-05 2.3034102e-05 -11.899544 0 460769 -11.899544 -11.899544 -2.7305441e-08 1.0756085e-07 -4.6103266e-07 2.7155549e-07 -11.899544 0 Loop time of 1.21061 on 1 procs for 706 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8987943299 -11.8995443157 -11.8995443157 Force two-norm initial, final = 0.111738 3.32279e-09 Force max component initial, final = 0.104027 6.16988e-10 Final line search alpha, max atom move = 0.5 3.08494e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 84.19 Neigh | 0.019554 | 0.019554 | 0.019554 | 0.0 | 1.62 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 3.73 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.08 Other | | 0.1256 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 16 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 : 460769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460769 -11.905529 -11.905529 -67.092994 -10.668865 4.4494793 -195.0596 -11.905529 0 460800 -11.906026 -11.906026 -1.8136743 -3.7303891 -5.2623862 3.5517524 -11.906026 0 460900 -11.90606 -11.90606 -2.0322697 -1.960039 -0.9623879 -3.1743823 -11.90606 0 461000 -11.906061 -11.906061 -0.43509255 0.11102028 -1.455429 0.039131033 -11.906061 0 461100 -11.906061 -11.906061 0.017717714 -0.042607591 0.098411319 -0.0026505865 -11.906061 0 461200 -11.906061 -11.906061 -0.0043439698 -0.0072962254 -0.00029541823 -0.0054402657 -11.906061 0 461286 -11.906061 -11.906061 -5.492792e-05 -2.7698008e-06 -0.00043496228 0.00027294833 -11.906061 0 Loop time of 0.89236 on 1 procs for 517 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055294705 -11.9060608126 -11.9060608126 Force two-norm initial, final = 0.094421 2.31591e-07 Force max component initial, final = 0.0876526 1.95382e-07 Final line search alpha, max atom move = 1 1.95382e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75447 | 0.75447 | 0.75447 | 0.0 | 84.55 Neigh | 0.015984 | 0.015984 | 0.015984 | 0.0 | 1.79 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 3.60 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.08906 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 13 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 : 461286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461286 -11.910102 -11.910102 -44.144721 -19.420934 13.751063 -126.76429 -11.910102 0 461300 -11.910294 -11.910294 -12.965295 -12.030264 16.846222 -43.711845 -11.910294 0 461400 -11.910326 -11.910326 -0.83688276 -1.3142687 -0.51187065 -0.68450892 -11.910326 0 461500 -11.910326 -11.910326 0.071536937 0.058283073 0.065377463 0.090950277 -11.910326 0 461600 -11.910326 -11.910326 0.00035147435 0.00091188132 7.6240134e-05 6.6301606e-05 -11.910326 0 461649 -11.910326 -11.910326 -5.7877608e-07 2.2909096e-07 -1.8763776e-06 -8.9041635e-08 -11.910326 0 Loop time of 0.94861 on 1 procs for 363 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9101017992 -11.9103257561 -11.9103257561 Force two-norm initial, final = 0.0623754 4.81913e-09 Force max component initial, final = 0.0569409 1.05108e-09 Final line search alpha, max atom move = 0.5 5.25542e-10 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76822 | 0.76822 | 0.76822 | 0.0 | 80.98 Neigh | 0.0052381 | 0.0052381 | 0.0052381 | 0.0 | 0.55 Comm | 0.078048 | 0.078048 | 0.078048 | 0.0 | 8.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.05 Other | | 0.09648 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 4 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 : 461649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461649 -11.911554 -11.911554 -14.119297 -27.962657 22.894004 -37.28924 -11.911554 0 461700 -11.911573 -11.911573 -1.4878602 -1.0381618 -4.5531074 1.1276887 -11.911573 0 461800 -11.911574 -11.911574 -0.023140689 -0.11522343 -0.02780144 0.073602802 -11.911574 0 461900 -11.911574 -11.911574 -0.02453164 -0.090563121 0.045333846 -0.028365644 -11.911574 0 462000 -11.911574 -11.911574 -0.0036484439 -0.004196558 -0.0045170818 -0.0022316919 -11.911574 0 462100 -11.911574 -11.911574 -0.0001950207 -0.00058762578 0.00038786108 -0.00038529742 -11.911574 0 462200 -11.911574 -11.911574 -5.7710825e-06 5.0550121e-06 -2.0152055e-05 -2.2162045e-06 -11.911574 0 462300 -11.911574 -11.911574 7.7674969e-07 4.0908658e-07 9.8143969e-07 9.3972278e-07 -11.911574 0 462371 -11.911574 -11.911574 -1.2300561e-10 -3.1102087e-10 3.2315508e-09 -3.2895468e-09 -11.911574 0 Loop time of 1.72755 on 1 procs for 722 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9115541832 -11.9115735842 -11.9115735842 Force two-norm initial, final = 0.0242981 4.28778e-12 Force max component initial, final = 0.0167458 1.47728e-12 Final line search alpha, max atom move = 0.5 7.38642e-13 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093439 | 0.093439 | 0.093439 | 0.0 | 5.41 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.2341 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 462371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462371 -11.909761 -11.909761 18.449446 -35.025978 32.527812 57.846503 -11.909761 0 462400 -11.909803 -11.909803 7.7793072 11.407723 8.9108409 3.0193576 -11.909803 0 462500 -11.909806 -11.909806 0.45471613 0.318565 0.44950558 0.5960778 -11.909806 0 462600 -11.909806 -11.909806 0.22681846 0.12370566 0.30110212 0.2556476 -11.909806 0 462700 -11.909806 -11.909806 0.027138196 0.066036156 0.012699149 0.0026792839 -11.909806 0 462800 -11.909806 -11.909806 0.0066401423 0.005499471 0.0080647122 0.0063562437 -11.909806 0 462900 -11.909806 -11.909806 -0.0071083803 -0.01117245 -0.0024181408 -0.0077345504 -11.909806 0 463000 -11.909806 -11.909806 0.000800602 -0.00042215673 0.0015793959 0.0012445669 -11.909806 0 463032 -11.909806 -11.909806 -0.00013066229 0.00027986544 -0.00046909284 -0.00020275946 -11.909806 0 Loop time of 1.76577 on 1 procs for 661 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9097611677 -11.9098062136 -11.9098062136 Force two-norm initial, final = 0.0353382 2.7571e-07 Force max component initial, final = 0.0259758 2.1064e-07 Final line search alpha, max atom move = 1 2.1064e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.52 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1782 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 463032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463032 -11.905534 -11.905534 45.283767 -37.704474 38.649063 134.90671 -11.905534 0 463100 -11.905759 -11.905759 -3.5394809 -7.2761397 0.21886881 -3.5611717 -11.905759 0 463200 -11.905759 -11.905759 -0.024203448 -0.12078904 -0.048203346 0.096382036 -11.905759 0 463300 -11.905759 -11.905759 -9.5425767e-05 -0.00016074339 -5.0391609e-05 -7.5142297e-05 -11.905759 0 463400 -11.905759 -11.905759 9.2370991e-07 4.9894085e-07 1.3726635e-06 8.995254e-07 -11.905759 0 Loop time of 0.63304 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.90553407 -11.9057592998 -11.9057592998 Force two-norm initial, final = 0.0697891 9.88343e-09 Force max component initial, final = 0.060585 2.36131e-09 Final line search alpha, max atom move = 0.5 1.18065e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5333 | 0.5333 | 0.5333 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 4.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.07369 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 463400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463400 -11.900092 -11.900092 62.881627 -35.65963 40.217289 184.08722 -11.900092 0 463500 -11.900482 -11.900482 0.34025304 0.53659188 0.21989325 0.26427399 -11.900482 0 463600 -11.900483 -11.900483 0.042988736 -0.13702799 0.082733993 0.18326021 -11.900483 0 463700 -11.900483 -11.900483 0.0051735674 0.027756991 -0.0041939598 -0.008042329 -11.900483 0 463800 -11.900483 -11.900483 -0.00015901869 0.0029394594 0.0024533156 -0.0058698311 -11.900483 0 463900 -11.900483 -11.900483 -0.00053060846 -0.00065840756 -0.00066354017 -0.00026987765 -11.900483 0 464000 -11.900483 -11.900483 -2.1937761e-05 -0.00011935391 -9.2097963e-05 0.00014563859 -11.900483 0 464100 -11.900483 -11.900483 -3.9318721e-05 9.3430744e-06 4.7614654e-05 -0.00017491389 -11.900483 0 464200 -11.900483 -11.900483 5.6343833e-06 8.236729e-06 4.9552209e-06 3.7112001e-06 -11.900483 0 464260 -11.900483 -11.900483 7.5805656e-07 1.2009625e-06 1.1172296e-06 -4.4022415e-08 -11.900483 0 Loop time of 1.45542 on 1 procs for 860 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9000922282 -11.9004825209 -11.9004825209 Force two-norm initial, final = 0.0922275 7.38497e-10 Force max component initial, final = 0.0826902 5.3972e-10 Final line search alpha, max atom move = 1 5.3972e-10 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 85.02 Neigh | 0.0025949 | 0.0025949 | 0.0025949 | 0.0 | 0.18 Comm | 0.054567 | 0.054567 | 0.054567 | 0.0 | 3.75 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.07 Other | | 0.1596 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 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 : 464260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464260 -11.894421 -11.894421 67.097536 -33.782479 37.897302 197.17778 -11.894421 0 464300 -11.894847 -11.894847 -2.0666703 1.8267467 -9.7466953 1.7199377 -11.894847 0 464400 -11.894865 -11.894865 0.68715474 0.22205204 1.1827408 0.65667137 -11.894865 0 464500 -11.894865 -11.894865 -0.01303621 -0.082725131 0.10701372 -0.063397213 -11.894865 0 464600 -11.894865 -11.894865 -0.012095438 -0.0019164764 -0.022030159 -0.012339678 -11.894865 0 464700 -11.894865 -11.894865 0.0005028819 0.0004311756 0.00059557336 0.00048189673 -11.894865 0 464800 -11.894865 -11.894865 8.4259875e-06 1.1357499e-05 7.6330476e-05 -6.2410012e-05 -11.894865 0 464900 -11.894865 -11.894865 -7.5181996e-07 -6.8160915e-07 -6.9123401e-07 -8.8261673e-07 -11.894865 0 464981 -11.894865 -11.894865 2.0360411e-09 4.1382959e-09 -1.2997766e-09 3.2696041e-09 -11.894865 0 Loop time of 1.70552 on 1 procs for 721 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8944209896 -11.8948648407 -11.8948648407 Force two-norm initial, final = 0.098076 1.165e-11 Force max component initial, final = 0.0885981 2.34803e-12 Final line search alpha, max atom move = 0.5 1.17402e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 82.95 Neigh | 0.0079451 | 0.0079451 | 0.0079451 | 0.0 | 0.47 Comm | 0.068399 | 0.068399 | 0.068399 | 0.0 | 4.01 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.06 Other | | 0.2132 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 6 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 : 464981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464981 -11.889129 -11.889129 64.913675 -30.105005 33.186141 191.65989 -11.889129 0 465000 -11.889493 -11.889493 6.96223 -15.501922 17.598314 18.790298 -11.889493 0 465100 -11.889536 -11.889536 0.39186808 0.27184245 0.42576538 0.4779964 -11.889536 0 465200 -11.889536 -11.889536 0.0054808985 -0.010352877 0.0062920837 0.020503488 -11.889536 0 465300 -11.889536 -11.889536 8.4596884e-05 -0.00016992298 0.00022586087 0.00019785277 -11.889536 0 465336 -11.889536 -11.889536 -8.4644741e-08 6.9283039e-07 -9.4166244e-08 -8.5259837e-07 -11.889536 0 Loop time of 0.937762 on 1 procs for 355 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8891285933 -11.8895361713 -11.8895361713 Force two-norm initial, final = 0.0946636 2.77315e-08 Force max component initial, final = 0.0861485 5.59946e-09 Final line search alpha, max atom move = 0.5 2.79973e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81401 | 0.81401 | 0.81401 | 0.0 | 86.80 Neigh | 0.0055873 | 0.0055873 | 0.0055873 | 0.0 | 0.60 Comm | 0.037546 | 0.037546 | 0.037546 | 0.0 | 4.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.05 Other | | 0.08002 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 4 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 : 465336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465336 -11.884534 -11.884534 56.870889 -25.128964 27.911808 167.82982 -11.884534 0 465400 -11.884846 -11.884846 7.7204749 11.014637 4.221068 7.9257194 -11.884846 0 465500 -11.884851 -11.884851 0.06233094 0.10904364 0.015514201 0.062434977 -11.884851 0 465600 -11.884851 -11.884851 0.00032777312 -0.00031294195 0.002585453 -0.0012891916 -11.884851 0 465700 -11.884851 -11.884851 -8.3196597e-06 -5.2129987e-06 -4.7630229e-06 -1.4982958e-05 -11.884851 0 465800 -11.884851 -11.884851 -3.1459942e-07 -9.4184935e-07 -5.4581997e-07 5.4387107e-07 -11.884851 0 465900 -11.884851 -11.884851 -3.7646717e-09 -5.5219766e-09 -6.7741325e-09 1.0020942e-09 -11.884851 0 465921 -11.884851 -11.884851 6.2103943e-09 8.542621e-09 4.9928727e-09 5.0956892e-09 -11.884851 0 Loop time of 1.01574 on 1 procs for 585 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8845340804 -11.8848507504 -11.8848507504 Force two-norm initial, final = 0.0827723 9.24052e-12 Force max component initial, final = 0.0754628 3.84255e-12 Final line search alpha, max atom move = 1 3.84255e-12 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85129 | 0.85129 | 0.85129 | 0.0 | 83.81 Neigh | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.20 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 4.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.113 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 2 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 : 465921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465921 -11.88079 -11.88079 46.902436 -19.831321 22.080131 138.4585 -11.88079 0 466000 -11.881005 -11.881005 0.27201713 -0.5786245 0.88781107 0.50686481 -11.881005 0 466100 -11.881005 -11.881005 0.0034182298 -0.06200985 -0.0081977924 0.080462332 -11.881005 0 466200 -11.881005 -11.881005 0.00019831234 0.0044265928 0.0043176874 -0.0081493432 -11.881005 0 466277 -11.881005 -11.881005 1.1952561e-05 8.2833812e-06 1.4627341e-05 1.2946962e-05 -11.881005 0 Loop time of 0.70794 on 1 procs for 356 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8807895577 -11.8810054502 -11.8810054502 Force two-norm initial, final = 0.068104 4.15075e-07 Force max component initial, final = 0.0622754 8.78717e-08 Final line search alpha, max atom move = 0.5 4.39359e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59866 | 0.59866 | 0.59866 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 3.13 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.06 Other | | 0.08656 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466277 -11.877962 -11.877962 35.752485 -14.95559 16.610437 105.60261 -11.877962 0 466300 -11.878077 -11.878077 0.41893792 1.7976376 -0.26756002 -0.27326383 -11.878077 0 466400 -11.878087 -11.878087 0.8235326 0.70762897 0.041457812 1.721511 -11.878087 0 466500 -11.878088 -11.878088 0.023914254 -0.30354073 0.32578073 0.049502761 -11.878088 0 466600 -11.878088 -11.878088 -0.046669769 -0.018044014 -0.027509596 -0.094455699 -11.878088 0 466700 -11.878088 -11.878088 0.0016315265 0.015000107 -0.0096748442 -0.00043068344 -11.878088 0 466800 -11.878088 -11.878088 0.0058021566 0.00093175659 0.0068358006 0.0096389126 -11.878088 0 466900 -11.878088 -11.878088 -0.0010067049 -0.001375114 -0.00085159695 -0.00079340375 -11.878088 0 466983 -11.878088 -11.878088 -9.6610463e-08 6.6451233e-06 -1.2923834e-06 -5.6425713e-06 -11.878088 0 Loop time of 1.10822 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8779623298 -11.8780878322 -11.8780878322 Force two-norm initial, final = 0.0518466 2.60695e-08 Force max component initial, final = 0.04751 6.929e-09 Final line search alpha, max atom move = 0.5 3.4645e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94291 | 0.94291 | 0.94291 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 3.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.1211 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466983 -11.876086 -11.876086 22.003713 -11.587932 10.027031 67.57204 -11.876086 0 467000 -11.876134 -11.876134 -5.6699707 -7.0478801 -5.2641276 -4.6979043 -11.876134 0 467100 -11.876141 -11.876141 -0.050640432 -0.28727488 0.18980344 -0.054449855 -11.876141 0 467200 -11.876141 -11.876141 -0.0021514396 -0.0032685379 -0.0021572212 -0.0010285597 -11.876141 0 467203 -11.876141 -11.876141 -6.8464383e-05 0.00018679638 3.0704434e-05 -0.00042289396 -11.876141 0 Loop time of 0.493274 on 1 procs for 220 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8760858132 -11.8761410258 -11.8761410258 Force two-norm initial, final = 0.0333927 3.41323e-07 Force max component initial, final = 0.0304064 1.90294e-07 Final line search alpha, max atom move = 0.5 9.51471e-08 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43332 | 0.43332 | 0.43332 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 4.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.05 Other | | 0.03944 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467203 -11.875168 -11.875168 10.807399 -4.8459507 4.8705717 32.397577 -11.875168 0 467300 -11.875182 -11.875182 -0.028733784 -0.041161742 -0.0097582285 -0.035281382 -11.875182 0 467400 -11.875182 -11.875182 -0.014734627 -0.019142241 -0.002057651 -0.023003989 -11.875182 0 467500 -11.875182 -11.875182 -0.00030154949 -0.00012082434 -0.0005697354 -0.00021408872 -11.875182 0 467559 -11.875182 -11.875182 4.57345e-08 8.5989895e-08 1.1311965e-07 -6.190605e-08 -11.875182 0 Loop time of 0.860272 on 1 procs for 356 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8751681118 -11.8751815281 -11.8751815281 Force two-norm initial, final = 0.0160269 6.92874e-09 Force max component initial, final = 0.0145803 1.63634e-09 Final line search alpha, max atom move = 0.5 8.18168e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71935 | 0.71935 | 0.71935 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 5.04 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.09696 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467559 -11.875203 -11.875203 -0.16642686 0.062511573 -0.067123488 -0.49466866 -11.875203 0 467600 -11.875203 -11.875203 0.012713973 0.017718622 0.0054872188 0.014936079 -11.875203 0 467664 -11.875203 -11.875203 0.00027270523 0.00041041589 0.00024087165 0.00016682816 -11.875203 0 Loop time of 0.176538 on 1 procs for 105 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.875203148 -11.8752031502 -11.8752031502 Force two-norm initial, final = 0.000236186 2.28427e-07 Force max component initial, final = 0.000222637 1.84717e-07 Final line search alpha, max atom move = 1 1.84717e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14878 | 0.14878 | 0.14878 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069759 | 0.0069759 | 0.0069759 | 0.0 | 3.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.08 Other | | 0.02062 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467664 -11.876196 -11.876196 -11.0826 4.9946428 -5.0532891 -33.189155 -11.876196 0 467700 -11.87621 -11.87621 2.0764421 1.8154538 2.8294743 1.5843982 -11.87621 0 467800 -11.87621 -11.87621 0.0094638493 0.10521934 -0.18604763 0.10921984 -11.87621 0 467900 -11.87621 -11.87621 -0.021939633 -0.004864151 0.034076787 -0.095031534 -11.87621 0 468000 -11.87621 -11.87621 0.01555984 0.0066622238 0.015714315 0.024302982 -11.87621 0 468100 -11.87621 -11.87621 0.00018090199 1.1432026e-05 8.5414397e-05 0.00044585954 -11.87621 0 468200 -11.87621 -11.87621 8.88752e-05 7.804863e-05 3.3981265e-05 0.00015459571 -11.87621 0 468300 -11.87621 -11.87621 6.2490775e-06 9.6037454e-06 1.1031226e-05 -1.8877383e-06 -11.87621 0 468400 -11.87621 -11.87621 -5.2456834e-07 -1.3245278e-06 8.5746907e-07 -1.1066463e-06 -11.87621 0 468500 -11.87621 -11.87621 -2.3235603e-08 -2.5171552e-08 -2.7072157e-08 -1.74631e-08 -11.87621 0 468561 -11.87621 -11.87621 2.0099656e-09 2.1782483e-10 1.9303121e-09 3.8817599e-09 -11.87621 0 Loop time of 2.57344 on 1 procs for 897 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 = -11.8761960901 -11.8762101068 -11.8762101068 Force two-norm initial, final = 0.0163655 1.98473e-12 Force max component initial, final = 0.0149375 1.74708e-12 Final line search alpha, max atom move = 1 1.74708e-12 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1493 | 2.1493 | 2.1493 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 4.19 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.04 Other | | 0.315 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 468561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468561 -11.878143 -11.878143 -21.809617 11.333835 -9.9868673 -66.775818 -11.878143 0 468600 -11.878196 -11.878196 0.18802627 -0.1530204 0.26793312 0.44916609 -11.878196 0 468700 -11.878198 -11.878198 0.021089827 -0.019703092 0.061637689 0.021334883 -11.878198 0 468800 -11.878198 -11.878198 0.00039372525 0.00020562219 0.0003868724 0.00058868117 -11.878198 0 468900 -11.878198 -11.878198 1.8538605e-06 3.3109228e-06 1.6620197e-06 5.8863905e-07 -11.878198 0 468981 -11.878198 -11.878198 -1.9165774e-06 3.0467343e-06 -7.2217025e-06 -1.5747639e-06 -11.878198 0 Loop time of 0.951794 on 1 procs for 420 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8781428947 -11.87819787 -11.87819787 Force two-norm initial, final = 0.0328807 3.65014e-09 Force max component initial, final = 0.0300519 3.24968e-09 Final line search alpha, max atom move = 1 3.24968e-09 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76413 | 0.76413 | 0.76413 | 0.0 | 80.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07017 | 0.07017 | 0.07017 | 0.0 | 7.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.1168 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468981 -11.881032 -11.881032 -32.621229 13.742496 -14.34704 -97.259143 -11.881032 0 469000 -11.881137 -11.881137 6.2237852 3.4470098 13.043172 2.1811735 -11.881137 0 469100 -11.881151 -11.881151 0.0671279 -0.41804032 0.43514821 0.18427581 -11.881151 0 469200 -11.881151 -11.881151 0.0077472533 -0.0079224857 0.17955103 -0.14838679 -11.881151 0 469257 -11.881151 -11.881151 -0.0083408933 -0.010938812 -0.015907233 0.0018233652 -11.881151 0 Loop time of 0.812947 on 1 procs for 276 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 = -11.8810315576 -11.881151353 -11.881151353 Force two-norm initial, final = 0.0477396 1.01674e-05 Force max component initial, final = 0.0437649 7.15666e-06 Final line search alpha, max atom move = 1 7.15666e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68442 | 0.68442 | 0.68442 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031096 | 0.031096 | 0.031096 | 0.0 | 3.83 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.05 Other | | 0.09696 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469257 -11.884831 -11.884831 -41.542797 18.907758 -18.42746 -125.10869 -11.884831 0 469300 -11.885024 -11.885024 -2.7120096 -4.866325 -5.2198926 1.9501887 -11.885024 0 469400 -11.885033 -11.885033 -0.0010984402 0.038482353 -0.11427328 0.072495611 -11.885033 0 469500 -11.885034 -11.885034 -0.29539138 -0.53134948 -0.38674987 0.031925206 -11.885034 0 469600 -11.885034 -11.885034 -0.025073179 -0.017067398 -0.024949021 -0.033203119 -11.885034 0 469694 -11.885034 -11.885034 -0.00080285197 -0.00035705774 -9.295995e-05 -0.0019585382 -11.885034 0 Loop time of 1.27221 on 1 procs for 437 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8848313911 -11.8850337329 -11.8850337329 Force two-norm initial, final = 0.0615097 9.06127e-07 Force max component initial, final = 0.0562853 8.81149e-07 Final line search alpha, max atom move = 1 8.81149e-07 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 2.15 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.04 Other | | 0.1139 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 469694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469694 -11.889457 -11.889457 -50.765555 21.934307 -24.479659 -149.75131 -11.889457 0 469700 -11.889655 -11.889655 -19.697606 -1.2696718 -55.692068 -2.131077 -11.889655 0 469800 -11.889751 -11.889751 -0.0062784153 -0.089082737 -0.060861276 0.13110877 -11.889751 0 469900 -11.889751 -11.889751 0.048647259 -0.01012725 0.029416237 0.12665279 -11.889751 0 470000 -11.889751 -11.889751 0.0025110592 0.0024851561 0.002850269 0.0021977525 -11.889751 0 470049 -11.889751 -11.889751 -1.846093e-07 -9.9889336e-07 6.3208733e-06 -5.8758078e-06 -11.889751 0 Loop time of 0.563728 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8894568323 -11.8897507554 -11.8897507554 Force two-norm initial, final = 0.0737346 4.20553e-08 Force max component initial, final = 0.0673546 9.68153e-09 Final line search alpha, max atom move = 0.5 4.84077e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47639 | 0.47639 | 0.47639 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022658 | 0.022658 | 0.022658 | 0.0 | 4.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.06408 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 470049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470049 -11.894732 -11.894732 -56.606161 25.987522 -28.821285 -166.98472 -11.894732 0 470100 -11.8951 -11.8951 -0.58000365 -2.6691703 4.8851563 -3.955997 -11.8951 0 470200 -11.895106 -11.895106 -0.12882782 -0.2812344 0.26383643 -0.3690855 -11.895106 0 470300 -11.895106 -11.895106 0.059493894 0.24061908 0.14408666 -0.20622407 -11.895106 0 470400 -11.895106 -11.895106 0.03661086 0.0018848937 0.01043797 0.097509715 -11.895106 0 470500 -11.895106 -11.895106 0.02761038 0.023239055 0.023969218 0.035622869 -11.895106 0 470600 -11.895106 -11.895106 0.00033108065 -7.9166923e-05 0.00053162731 0.00054078155 -11.895106 0 470700 -11.895106 -11.895106 -3.7107699e-05 -0.0004044818 0.0002565551 3.6603604e-05 -11.895106 0 470755 -11.895106 -11.895106 8.8151346e-08 -1.7507256e-06 -4.2657991e-07 2.4417595e-06 -11.895106 0 Loop time of 1.11787 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8947323327 -11.8951063223 -11.8951063223 Force two-norm initial, final = 0.0824555 2.33775e-08 Force max component initial, final = 0.0750826 5.03107e-09 Final line search alpha, max atom move = 0.5 2.51553e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94597 | 0.94597 | 0.94597 | 0.0 | 84.62 Neigh | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.21 Comm | 0.043152 | 0.043152 | 0.043152 | 0.0 | 3.86 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1254 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 2 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 : 470755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470755 -11.900334 -11.900334 -58.454738 29.092536 -32.502351 -171.9544 -11.900334 0 470800 -11.900724 -11.900724 -3.5111473 2.4606081 -4.6853838 -8.3086663 -11.900724 0 470900 -11.900737 -11.900737 -0.17737272 -0.084126215 0.019554811 -0.46754677 -11.900737 0 471000 -11.900737 -11.900737 0.022355955 0.046845182 0.13980298 -0.11958029 -11.900737 0 471097 -11.900737 -11.900737 0.0013435868 0.0010530429 -0.00038891169 0.0033666291 -11.900737 0 Loop time of 0.532772 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9003339782 -11.9007369928 -11.9007369928 Force two-norm initial, final = 0.0853778 1.88993e-06 Force max component initial, final = 0.0772906 1.51333e-06 Final line search alpha, max atom move = 1 1.51333e-06 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 83.93 Neigh | 0.0045784 | 0.0045784 | 0.0045784 | 0.0 | 0.86 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 3.94 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.05959 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 4 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 : 471097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471097 -11.905652 -11.905652 -54.298996 31.434357 -34.763368 -159.56798 -11.905652 0 471100 -11.905746 -11.905746 -0.79224835 -202.8125 45.902874 154.53288 -11.905746 0 471200 -11.906005 -11.906005 -1.640596 0.5867357 -2.4583344 -3.0501894 -11.906005 0 471300 -11.906006 -11.906006 -0.011404638 1.2065934 0.16791235 -1.4087197 -11.906006 0 471400 -11.906006 -11.906006 0.03067012 7.3097189e-05 0.0049599995 0.086977263 -11.906006 0 471500 -11.906006 -11.906006 0.00010016068 -0.00035136523 -0.00044841214 0.0011002594 -11.906006 0 471600 -11.906006 -11.906006 7.99959e-06 2.4860772e-05 -1.4440338e-05 1.3578335e-05 -11.906006 0 471700 -11.906006 -11.906006 1.9180885e-06 7.4284432e-07 2.9137199e-06 2.0977013e-06 -11.906006 0 471800 -11.906006 -11.906006 3.4087807e-07 -4.1343037e-07 7.5158287e-07 6.844817e-07 -11.906006 0 471803 -11.906006 -11.906006 3.420127e-10 4.2099296e-09 -3.7063563e-08 3.3879671e-08 -11.906006 0 Loop time of 1.1258 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9056521706 -11.9060058202 -11.9060058202 Force two-norm initial, final = 0.0800154 1.05672e-10 Force max component initial, final = 0.0716986 1.89842e-11 Final line search alpha, max atom move = 0.5 9.49208e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95059 | 0.95059 | 0.95059 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 4.02 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.1288 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 471803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471803 -11.909802 -11.909802 -41.546648 32.214577 -34.753815 -122.1007 -11.909802 0 471900 -11.910009 -11.910009 1.7080982 0.17257914 0.030573134 4.9211423 -11.910009 0 472000 -11.910009 -11.910009 -0.24839473 -0.50746694 -0.49127364 0.25355639 -11.910009 0 472100 -11.910009 -11.910009 -0.22809286 -0.21517437 -0.15894424 -0.31015997 -11.910009 0 472200 -11.910009 -11.910009 0.0026643886 -0.013352073 0.014977269 0.0063679705 -11.910009 0 472237 -11.910009 -11.910009 0.0050248947 0.0092272858 0.0014078902 0.0044395081 -11.910009 0 Loop time of 0.735395 on 1 procs for 434 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 = -11.9098022839 -11.9100089582 -11.9100089582 Force two-norm initial, final = 0.0628432 4.67504e-06 Force max component initial, final = 0.0548461 4.1431e-06 Final line search alpha, max atom move = 1 4.1431e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60757 | 0.60757 | 0.60757 | 0.0 | 82.62 Neigh | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.28 Comm | 0.049956 | 0.049956 | 0.049956 | 0.0 | 6.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.07 Other | | 0.07521 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 2 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 : 472237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472237 -11.911664 -11.911664 -17.536009 32.135126 -30.935126 -53.808026 -11.911664 0 472300 -11.911704 -11.911704 -0.47488026 -2.8418651 -0.58942875 2.0066531 -11.911704 0 472400 -11.911705 -11.911705 -0.10534575 0.073370088 0.17318708 -0.5625944 -11.911705 0 472500 -11.911705 -11.911705 -0.044323567 0.10225278 -0.24489175 0.0096682673 -11.911705 0 472600 -11.911705 -11.911705 0.024736901 0.025435577 0.017719688 0.031055438 -11.911705 0 472700 -11.911705 -11.911705 -0.008293551 -0.04529478 0.00098660054 0.019427527 -11.911705 0 472800 -11.911705 -11.911705 -0.0014951139 -0.0015585364 -3.7585418e-05 -0.00288922 -11.911705 0 472850 -11.911705 -11.911705 -0.00038046199 -0.0010845922 -0.0047634322 0.0047066384 -11.911705 0 Loop time of 1.34146 on 1 procs for 613 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9116643047 -11.9117052942 -11.9117052942 Force two-norm initial, final = 0.0328869 3.49204e-06 Force max component initial, final = 0.0241644 2.13924e-06 Final line search alpha, max atom move = 1 2.13924e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04694 | 0.04694 | 0.04694 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.07 Other | | 0.1395 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 472850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472850 -11.910343 -11.910343 14.979957 28.564387 -24.277558 40.65304 -11.910343 0 472900 -11.910365 -11.910365 -0.0022666544 -0.33914769 0.12506975 0.20727798 -11.910365 0 473000 -11.910365 -11.910365 -0.0001142652 -0.016324466 0.035871699 -0.019890028 -11.910365 0 473100 -11.910365 -11.910365 1.0326767e-05 -5.0148865e-05 8.7661581e-06 7.2363008e-05 -11.910365 0 473200 -11.910365 -11.910365 -1.0961632e-07 3.4318418e-07 -1.7928266e-07 -4.9275048e-07 -11.910365 0 473205 -11.910365 -11.910365 -8.8405504e-09 7.2002765e-08 -1.7644417e-07 7.7919754e-08 -11.910365 0 Loop time of 0.667865 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9103429949 -11.9103650299 -11.9103650299 Force two-norm initial, final = 0.0259246 4.06419e-10 Force max component initial, final = 0.018255 9.43155e-11 Final line search alpha, max atom move = 0.5 4.71578e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55816 | 0.55816 | 0.55816 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026854 | 0.026854 | 0.026854 | 0.0 | 4.02 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.08 Other | | 0.08219 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 473205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473205 -11.905766 -11.905766 51.063412 22.749319 -13.942407 144.38332 -11.905766 0 473300 -11.906016 -11.906016 3.098437 2.7421732 2.2526942 4.3004437 -11.906016 0 473400 -11.906017 -11.906017 0.0081683143 -0.0028114478 0.12495671 -0.097640315 -11.906017 0 473500 -11.906017 -11.906017 -0.12502002 -0.10549077 -0.18999416 -0.079575144 -11.906017 0 473600 -11.906017 -11.906017 0.0011669864 0.0029198819 -0.0035505163 0.0041315937 -11.906017 0 473693 -11.906017 -11.906017 0.00067545929 0.00035289266 0.00080695777 0.00086652743 -11.906017 0 Loop time of 1.0445 on 1 procs for 488 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9057661394 -11.9060165882 -11.9060165882 Force two-norm initial, final = 0.070941 5.56375e-07 Force max component initial, final = 0.0648393 3.89115e-07 Final line search alpha, max atom move = 1 3.89115e-07 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85937 | 0.85937 | 0.85937 | 0.0 | 82.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 3.41 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.07 Other | | 0.1488 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473693 -11.898834 -11.898834 79.023434 13.128559 -4.7075694 228.64931 -11.898834 0 473700 -11.89925 -11.89925 35.917887 29.931174 33.367645 44.45484 -11.89925 0 473800 -11.899434 -11.899434 -0.12019872 -0.73796143 0.55087869 -0.17351343 -11.899434 0 473900 -11.899435 -11.899435 -0.22466461 -0.053671699 -0.84827432 0.22795218 -11.899435 0 474000 -11.899435 -11.899435 -0.037596024 0.078066387 -0.24277298 0.051918516 -11.899435 0 474100 -11.899435 -11.899435 -0.0071202779 -0.0046199178 0.0011330145 -0.01787393 -11.899435 0 474200 -11.899435 -11.899435 -0.0053066199 0.0073337191 -0.0032226686 -0.02003091 -11.899435 0 474300 -11.899435 -11.899435 -0.0023301732 -0.0074148958 -0.010725057 0.011149433 -11.899435 0 474399 -11.899435 -11.899435 -3.3802559e-06 -0.00027355341 -0.00034971332 0.00061312596 -11.899435 0 Loop time of 1.34462 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8988340023 -11.8994347514 -11.8994347514 Force two-norm initial, final = 0.110899 5.1894e-07 Force max component initial, final = 0.102707 2.75387e-07 Final line search alpha, max atom move = 0.5 1.37694e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 83.26 Neigh | 0.005326 | 0.005326 | 0.005326 | 0.0 | 0.40 Comm | 0.060633 | 0.060633 | 0.060633 | 0.0 | 4.51 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.07 Other | | 0.158 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 4 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 : 474399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474399 -11.890842 -11.890842 94.523861 1.4373346 2.9338859 279.20036 -11.890842 0 474400 -11.890894 -11.890894 -70.776705 -76.723932 -73.406575 -62.199607 -11.890894 0 474500 -11.891701 -11.891701 3.5563406 3.9934624 3.709099 2.9664602 -11.891701 0 474600 -11.891702 -11.891702 0.0057882638 0.27327069 0.14583375 -0.40173965 -11.891702 0 474700 -11.891702 -11.891702 0.001058919 -0.0024909181 0.0012905027 0.0043771722 -11.891702 0 474800 -11.891702 -11.891702 -8.0511846e-05 -0.00038500345 -0.00028277422 0.00042624213 -11.891702 0 474900 -11.891702 -11.891702 -0.00030834507 -0.0001627853 -0.00012310595 -0.00063914397 -11.891702 0 475000 -11.891702 -11.891702 6.5027981e-05 1.6286085e-05 0.00018953029 -1.0732426e-05 -11.891702 0 475100 -11.891702 -11.891702 6.7302948e-06 1.0007833e-05 -2.2510529e-06 1.2434105e-05 -11.891702 0 475200 -11.891702 -11.891702 1.0850326e-08 -5.8949178e-07 -4.7419461e-07 1.0962374e-06 -11.891702 0 475271 -11.891702 -11.891702 -6.1570029e-10 1.7212333e-08 -7.1202302e-09 -1.1939204e-08 -11.891702 0 Loop time of 1.98018 on 1 procs for 872 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8908424911 -11.8917020603 -11.8917020603 Force two-norm initial, final = 0.135097 1.00047e-11 Force max component initial, final = 0.125463 7.7393e-12 Final line search alpha, max atom move = 1 7.7393e-12 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 83.79 Neigh | 0.013583 | 0.013583 | 0.013583 | 0.0 | 0.69 Comm | 0.064787 | 0.064787 | 0.064787 | 0.0 | 3.27 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.06 Other | | 0.2412 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 9 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 : 475271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475271 -11.882803 -11.882803 100.21491 -4.9229679 6.9002395 298.66745 -11.882803 0 475300 -11.883691 -11.883691 -4.070172 0.49863962 -3.752994 -8.9561616 -11.883691 0 475400 -11.883749 -11.883749 2.5134842 6.3225912 -0.076850269 1.2947119 -11.883749 0 475500 -11.88375 -11.88375 0.52464152 0.90465941 0.25323632 0.41602884 -11.88375 0 475600 -11.88375 -11.88375 0.1307775 0.14687993 0.14852642 0.09692616 -11.88375 0 475700 -11.88375 -11.88375 0.0011372753 0.00037699755 -0.0003948157 0.0034296439 -11.88375 0 475703 -11.88375 -11.88375 3.0700226e-05 4.9744086e-05 6.4372607e-05 -2.2016016e-05 -11.88375 0 Loop time of 0.831439 on 1 procs for 432 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8828029473 -11.883750299 -11.883750299 Force two-norm initial, final = 0.144248 1.74406e-07 Force max component initial, final = 0.134275 3.28915e-08 Final line search alpha, max atom move = 0.5 1.64458e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66538 | 0.66538 | 0.66538 | 0.0 | 80.03 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 1.80 Comm | 0.041632 | 0.041632 | 0.041632 | 0.0 | 5.01 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.1087 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 13 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 : 475703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475703 -11.875303 -11.875303 95.589705 -11.831942 8.5983947 290.00266 -11.875303 0 475800 -11.876185 -11.876185 1.7651051 0.81719778 2.1035533 2.3745643 -11.876185 0 475900 -11.876186 -11.876186 0.076943972 0.079366255 0.002402068 0.14906359 -11.876186 0 476000 -11.876186 -11.876186 0.0098081947 0.0062871102 0.024007455 -0.00086998129 -11.876186 0 476066 -11.876186 -11.876186 -2.2911435e-05 -1.9520159e-05 -2.533515e-05 -2.3878995e-05 -11.876186 0 Loop time of 1.05401 on 1 procs for 363 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8753033377 -11.8761857331 -11.8761857331 Force two-norm initial, final = 0.140021 5.38027e-07 Force max component initial, final = 0.130447 1.30851e-07 Final line search alpha, max atom move = 0.5 6.54256e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91028 | 0.91028 | 0.91028 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048273 | 0.048273 | 0.048273 | 0.0 | 4.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.04 Other | | 0.09489 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476066 -11.873679 -11.873679 28.84658 6.7703376 -8.441746 88.21115 -11.873679 0 476100 -11.873764 -11.873764 -0.080678904 -3.4807871 3.6547279 -0.41597746 -11.873764 0 476200 -11.873767 -11.873767 -0.068148058 -0.095431855 -0.27642729 0.16741497 -11.873767 0 476300 -11.873767 -11.873767 -0.0064114614 -0.0075808515 -0.0064538233 -0.0051997093 -11.873767 0 476400 -11.873767 -11.873767 -8.2794126e-05 -0.00023252317 7.2601321e-05 -8.8460534e-05 -11.873767 0 476500 -11.873767 -11.873767 8.2796959e-06 1.1781585e-05 1.1038975e-05 2.018528e-06 -11.873767 0 476600 -11.873767 -11.873767 -2.884584e-07 4.6537038e-07 -6.7839782e-07 -6.5234775e-07 -11.873767 0 476626 -11.873767 -11.873767 1.9184195e-07 4.4409133e-08 2.9942419e-07 2.3169254e-07 -11.873767 0 Loop time of 1.09405 on 1 procs for 560 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.873678907 -11.8737672958 -11.8737672958 Force two-norm initial, final = 0.0427714 1.79862e-10 Force max component initial, final = 0.0396987 1.34779e-10 Final line search alpha, max atom move = 1 1.34779e-10 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93074 | 0.93074 | 0.93074 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039394 | 0.039394 | 0.039394 | 0.0 | 3.60 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.1229 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476626 -11.866158 -11.866158 89.929993 -12.525229 6.9610617 275.35415 -11.866158 0 476700 -11.86692 -11.86692 -1.15562 -5.4347921 7.2749825 -5.3070504 -11.86692 0 476800 -11.866923 -11.866923 0.50222853 0.25491662 0.66867438 0.5830946 -11.866923 0 476900 -11.866923 -11.866923 0.030581265 0.048783293 0.0010519899 0.041908512 -11.866923 0 477000 -11.866923 -11.866923 0.020074261 0.0025459901 -0.0065496387 0.064226432 -11.866923 0 477100 -11.866923 -11.866923 0.00020856015 0.0024383322 -0.0017338988 -7.875293e-05 -11.866923 0 477200 -11.866923 -11.866923 4.5984177e-05 0.00072566385 -8.648424e-05 -0.00050122708 -11.866923 0 477300 -11.866923 -11.866923 8.3834885e-05 0.00019154684 0.00017842636 -0.00011846855 -11.866923 0 477400 -11.866923 -11.866923 1.3884744e-06 -2.9680881e-06 4.8653044e-06 2.2682069e-06 -11.866923 0 477500 -11.866923 -11.866923 1.3075668e-07 -1.794292e-07 1.7035945e-07 4.013398e-07 -11.866923 0 477573 -11.866923 -11.866923 -1.8760813e-09 -3.3340864e-09 -4.7695281e-10 -1.8172047e-09 -11.866923 0 Loop time of 1.74337 on 1 procs for 947 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8661581526 -11.8669232279 -11.8669232279 Force two-norm initial, final = 0.132446 2.71986e-12 Force max component initial, final = 0.123942 1.5016e-12 Final line search alpha, max atom move = 1 1.5016e-12 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075166 | 0.075166 | 0.075166 | 0.0 | 4.31 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.07 Other | | 0.2023 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 477573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477573 -11.860458 -11.860458 75.641035 -15.243922 6.7336413 235.43339 -11.860458 0 477600 -11.860988 -11.860988 -2.3726136 10.139973 -22.504799 5.2469849 -11.860988 0 477700 -11.861033 -11.861033 -0.30863541 0.98524825 -1.1671796 -0.74397489 -11.861033 0 477800 -11.861035 -11.861035 0.092827074 0.61089804 1.4980842 -1.830501 -11.861035 0 477900 -11.861035 -11.861035 -0.069924481 -0.12299529 0.12103108 -0.20780923 -11.861035 0 478000 -11.861035 -11.861035 -8.3909264e-05 -0.0001007142 -0.0002518744 0.0001008608 -11.861035 0 478041 -11.861035 -11.861035 3.0203226e-05 0.00064863462 0.00015763031 -0.00071565525 -11.861035 0 Loop time of 0.974744 on 1 procs for 468 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8604578781 -11.8610350065 -11.8610350065 Force two-norm initial, final = 0.113486 4.63245e-07 Force max component initial, final = 0.106026 3.22288e-07 Final line search alpha, max atom move = 1 3.22288e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8294 | 0.8294 | 0.8294 | 0.0 | 85.09 Neigh | 0.0057759 | 0.0057759 | 0.0057759 | 0.0 | 0.59 Comm | 0.044441 | 0.044441 | 0.044441 | 0.0 | 4.56 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.09439 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 4 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 : 478041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478041 -11.855709 -11.855709 62.449159 -15.508777 5.0301335 197.82612 -11.855709 0 478100 -11.856114 -11.856114 -0.85256434 2.3325352 -5.2912686 0.40104033 -11.856114 0 478200 -11.85612 -11.85612 -0.058291062 -0.053248541 -0.058659515 -0.06296513 -11.85612 0 478300 -11.85612 -11.85612 -0.019730638 -0.017161643 -0.016033914 -0.025996357 -11.85612 0 478400 -11.85612 -11.85612 0.00064592609 0.0003333889 0.00020120013 0.0014031892 -11.85612 0 478500 -11.85612 -11.85612 9.7226763e-05 0.00010503666 0.0001250659 6.1577726e-05 -11.85612 0 478600 -11.85612 -11.85612 2.3586641e-08 3.7092709e-07 4.7190493e-07 -7.7207209e-07 -11.85612 0 478628 -11.85612 -11.85612 -5.204498e-07 -5.2866515e-07 -7.5726171e-07 -2.7542253e-07 -11.85612 0 Loop time of 1.36455 on 1 procs for 587 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.855708952 -11.8561201052 -11.8561201052 Force two-norm initial, final = 0.0953571 4.70541e-10 Force max component initial, final = 0.0891291 3.41294e-10 Final line search alpha, max atom move = 1 3.41294e-10 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 79.31 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 1.61 Comm | 0.063452 | 0.063452 | 0.063452 | 0.0 | 4.65 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1958 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 7 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 : 478628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478628 -11.851894 -11.851894 49.795671 -14.313064 4.50626 159.19382 -11.851894 0 478700 -11.852163 -11.852163 -6.4521765 -2.4850057 -10.577653 -6.2938711 -11.852163 0 478800 -11.852164 -11.852164 0.01850808 0.037746531 -0.034119666 0.051897376 -11.852164 0 478900 -11.852165 -11.852165 0.00080639275 0.0041039966 0.0016236302 -0.0033084486 -11.852165 0 479000 -11.852165 -11.852165 -0.00057906362 -0.0010824703 -7.2181811e-05 -0.00058253879 -11.852165 0 479083 -11.852165 -11.852165 1.0055873e-05 -7.2466588e-05 9.4738772e-05 7.8954354e-06 -11.852165 0 Loop time of 0.871151 on 1 procs for 455 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8518936899 -11.8521645055 -11.8521645055 Force two-norm initial, final = 0.0767865 5.60481e-08 Force max component initial, final = 0.0717507 4.27118e-08 Final line search alpha, max atom move = 1 4.27118e-08 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71256 | 0.71256 | 0.71256 | 0.0 | 81.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029916 | 0.029916 | 0.029916 | 0.0 | 3.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.128 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 479083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479083 -11.848976 -11.848976 38.403743 -11.214553 3.9982178 122.42757 -11.848976 0 479100 -11.849115 -11.849115 14.349429 11.219251 32.667547 -0.83851221 -11.849115 0 479200 -11.849137 -11.849137 -0.12467082 -0.22862345 -0.061624159 -0.083764835 -11.849137 0 479300 -11.849137 -11.849137 -0.0027639052 -0.0024112725 -0.0028472069 -0.0030332364 -11.849137 0 479400 -11.849137 -11.849137 -4.6972162e-05 -0.00026423245 0.0001175198 5.7961663e-06 -11.849137 0 479438 -11.849137 -11.849137 1.3698412e-07 -3.5239463e-06 5.0202115e-06 -1.0853128e-06 -11.849137 0 Loop time of 1.10119 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8489757762 -11.8491371957 -11.8491371957 Force two-norm initial, final = 0.0590086 7.0326e-09 Force max component initial, final = 0.0551968 2.26387e-09 Final line search alpha, max atom move = 0.5 1.13194e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9286 | 0.9286 | 0.9286 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068882 | 0.068882 | 0.068882 | 0.0 | 6.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.04 Other | | 0.1031 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479438 -11.846926 -11.846926 26.623932 -8.6947873 2.5352144 86.03137 -11.846926 0 479500 -11.847007 -11.847007 -1.10039 1.2050272 -2.340606 -2.1655911 -11.847007 0 479600 -11.847007 -11.847007 0.0081810911 -0.0067646889 0.11166625 -0.08035829 -11.847007 0 479700 -11.847007 -11.847007 -9.5849775e-06 0.00040765305 -0.00027532637 -0.00016108162 -11.847007 0 479800 -11.847007 -11.847007 -5.8898403e-08 -2.7230847e-07 1.5837031e-08 7.9776226e-08 -11.847007 0 479900 -11.847007 -11.847007 -7.1029085e-08 -1.182863e-07 -7.1866498e-08 -2.293446e-08 -11.847007 0 479969 -11.847007 -11.847007 1.1600342e-09 1.1254479e-09 1.4032401e-09 9.5141472e-10 -11.847007 0 Loop time of 1.24744 on 1 procs for 531 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.846926189 -11.8470069033 -11.8470069033 Force two-norm initial, final = 0.0414687 1.30728e-12 Force max component initial, final = 0.038797 6.32909e-13 Final line search alpha, max atom move = 1 6.32909e-13 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 4.92 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1508 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479969 -11.845715 -11.845715 15.543325 -5.2221197 1.2494828 50.602613 -11.845715 0 480000 -11.845742 -11.845742 -0.87140176 -0.83533953 -0.89829768 -0.88056807 -11.845742 0 480100 -11.845743 -11.845743 -0.02941823 -0.025536387 -0.0017231576 -0.060995145 -11.845743 0 480200 -11.845743 -11.845743 -0.00924062 -0.0012357708 -0.0099483091 -0.01653778 -11.845743 0 480284 -11.845743 -11.845743 0.0024144833 0.0027708926 0.0036473254 0.00082523182 -11.845743 0 Loop time of 0.818005 on 1 procs for 315 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 = -11.8457147345 -11.8457430985 -11.8457430985 Force two-norm initial, final = 0.024385 2.14042e-06 Force max component initial, final = 0.0228239 1.64525e-06 Final line search alpha, max atom move = 1 1.64525e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6791 | 0.6791 | 0.6791 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 2.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.1162 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 480284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480284 -11.845334 -11.845334 5.6848924 -0.31360808 0.77415772 16.594128 -11.845334 0 480300 -11.845337 -11.845337 0.034955506 0.51581554 -0.17155399 -0.23939504 -11.845337 0 480400 -11.845338 -11.845338 0.0027274602 -0.0033482743 0.0094681153 0.0020625395 -11.845338 0 480500 -11.845338 -11.845338 -6.6656914e-05 -0.00048359217 0.00031855956 -3.493813e-05 -11.845338 0 480578 -11.845338 -11.845338 9.7056772e-06 -8.2193042e-06 1.7446687e-05 1.9889648e-05 -11.845338 0 Loop time of 0.560242 on 1 procs for 294 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 = -11.8453344593 -11.8453375187 -11.8453375187 Force two-norm initial, final = 0.00795408 1.52588e-08 Force max component initial, final = 0.00748542 8.97202e-09 Final line search alpha, max atom move = 1 8.97202e-09 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4761 | 0.4761 | 0.4761 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 3.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.06207 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480578 -11.845777 -11.845777 -4.7001693 2.0611431 0.43683275 -16.598484 -11.845777 0 480600 -11.84578 -11.84578 -0.04323751 0.392927 0.10531096 -0.62795049 -11.84578 0 480700 -11.84578 -11.84578 0.0073057609 0.014335374 -0.049613312 0.057195221 -11.84578 0 480800 -11.84578 -11.84578 -0.0010773998 -0.0011321611 0.0014475274 -0.0035475657 -11.84578 0 480900 -11.84578 -11.84578 0.00074427685 0.00076425493 0.00066885402 0.0007997216 -11.84578 0 480934 -11.84578 -11.84578 -5.5623887e-07 -1.7717416e-06 1.108287e-06 -1.005262e-06 -11.84578 0 Loop time of 0.601596 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.845777193 -11.8457804459 -11.8457804459 Force two-norm initial, final = 0.00803515 2.81579e-08 Force max component initial, final = 0.00748766 6.56366e-09 Final line search alpha, max atom move = 0.5 3.28183e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5091 | 0.5091 | 0.5091 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 3.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.07 Other | | 0.06881 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480934 -11.847045 -11.847045 -14.833342 5.5594521 -0.73699147 -49.322487 -11.847045 0 481000 -11.847073 -11.847073 -2.4981639 -1.4287698 -1.9242207 -4.1415013 -11.847073 0 481100 -11.847074 -11.847074 -0.16552961 -0.37984916 -0.14442804 0.027688383 -11.847074 0 481200 -11.847074 -11.847074 0.0082440019 0.0068928895 0.004446003 0.013393113 -11.847074 0 481289 -11.847074 -11.847074 2.8458933e-07 -5.5734577e-05 9.4604726e-05 -3.8016381e-05 -11.847074 0 Loop time of 0.763947 on 1 procs for 355 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.847045067 -11.8470736601 -11.8470736601 Force two-norm initial, final = 0.0237917 9.66867e-07 Force max component initial, final = 0.0222489 2.40487e-07 Final line search alpha, max atom move = 0.5 1.20243e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62914 | 0.62914 | 0.62914 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 3.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.1098 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481289 -11.849158 -11.849158 -24.826942 8.5761356 -1.933941 -81.123022 -11.849158 0 481300 -11.849221 -11.849221 18.969737 18.923279 9.5378526 28.448078 -11.849221 0 481400 -11.849236 -11.849236 -1.9724206 0.48634408 0.66050459 -7.0641104 -11.849236 0 481500 -11.849236 -11.849236 0.24235698 0.52937212 0.23907929 -0.041380478 -11.849236 0 481600 -11.849236 -11.849236 -0.1196514 0.060429893 -0.26337296 -0.15601112 -11.849236 0 481700 -11.849236 -11.849236 0.0015141142 -0.0021780607 0.0056290712 0.001091332 -11.849236 0 481800 -11.849236 -11.849236 0.00093604812 0.0049034479 -0.0030249351 0.00092963157 -11.849236 0 481900 -11.849236 -11.849236 -1.2632519e-05 -0.00021656477 0.0001415976 3.7069609e-05 -11.849236 0 482000 -11.849236 -11.849236 3.8733859e-06 5.1556314e-06 2.3223532e-06 4.142173e-06 -11.849236 0 482100 -11.849236 -11.849236 -1.5225856e-08 -2.5444779e-08 5.0139566e-08 -7.0372354e-08 -11.849236 0 482200 -11.849236 -11.849236 7.8597287e-10 -2.7132507e-09 2.3396311e-09 2.7315382e-09 -11.849236 0 482213 -11.849236 -11.849236 5.7333881e-10 2.094924e-10 1.2896724e-10 1.3815568e-09 -11.849236 0 Loop time of 2.11443 on 1 procs for 924 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 = -11.849157742 -11.8492364949 -11.8492364949 Force two-norm initial, final = 0.0391128 7.09756e-13 Force max component initial, final = 0.0365899 6.23141e-13 Final line search alpha, max atom move = 1 6.23141e-13 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7208 | 1.7208 | 1.7208 | 0.0 | 81.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09042 | 0.09042 | 0.09042 | 0.0 | 4.28 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.06 Other | | 0.3016 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67994 ave 67994 max 67994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67994 Ave neighs/atom = 586.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482213 -11.852138 -11.852138 -35.777542 9.1131791 -3.7981275 -112.64768 -11.852138 0 482300 -11.852292 -11.852292 0.059840393 0.11303481 -0.90505651 0.97154288 -11.852292 0 482400 -11.852293 -11.852293 0.02752542 -0.23795867 0.19145433 0.1290806 -11.852293 0 482500 -11.852293 -11.852293 0.0049493327 -0.018220705 0.026722639 0.006346064 -11.852293 0 482568 -11.852293 -11.852293 -3.8357031e-06 -4.2840644e-05 0.00013553048 -0.00010419694 -11.852293 0 Loop time of 0.68431 on 1 procs for 355 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8521383856 -11.8522929037 -11.8522929037 Force two-norm initial, final = 0.0542177 7.77089e-07 Force max component initial, final = 0.0508 1.51112e-07 Final line search alpha, max atom move = 0.5 7.5556e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56685 | 0.56685 | 0.56685 | 0.0 | 82.84 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 2.94 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 3.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.07132 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 14 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 : 482568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482568 -11.856021 -11.856021 -45.154589 11.525938 -4.073336 -142.91637 -11.856021 0 482600 -11.856251 -11.856251 4.6083838 -0.64388302 -4.0122702 18.481305 -11.856251 0 482700 -11.856274 -11.856274 -1.0013836 -1.5897877 -0.73607292 -0.67829019 -11.856274 0 482800 -11.856275 -11.856275 -0.32610357 -0.22334626 -0.25027063 -0.50469383 -11.856275 0 482900 -11.856275 -11.856275 0.00051308303 0.039381465 -0.067686359 0.029844143 -11.856275 0 483000 -11.856275 -11.856275 0.0012421299 0.00040260288 0.002786574 0.00053721263 -11.856275 0 483100 -11.856275 -11.856275 -0.00062063762 0.00040944535 -0.0021613418 -0.00011001646 -11.856275 0 483200 -11.856275 -11.856275 4.6590327e-06 -6.2183329e-05 0.00010623628 -3.0075855e-05 -11.856275 0 483274 -11.856275 -11.856275 -1.293598e-08 -5.6360168e-08 3.8142142e-09 1.3738013e-08 -11.856275 0 Loop time of 2.21418 on 1 procs for 706 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8560205691 -11.8562746626 -11.8562746626 Force two-norm initial, final = 0.0688073 8.90871e-10 Force max component initial, final = 0.064434 2.28458e-10 Final line search alpha, max atom move = 0.5 1.14229e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8369 | 1.8369 | 1.8369 | 0.0 | 82.96 Neigh | 0.045447 | 0.045447 | 0.045447 | 0.0 | 2.05 Comm | 0.063777 | 0.063777 | 0.063777 | 0.0 | 2.88 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.2668 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 14 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 : 483274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483274 -11.860836 -11.860836 -55.244694 12.178508 -5.4485797 -172.46401 -11.860836 0 483300 -11.861171 -11.861171 3.6090639 8.5521931 4.8889845 -2.6139858 -11.861171 0 483400 -11.861213 -11.861213 0.064566192 -1.0334787 0.80266709 0.42451017 -11.861213 0 483500 -11.861213 -11.861213 0.39011055 -0.051095185 0.18529558 1.0361313 -11.861213 0 483600 -11.861214 -11.861214 0.012010668 -0.065443839 0.08361362 0.017862222 -11.861214 0 483700 -11.861214 -11.861214 0.0011224269 -0.018005702 0.0020502653 0.019322717 -11.861214 0 483800 -11.861214 -11.861214 0.0092866511 0.0099249599 0.024126754 -0.0061917605 -11.861214 0 483896 -11.861214 -11.861214 -0.0022670453 -0.0020929789 -0.0020184074 -0.0026897497 -11.861214 0 Loop time of 0.980715 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 = -11.8608358508 -11.8612135539 -11.8612135539 Force two-norm initial, final = 0.0830229 1.81279e-06 Force max component initial, final = 0.0777311 1.2123e-06 Final line search alpha, max atom move = 1 1.2123e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8218 | 0.8218 | 0.8218 | 0.0 | 83.80 Neigh | 0.014593 | 0.014593 | 0.014593 | 0.0 | 1.49 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 3.86 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.1055 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 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 : 483896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483896 -11.866608 -11.866608 -64.170141 12.223482 -5.6865693 -199.04734 -11.866608 0 483900 -11.866913 -11.866913 90.820798 99.255538 133.92535 39.281505 -11.866913 0 484000 -11.867123 -11.867123 -0.80534435 3.1712734 -3.3593917 -2.2279148 -11.867123 0 484100 -11.867125 -11.867125 0.12201681 -0.16676955 0.29907759 0.23374239 -11.867125 0 484200 -11.867125 -11.867125 -0.011060577 -0.054369277 0.10844874 -0.087261189 -11.867125 0 484300 -11.867125 -11.867125 0.0042676809 0.0056957751 0.0027035583 0.0044037093 -11.867125 0 484400 -11.867125 -11.867125 -5.7802779e-07 2.8579083e-06 -2.8569619e-06 -1.7350298e-06 -11.867125 0 484500 -11.867125 -11.867125 -8.6350856e-08 -1.4965539e-07 2.8984379e-08 -1.3838155e-07 -11.867125 0 484600 -11.867125 -11.867125 6.9406995e-09 4.3473628e-08 1.8631785e-08 -4.1283314e-08 -11.867125 0 484615 -11.867125 -11.867125 -4.6591387e-10 -2.3594494e-09 -1.01681e-09 1.9785177e-09 -11.867125 0 Loop time of 1.20463 on 1 procs for 719 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.866607695 -11.8671254874 -11.8671254874 Force two-norm initial, final = 0.095883 2.5109e-12 Force max component initial, final = 0.0896781 1.06249e-12 Final line search alpha, max atom move = 0.5 5.31243e-13 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 84.21 Neigh | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.47 Comm | 0.046187 | 0.046187 | 0.046187 | 0.0 | 3.83 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.08 Other | | 0.1252 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 16 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 : 484615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484615 -11.873317 -11.873317 -73.416909 10.82673 -6.2269458 -224.85051 -11.873317 0 484700 -11.873988 -11.873988 -0.53165193 -1.5571069 -0.67083553 0.63298664 -11.873988 0 484800 -11.873989 -11.873989 -0.11594037 0.26405024 -0.044703375 -0.56716799 -11.873989 0 484900 -11.873989 -11.873989 0.02202991 0.20326362 -0.070223091 -0.0669508 -11.873989 0 485000 -11.873989 -11.873989 -0.017316628 -0.02918132 -0.0063258916 -0.016442672 -11.873989 0 485100 -11.873989 -11.873989 -0.00095151386 -0.00091793495 -0.0010759606 -0.00086064599 -11.873989 0 485161 -11.873989 -11.873989 3.9851418e-05 1.9118506e-05 6.3981512e-05 3.6454235e-05 -11.873989 0 Loop time of 0.888782 on 1 procs for 546 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 = -11.8733171148 -11.8739894023 -11.8739894023 Force two-norm initial, final = 0.108252 4.19605e-08 Force max component initial, final = 0.101259 2.88004e-08 Final line search alpha, max atom move = 1 2.88004e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74543 | 0.74543 | 0.74543 | 0.0 | 83.87 Neigh | 0.021124 | 0.021124 | 0.021124 | 0.0 | 2.38 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 3.67 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.07 Other | | 0.08889 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 17 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 : 485161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485161 -11.880877 -11.880877 -79.938672 8.0116169 -4.8887154 -242.93892 -11.880877 0 485200 -11.88163 -11.88163 14.543875 32.237063 12.711894 -1.3173314 -11.88163 0 485300 -11.881679 -11.881679 0.70309455 -0.85031488 0.97386741 1.9857311 -11.881679 0 485400 -11.88168 -11.88168 -0.087729834 -0.10549641 -0.52166431 0.36397121 -11.88168 0 485500 -11.88168 -11.88168 -0.33410083 -0.36054721 -0.46281258 -0.17894271 -11.88168 0 485600 -11.88168 -11.88168 0.00034229012 0.00096619228 0.0015611819 -0.0015005038 -11.88168 0 485700 -11.88168 -11.88168 -2.2589873e-05 -0.00015769578 -1.2174893e-05 0.00010210105 -11.88168 0 485800 -11.88168 -11.88168 -3.0519937e-07 -3.6515824e-07 -2.7480988e-07 -2.7562999e-07 -11.88168 0 485900 -11.88168 -11.88168 -1.8411445e-08 -3.3479325e-08 -2.1395489e-08 -3.5952045e-10 -11.88168 0 485927 -11.88168 -11.88168 1.4952239e-08 1.3381164e-08 1.9959113e-08 1.1516439e-08 -11.88168 0 Loop time of 1.35648 on 1 procs for 766 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8808771095 -11.8816797409 -11.8816797409 Force two-norm initial, final = 0.117058 1.35004e-11 Force max component initial, final = 0.109349 8.97962e-12 Final line search alpha, max atom move = 1 8.97962e-12 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 83.24 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 1.68 Comm | 0.053895 | 0.053895 | 0.053895 | 0.0 | 3.97 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.09 Other | | 0.1491 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 17 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 : 485927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485927 -11.889018 -11.889018 -83.909469 3.0235163 -2.6896997 -252.06222 -11.889018 0 486000 -11.889895 -11.889895 -0.089202756 -0.33233401 -1.546207 1.6109327 -11.889895 0 486100 -11.8899 -11.8899 0.1981303 -0.11891731 0.090062355 0.62324585 -11.8899 0 486200 -11.8899 -11.8899 0.019761391 0.004234184 0.0076920928 0.047357897 -11.8899 0 486300 -11.8899 -11.8899 -0.0010172338 0.0079216981 -0.015734784 0.004761385 -11.8899 0 486400 -11.8899 -11.8899 -0.00029102425 0.0012927379 -0.010295181 0.0081293706 -11.8899 0 486500 -11.8899 -11.8899 0.00011222586 -0.0027965604 0.00054843872 0.0025847993 -11.8899 0 486600 -11.8899 -11.8899 0.0002006982 -6.6648561e-05 -0.0018965443 0.0025652874 -11.8899 0 486633 -11.8899 -11.8899 -2.0937655e-06 3.3932775e-05 -4.7452576e-05 7.2385041e-06 -11.8899 0 Loop time of 1.22493 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.889017709 -11.8899001031 -11.8899001031 Force two-norm initial, final = 0.121548 4.41652e-07 Force max component initial, final = 0.113396 1.00358e-07 Final line search alpha, max atom move = 0.5 5.0179e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 85.31 Neigh | 0.015856 | 0.015856 | 0.015856 | 0.0 | 1.29 Comm | 0.044349 | 0.044349 | 0.044349 | 0.0 | 3.62 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.1187 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 14 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 : 486633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486633 -11.897262 -11.897262 -84.024784 -4.2235933 -0.9630678 -246.88769 -11.897262 0 486700 -11.89811 -11.89811 -1.8531955 1.8354086 -1.7363394 -5.6586556 -11.89811 0 486800 -11.898117 -11.898117 -0.22269729 0.81702068 0.79535526 -2.2804678 -11.898117 0 486900 -11.898118 -11.898118 0.14987012 0.43687545 0.18575301 -0.17301809 -11.898118 0 487000 -11.898118 -11.898118 -0.16705405 -0.17752987 -0.20247217 -0.12116012 -11.898118 0 487100 -11.898118 -11.898118 -0.0073522516 -0.0039556911 -0.0028882511 -0.015212813 -11.898118 0 487200 -11.898118 -11.898118 0.0045363654 -0.0015575343 0.0071194182 0.0080472123 -11.898118 0 487300 -11.898118 -11.898118 -0.00064385468 0.0015460416 -0.0017358388 -0.0017417669 -11.898118 0 487346 -11.898118 -11.898118 9.5343351e-06 -8.4379612e-06 2.0160726e-05 1.6880241e-05 -11.898118 0 Loop time of 1.54477 on 1 procs for 713 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8972617089 -11.8981176431 -11.8981176431 Force two-norm initial, final = 0.119178 4.26904e-07 Force max component initial, final = 0.111009 9.37753e-08 Final line search alpha, max atom move = 0.5 4.68876e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2896 | 1.2896 | 1.2896 | 0.0 | 83.48 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 1.22 Comm | 0.060815 | 0.060815 | 0.060815 | 0.0 | 3.94 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.07 Other | | 0.1743 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 15 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 : 487346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487346 -11.904806 -11.904806 -75.844419 -14.106263 6.0923618 -219.51936 -11.904806 0 487400 -11.905463 -11.905463 -0.41604918 -3.7289444 -0.097527809 2.5783247 -11.905463 0 487500 -11.905479 -11.905479 0.92692311 1.0128885 -0.4120025 2.1798834 -11.905479 0 487600 -11.90548 -11.90548 -0.14624308 0.16327542 -0.98779561 0.38579096 -11.90548 0 487700 -11.90548 -11.90548 -0.02647376 -0.029996829 -0.025540352 -0.023884101 -11.90548 0 487800 -11.90548 -11.90548 -0.013371696 -0.0088298053 0.018518658 -0.049803941 -11.90548 0 487900 -11.90548 -11.90548 -0.00069913806 0.00022935316 -0.00087259059 -0.0014541768 -11.90548 0 488000 -11.90548 -11.90548 -0.00010356059 8.8148185e-05 -0.00021831351 -0.00018051646 -11.90548 0 488058 -11.90548 -11.90548 -7.9406753e-08 -9.3480487e-08 3.1857556e-08 -1.7659733e-07 -11.90548 0 Loop time of 1.53567 on 1 procs for 712 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9048060586 -11.9054798052 -11.9054798052 Force two-norm initial, final = 0.106255 4.22924e-09 Force max component initial, final = 0.0986521 9.32611e-10 Final line search alpha, max atom move = 0.5 4.66306e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2896 | 1.2896 | 1.2896 | 0.0 | 83.98 Neigh | 0.024109 | 0.024109 | 0.024109 | 0.0 | 1.57 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 2.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.1754 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 6 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 : 488058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488058 -11.910547 -11.910547 -56.470582 -23.979583 14.972333 -160.4045 -11.910547 0 488100 -11.910893 -11.910893 0.1458413 2.7737354 -1.0250839 -1.3111276 -11.910893 0 488200 -11.910907 -11.910907 0.28919046 0.058110914 0.4315267 0.37793376 -11.910907 0 488300 -11.910908 -11.910908 0.015547019 0.015911938 0.02757463 0.0031544889 -11.910908 0 488400 -11.910908 -11.910908 -0.00011617864 -0.00035606327 9.2430863e-05 -8.4903529e-05 -11.910908 0 488492 -11.910908 -11.910908 0.00015819295 0.00022798635 8.6368274e-05 0.00016022422 -11.910908 0 Loop time of 0.913736 on 1 procs for 434 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9105465105 -11.9109076216 -11.9109076216 Force two-norm initial, final = 0.0787138 1.31993e-07 Force max component initial, final = 0.072054 1.02377e-07 Final line search alpha, max atom move = 1 1.02377e-07 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74337 | 0.74337 | 0.74337 | 0.0 | 81.36 Neigh | 0.035202 | 0.035202 | 0.035202 | 0.0 | 3.85 Comm | 0.02971 | 0.02971 | 0.02971 | 0.0 | 3.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.1049 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 8 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 : 488492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488492 -11.91339 -11.91339 -26.849834 -32.26441 26.974426 -75.259519 -11.91339 0 488500 -11.913446 -11.913446 -4.0993713 2.5055933 -4.7194965 -10.084211 -11.913446 0 488600 -11.91347 -11.91347 0.32190484 0.43059364 0.31116706 0.22395382 -11.91347 0 488700 -11.91347 -11.91347 -0.0026740786 -0.01464757 0.13342827 -0.12680293 -11.91347 0 488800 -11.91347 -11.91347 0.058018553 0.08362284 0.040613874 0.049818946 -11.91347 0 488900 -11.91347 -11.91347 -4.9017069e-05 -0.00011427977 0.00033390158 -0.00036667302 -11.91347 0 488930 -11.91347 -11.91347 0.00012552716 0.00022563632 -0.00052427476 0.00067521993 -11.91347 0 Loop time of 0.70086 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 = -11.9133903126 -11.9134698813 -11.9134698813 Force two-norm initial, final = 0.0411497 4.1126e-07 Force max component initial, final = 0.0337961 3.03226e-07 Final line search alpha, max atom move = 1 3.03226e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59542 | 0.59542 | 0.59542 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02679 | 0.02679 | 0.02679 | 0.0 | 3.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.07 Other | | 0.078 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 488930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488930 -11.9129 -11.9129 5.0371586 -40.400786 36.257864 19.254398 -11.9129 0 489000 -11.912907 -11.912907 -0.0072957231 0.067192647 -0.015008142 -0.074071675 -11.912907 0 489100 -11.912907 -11.912907 -0.0019628248 -0.0080556356 3.1727452e-05 0.0021354338 -11.912907 0 489200 -11.912907 -11.912907 -1.7610649e-05 -1.8392241e-05 -6.637178e-05 3.1932074e-05 -11.912907 0 489260 -11.912907 -11.912907 -4.0256888e-07 6.5363661e-06 -4.1186957e-06 -3.6253771e-06 -11.912907 0 Loop time of 0.514474 on 1 procs for 330 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 = -11.9128995233 -11.9129069299 -11.9129069299 Force two-norm initial, final = 0.0261039 3.87231e-09 Force max component initial, final = 0.0181398 2.93534e-09 Final line search alpha, max atom move = 1 2.93534e-09 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43753 | 0.43753 | 0.43753 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.89 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.07 Other | | 0.05648 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 489260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489260 -11.909625 -11.909625 34.322685 -43.446459 43.594339 102.82018 -11.909625 0 489300 -11.909756 -11.909756 2.0716957 7.0018313 -7.6128216 6.8260774 -11.909756 0 489400 -11.90976 -11.90976 0.74732599 0.90673343 1.2162674 0.1189771 -11.90976 0 489500 -11.909761 -11.909761 -0.2550722 -0.38306485 -0.26132957 -0.12082216 -11.909761 0 489600 -11.909761 -11.909761 -0.0038459504 0.16360298 -0.057370694 -0.11777014 -11.909761 0 489700 -11.909761 -11.909761 0.00031602163 0.00021014726 0.00042553413 0.00031238351 -11.909761 0 489800 -11.909761 -11.909761 0.00010474975 0.00012644141 8.5726454e-05 0.00010208137 -11.909761 0 489900 -11.909761 -11.909761 1.0269278e-06 2.1178742e-06 -2.4684038e-07 1.2097496e-06 -11.909761 0 489972 -11.909761 -11.909761 3.2396927e-09 6.3326851e-10 5.8607986e-09 3.225011e-09 -11.909761 0 Loop time of 1.20442 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9096246915 -11.9097608004 -11.9097608004 Force two-norm initial, final = 0.0570614 1.13006e-11 Force max component initial, final = 0.0461672 2.63163e-12 Final line search alpha, max atom move = 0.5 1.31582e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 3.86 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.1394 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489972 -11.904733 -11.904733 56.235958 -39.794804 46.045961 162.45672 -11.904733 0 490000 -11.905021 -11.905021 0.73942897 4.7493753 0.37153671 -2.9026251 -11.905021 0 490100 -11.905041 -11.905041 0.13330778 0.28772796 0.11389893 -0.0017035614 -11.905041 0 490200 -11.905041 -11.905041 0.26414219 0.033249422 0.75751418 0.0016629808 -11.905041 0 490300 -11.905041 -11.905041 0.032847139 0.015961564 0.010111328 0.072468524 -11.905041 0 490400 -11.905041 -11.905041 -0.029201734 -0.0059880005 -0.063214518 -0.018402685 -11.905041 0 490500 -11.905041 -11.905041 -8.348021e-05 -0.00034677259 0.0003390602 -0.00024272824 -11.905041 0 490600 -11.905041 -11.905041 6.3753168e-05 9.1016558e-05 5.5932511e-05 4.4310434e-05 -11.905041 0 490678 -11.905041 -11.905041 2.3588268e-09 2.9716212e-07 -1.862082e-07 -1.0387744e-07 -11.905041 0 Loop time of 1.11965 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9047325069 -11.9050413728 -11.9050413728 Force two-norm initial, final = 0.08316 1.14315e-09 Force max component initial, final = 0.0729568 2.50375e-10 Final line search alpha, max atom move = 0.5 1.25188e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94614 | 0.94614 | 0.94614 | 0.0 | 84.50 Neigh | 0.006171 | 0.006171 | 0.006171 | 0.0 | 0.55 Comm | 0.04304 | 0.04304 | 0.04304 | 0.0 | 3.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.1233 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 6 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 : 490678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490678 -11.899331 -11.899331 62.70452 -38.41386 43.559355 182.96807 -11.899331 0 490700 -11.899689 -11.899689 0.15503647 -9.1437259 9.4778845 0.13095072 -11.899689 0 490800 -11.899721 -11.899721 -0.36915889 -0.52524876 -0.0099358937 -0.57229203 -11.899721 0 490900 -11.899721 -11.899721 -0.094829008 -0.20094875 -0.19299102 0.10945275 -11.899721 0 491000 -11.899721 -11.899721 -0.024811588 -0.01816848 -0.016544419 -0.039721866 -11.899721 0 491100 -11.899721 -11.899721 -0.0028263903 -0.0059120721 -0.001817637 -0.00074946195 -11.899721 0 491200 -11.899721 -11.899721 -0.00011332818 0.00082837014 -0.0012999811 0.00013162643 -11.899721 0 491209 -11.899721 -11.899721 0.00079646684 -0.001456336 0.00084667506 0.0029990615 -11.899721 0 Loop time of 0.871832 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 = -11.8993312537 -11.899721478 -11.899721478 Force two-norm initial, final = 0.0923506 1.6567e-06 Force max component initial, final = 0.0821909 1.34712e-06 Final line search alpha, max atom move = 1 1.34712e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7394 | 0.7394 | 0.7394 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033266 | 0.033266 | 0.033266 | 0.0 | 3.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.09842 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491209 -11.894137 -11.894137 63.341602 -32.147245 38.760792 183.41126 -11.894137 0 491300 -11.894518 -11.894518 1.3545843 0.93420087 0.98730657 2.1422454 -11.894518 0 491400 -11.894518 -11.894518 -0.015845782 -0.15799839 0.038417701 0.072043342 -11.894518 0 491500 -11.894518 -11.894518 0.0014692226 -0.024133096 0.019453081 0.0090876828 -11.894518 0 491600 -11.894518 -11.894518 0.00033596116 0.00035103304 0.00037991592 0.00027693452 -11.894518 0 491700 -11.894518 -11.894518 5.1634468e-07 -8.3964152e-06 7.2685379e-06 2.6769113e-06 -11.894518 0 491744 -11.894518 -11.894518 -6.9657778e-07 -1.0993425e-06 -4.0332074e-07 -5.8707009e-07 -11.894518 0 Loop time of 0.866933 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8941367467 -11.8945178687 -11.8945178687 Force two-norm initial, final = 0.0914385 6.42451e-10 Force max component initial, final = 0.0824158 4.94207e-10 Final line search alpha, max atom move = 1 4.94207e-10 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73629 | 0.73629 | 0.73629 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033024 | 0.033024 | 0.033024 | 0.0 | 3.81 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.07 Other | | 0.09689 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491744 -11.889562 -11.889562 55.233183 -27.849593 32.315132 161.23401 -11.889562 0 491800 -11.889861 -11.889861 3.9183519 3.7406114 5.6991539 2.3152902 -11.889861 0 491900 -11.889866 -11.889866 -0.059646822 -0.095051844 -0.0385777 -0.045310922 -11.889866 0 492000 -11.889866 -11.889866 -0.0030673818 -0.0054538913 -0.0029959026 -0.00075235143 -11.889866 0 492029 -11.889866 -11.889866 0.0034951584 0.0037938778 0.0088670642 -0.0021754668 -11.889866 0 Loop time of 0.452974 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8895620179 -11.889865625 -11.889865625 Force two-norm initial, final = 0.0803684 4.77265e-06 Force max component initial, final = 0.0724742 3.98671e-06 Final line search alpha, max atom move = 1 3.98671e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38516 | 0.38516 | 0.38516 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 3.83 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.07 Other | | 0.05005 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 492029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492029 -11.885799 -11.885799 45.253602 -22.174924 24.876575 133.05916 -11.885799 0 492100 -11.886003 -11.886003 -2.4771987 -4.288497 2.1292187 -5.2723178 -11.886003 0 492200 -11.886006 -11.886006 -1.1419028 -1.7106604 0.78210114 -2.4971491 -11.886006 0 492300 -11.886007 -11.886007 -0.32374213 -0.12382743 -0.86657855 0.019179593 -11.886007 0 492400 -11.886008 -11.886008 -0.57924216 -0.73806347 -0.56983278 -0.42983024 -11.886008 0 492500 -11.886008 -11.886008 0.00066003828 0.0094963997 0.00073935489 -0.0082556398 -11.886008 0 492600 -11.886008 -11.886008 -0.00020887086 -0.0013179396 -0.0017594147 0.0024507417 -11.886008 0 492700 -11.886008 -11.886008 1.0561465e-05 0.00028368438 9.0959276e-05 -0.00034295927 -11.886008 0 492743 -11.886008 -11.886008 -3.2546451e-06 -3.6178816e-06 -2.7114567e-06 -3.434597e-06 -11.886008 0 Loop time of 1.13061 on 1 procs for 714 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 = -11.8857990905 -11.8860078007 -11.8860078007 Force two-norm initial, final = 0.0661371 1.69973e-08 Force max component initial, final = 0.0598274 3.65873e-09 Final line search alpha, max atom move = 0.5 1.82937e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96114 | 0.96114 | 0.96114 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 3.83 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.07 Other | | 0.1253 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492743 -11.882948 -11.882948 35.186063 -16.410082 18.989643 102.97863 -11.882948 0 492800 -11.88307 -11.88307 0.60778799 1.1823656 -0.12855036 0.76954872 -11.88307 0 492900 -11.883071 -11.883071 0.018871636 0.021919233 0.014929542 0.019766133 -11.883071 0 493000 -11.883071 -11.883071 0.027680935 0.023831634 0.045325728 0.013885442 -11.883071 0 493100 -11.883071 -11.883071 -0.0011299745 -0.00047809071 -0.00032901925 -0.0025828136 -11.883071 0 493200 -11.883071 -11.883071 7.6086495e-06 1.3022747e-05 1.1534616e-05 -1.7314142e-06 -11.883071 0 493300 -11.883071 -11.883071 -2.8087105e-08 -2.2480916e-06 -1.492766e-06 3.6565963e-06 -11.883071 0 493400 -11.883071 -11.883071 -2.708433e-09 -1.8215258e-09 -1.4245123e-09 -4.8792609e-09 -11.883071 0 493424 -11.883071 -11.883071 1.5023941e-09 -3.0981646e-10 4.1783661e-09 6.3863271e-10 -11.883071 0 Loop time of 1.08715 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 = -11.8829480443 -11.8830711607 -11.8830711607 Force two-norm initial, final = 0.0509963 1.99941e-12 Force max component initial, final = 0.0463138 1.87951e-12 Final line search alpha, max atom move = 1 1.87951e-12 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92269 | 0.92269 | 0.92269 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 3.83 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.1219 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493424 -11.881053 -11.881053 23.185193 -11.936078 12.601116 68.890541 -11.881053 0 493500 -11.881108 -11.881108 -0.049315122 -0.15918627 -0.41232257 0.42356347 -11.881108 0 493600 -11.881109 -11.881109 0.40915096 0.51843489 0.25066158 0.45835641 -11.881109 0 493700 -11.881109 -11.881109 0.050907434 0.12774125 -0.23169636 0.25667742 -11.881109 0 493800 -11.881109 -11.881109 0.022677756 -0.0095936018 0.037740063 0.039886806 -11.881109 0 493900 -11.881109 -11.881109 0.0047621857 0.0028630789 0.0067604019 0.0046630764 -11.881109 0 494000 -11.881109 -11.881109 -6.7565466e-05 0.00026863203 -0.00015715726 -0.00031417117 -11.881109 0 494100 -11.881109 -11.881109 -6.3770511e-06 -1.6477232e-06 -1.0166784e-05 -7.3166458e-06 -11.881109 0 494200 -11.881109 -11.881109 1.000947e-07 4.8655798e-08 5.1013995e-08 2.006143e-07 -11.881109 0 494250 -11.881109 -11.881109 1.1393379e-07 5.8190098e-08 6.5072049e-08 2.1853921e-07 -11.881109 0 Loop time of 1.26672 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 = -11.8810533998 -11.8811087623 -11.8811087623 Force two-norm initial, final = 0.0341366 1.09546e-10 Force max component initial, final = 0.030989 9.83046e-11 Final line search alpha, max atom move = 1 9.83046e-11 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048102 | 0.048102 | 0.048102 | 0.0 | 3.80 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.07 Other | | 0.1375 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 494250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494250 -11.880131 -11.880131 11.684306 -5.0270445 5.9784436 34.101518 -11.880131 0 494300 -11.880144 -11.880144 -1.6514574 -1.0351148 -2.4037613 -1.5154961 -11.880144 0 494400 -11.880144 -11.880144 -0.0078029792 -0.035524174 -0.0023560499 0.014471286 -11.880144 0 494500 -11.880144 -11.880144 0.00065946601 0.0010581961 -0.0030810521 0.004001254 -11.880144 0 494600 -11.880144 -11.880144 0.00018804534 -1.9501193e-05 0.00023339468 0.00035024254 -11.880144 0 494700 -11.880144 -11.880144 -2.2573607e-05 -9.9408175e-06 -2.6877385e-05 -3.090262e-05 -11.880144 0 494763 -11.880144 -11.880144 -1.0683737e-07 -4.9835657e-07 1.7826882e-07 -4.2435683e-10 -11.880144 0 Loop time of 0.78949 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801307129 -11.8801443933 -11.8801443933 Force two-norm initial, final = 0.0168075 2.5448e-10 Force max component initial, final = 0.0153419 2.24223e-10 Final line search alpha, max atom move = 1 2.24223e-10 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67175 | 0.67175 | 0.67175 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030388 | 0.030388 | 0.030388 | 0.0 | 3.85 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.08669 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494763 -11.880177 -11.880177 -0.28742185 0.12644622 -0.13273041 -0.85598135 -11.880177 0 494800 -11.880177 -11.880177 0.077999541 0.10820458 0.088516852 0.037277187 -11.880177 0 494900 -11.880177 -11.880177 0.0001414213 0.00014285564 7.0014838e-05 0.00021139343 -11.880177 0 495000 -11.880177 -11.880177 8.3531188e-09 -2.8682654e-08 4.406558e-08 9.6764302e-09 -11.880177 0 495005 -11.880177 -11.880177 -2.0307578e-08 7.1240984e-08 -7.1797274e-08 -6.0366443e-08 -11.880177 0 Loop time of 0.339535 on 1 procs for 242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801768021 -11.8801768095 -11.8801768095 Force two-norm initial, final = 0.000414258 5.35731e-11 Force max component initial, final = 0.000385123 3.2303e-11 Final line search alpha, max atom move = 1 3.2303e-11 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28998 | 0.28998 | 0.28998 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013082 | 0.013082 | 0.013082 | 0.0 | 3.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.08 Other | | 0.03614 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495005 -11.881195 -11.881195 -12.190844 5.2922369 -6.2693164 -35.595452 -11.881195 0 495100 -11.88121 -11.88121 0.011112671 0.017249553 0.012507774 0.0035806878 -11.88121 0 495200 -11.88121 -11.88121 0.0010937189 0.00010707486 0.0013909879 0.001783094 -11.88121 0 495300 -11.88121 -11.88121 -9.0342009e-07 -5.2717172e-07 4.627808e-07 -2.6458694e-06 -11.88121 0 495400 -11.88121 -11.88121 -1.5886597e-07 -1.7472482e-07 -1.3237347e-07 -1.6949963e-07 -11.88121 0 495500 -11.88121 -11.88121 8.9474113e-09 1.4518636e-08 -2.3638871e-09 1.4687485e-08 -11.88121 0 495535 -11.88121 -11.88121 2.8275576e-10 -2.2151211e-10 4.3285168e-10 6.3692772e-10 -11.88121 0 Loop time of 0.810492 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8811950945 -11.8812099771 -11.8812099771 Force two-norm initial, final = 0.0174946 4.9585e-13 Force max component initial, final = 0.0160151 2.86567e-13 Final line search alpha, max atom move = 1 2.86567e-13 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6877 | 0.6877 | 0.6877 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032301 | 0.032301 | 0.032301 | 0.0 | 3.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.07 Other | | 0.08973 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 495535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495535 -11.883181 -11.883181 -21.512591 12.412198 -11.009489 -65.940482 -11.883181 0 495600 -11.883236 -11.883236 -1.7715581 -0.047238419 -2.1378207 -3.1296153 -11.883236 0 495700 -11.883236 -11.883236 -0.088954596 -0.038115696 -0.13104894 -0.097699155 -11.883236 0 495800 -11.883236 -11.883236 -0.00021321012 0.00015513228 -0.00039541669 -0.00039934595 -11.883236 0 495891 -11.883236 -11.883236 1.1653613e-07 1.0682265e-07 1.2798225e-07 1.1480348e-07 -11.883236 0 Loop time of 0.576425 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.883180917 -11.8832363523 -11.8832363523 Force two-norm initial, final = 0.0327103 3.45953e-09 Force max component initial, final = 0.0296658 6.98483e-10 Final line search alpha, max atom move = 0.5 3.49242e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48815 | 0.48815 | 0.48815 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 3.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.06533 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495891 -11.886119 -11.886119 -31.697729 15.428991 -15.997868 -94.52431 -11.886119 0 495900 -11.886212 -11.886212 -23.419738 -75.134456 9.9529257 -5.0776828 -11.886212 0 496000 -11.886237 -11.886237 2.0687072 1.0459607 1.8883775 3.2717834 -11.886237 0 496100 -11.886237 -11.886237 -0.23449587 0.20822795 0.0055907615 -0.91730632 -11.886237 0 496200 -11.886237 -11.886237 -0.14609862 -0.15877596 -0.35293786 0.073417949 -11.886237 0 496300 -11.886237 -11.886237 -0.075471266 -0.021885779 -0.12881139 -0.075716628 -11.886237 0 496400 -11.886237 -11.886237 -1.1346972e-05 1.1765283e-06 -2.7322243e-05 -7.8952032e-06 -11.886237 0 496414 -11.886237 -11.886237 -5.3279796e-07 -1.1960327e-05 1.3980786e-05 -3.6188522e-06 -11.886237 0 Loop time of 0.794579 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8861190483 -11.886237455 -11.886237455 Force two-norm initial, final = 0.0468357 1.76891e-08 Force max component initial, final = 0.0425196 6.28783e-09 Final line search alpha, max atom move = 0.5 3.14392e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67505 | 0.67505 | 0.67505 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03068 | 0.03068 | 0.03068 | 0.0 | 3.86 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.08807 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496414 -11.88995 -11.88995 -42.09238 20.431161 -23.088392 -123.61991 -11.88995 0 496500 -11.89015 -11.89015 -1.3727594 -2.9794356 -1.18482 0.045977338 -11.89015 0 496600 -11.89015 -11.89015 -0.028660929 -0.16822142 0.033974012 0.048264624 -11.89015 0 496700 -11.89015 -11.89015 -0.0013474291 0.0026631216 -0.010679011 0.0039736019 -11.89015 0 496800 -11.89015 -11.89015 -1.1550842e-05 -2.3233512e-05 -1.105736e-05 -3.6165416e-07 -11.89015 0 496900 -11.89015 -11.89015 -6.1538659e-07 -6.7085452e-07 -2.9781477e-07 -8.7749049e-07 -11.89015 0 497000 -11.89015 -11.89015 -5.5961117e-09 -2.9540695e-08 1.8017404e-08 -5.2650442e-09 -11.89015 0 497006 -11.89015 -11.89015 -3.3387889e-10 -1.6618215e-09 8.2140972e-10 -1.6122488e-10 -11.89015 0 Loop time of 0.905873 on 1 procs for 592 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 = -11.8899500639 -11.8901504224 -11.8901504224 Force two-norm initial, final = 0.061289 1.65929e-12 Force max component initial, final = 0.0555968 7.47157e-13 Final line search alpha, max atom move = 1 7.47157e-13 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76977 | 0.76977 | 0.76977 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 3.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.1005 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 497006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497006 -11.894563 -11.894563 -50.363025 24.385198 -28.791479 -146.68279 -11.894563 0 497100 -11.894847 -11.894847 1.2017718 -2.6850711 3.1585995 3.131787 -11.894847 0 497200 -11.894848 -11.894848 -0.026069887 -0.047650235 -0.025884802 -0.0046746236 -11.894848 0 497300 -11.894848 -11.894848 -0.0022504907 0.034283185 -0.0057241421 -0.035310515 -11.894848 0 497360 -11.894848 -11.894848 -1.1649746e-05 -0.00010066404 0.00027191497 -0.00020620017 -11.894848 0 Loop time of 0.521534 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8945633032 -11.8948480889 -11.8948480889 Force two-norm initial, final = 0.0728237 1.29951e-06 Force max component initial, final = 0.0659525 2.36242e-07 Final line search alpha, max atom move = 1 2.36242e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44434 | 0.44434 | 0.44434 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 3.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.05671 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497360 -11.899736 -11.899736 -56.908339 28.148269 -34.903515 -163.96977 -11.899736 0 497400 -11.900072 -11.900072 -0.39000945 -1.0631386 -0.010788421 -0.096101377 -11.900072 0 497500 -11.900089 -11.900089 0.44004899 0.57849013 0.32820739 0.41344947 -11.900089 0 497600 -11.900089 -11.900089 0.19163776 0.23590726 0.137975 0.201031 -11.900089 0 497700 -11.900089 -11.900089 0.00026369262 0.00038172445 0.00026936329 0.00013999014 -11.900089 0 497800 -11.900089 -11.900089 2.2148829e-05 3.2890328e-05 -6.2292035e-05 9.5848192e-05 -11.900089 0 497900 -11.900089 -11.900089 1.512031e-05 -7.1203791e-05 1.9198502e-05 9.7366219e-05 -11.900089 0 498000 -11.900089 -11.900089 6.1666917e-05 4.8736511e-05 0.00012842576 7.8384761e-06 -11.900089 0 498066 -11.900089 -11.900089 -2.1993792e-06 2.8106331e-06 -1.3272712e-05 3.8639415e-06 -11.900089 0 Loop time of 1.09064 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8997360477 -11.9000886442 -11.9000886442 Force two-norm initial, final = 0.0815522 3.29853e-08 Force max component initial, final = 0.0737032 6.89597e-09 Final line search alpha, max atom move = 0.5 3.44798e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92382 | 0.92382 | 0.92382 | 0.0 | 84.70 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.19 Comm | 0.04233 | 0.04233 | 0.04233 | 0.0 | 3.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.07 Other | | 0.1214 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 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 : 498066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498066 -11.90506 -11.90506 -55.028987 33.627578 -37.842787 -160.87175 -11.90506 0 498100 -11.905391 -11.905391 -0.094688803 0.92896115 -8.8706041 7.6575765 -11.905391 0 498200 -11.905416 -11.905416 -0.08611925 -0.21565018 0.15579688 -0.19850445 -11.905416 0 498300 -11.905416 -11.905416 -0.14394057 -0.051867966 -0.1403747 -0.23957905 -11.905416 0 498400 -11.905416 -11.905416 -0.035408479 -0.043044838 -0.032159488 -0.031021112 -11.905416 0 498500 -11.905416 -11.905416 -0.00083943541 0.0053201303 -0.0035644731 -0.0042739634 -11.905416 0 498600 -11.905416 -11.905416 2.7176565e-05 3.4991028e-05 1.95874e-05 2.6951267e-05 -11.905416 0 498700 -11.905416 -11.905416 1.7556344e-06 -3.1265523e-06 5.9454532e-06 2.4480022e-06 -11.905416 0 498793 -11.905416 -11.905416 -1.7202647e-08 -2.5323829e-08 -1.6577175e-08 -9.7069372e-09 -11.905416 0 Loop time of 1.19252 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.905060207 -11.9054157707 -11.9054157707 Force two-norm initial, final = 0.0810675 7.4357e-11 Force max component initial, final = 0.0722867 1.60016e-11 Final line search alpha, max atom move = 0.5 8.00079e-12 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 83.96 Neigh | 0.006197 | 0.006197 | 0.006197 | 0.0 | 0.52 Comm | 0.046891 | 0.046891 | 0.046891 | 0.0 | 3.93 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1372 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 5 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 : 498793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498793 -11.90982 -11.90982 -49.166729 36.202175 -40.579773 -143.12259 -11.90982 0 498800 -11.910011 -11.910011 14.307879 15.126672 11.344735 16.45223 -11.910011 0 498900 -11.910093 -11.910093 -2.2715709 -0.30699526 -0.91359582 -5.5941216 -11.910093 0 499000 -11.910098 -11.910098 -0.88755639 -1.6438401 1.1615297 -2.1803588 -11.910098 0 499100 -11.910099 -11.910099 0.17292881 -1.1008314 1.1036475 0.51597036 -11.910099 0 499200 -11.910099 -11.910099 -0.021409235 -0.04451826 -0.022084654 0.0023752083 -11.910099 0 499300 -11.910099 -11.910099 -8.5321708e-05 -3.5684899e-05 -0.00010679717 -0.00011348305 -11.910099 0 499382 -11.910099 -11.910099 -4.9279797e-08 -1.6893047e-07 6.3775034e-08 -4.2683951e-08 -11.910099 0 Loop time of 0.896568 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9098202631 -11.9100988927 -11.9100988927 Force two-norm initial, final = 0.0733532 2.82604e-10 Force max component initial, final = 0.0642911 7.58495e-11 Final line search alpha, max atom move = 1 7.58495e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75669 | 0.75669 | 0.75669 | 0.0 | 84.40 Neigh | 0.0051391 | 0.0051391 | 0.0051391 | 0.0 | 0.57 Comm | 0.034868 | 0.034868 | 0.034868 | 0.0 | 3.89 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.09907 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 5 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 : 499382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499382 -11.91303 -11.91303 -31.792865 38.306736 -40.130855 -93.554476 -11.91303 0 499400 -11.913138 -11.913138 -10.970549 -4.1911936 -7.5619418 -21.15851 -11.913138 0 499500 -11.913152 -11.913152 0.019865645 0.033552836 0.052057178 -0.02601308 -11.913152 0 499600 -11.913152 -11.913152 -0.0012105531 -0.0025590306 -0.0002004263 -0.00087220237 -11.913152 0 499700 -11.913152 -11.913152 3.5030188e-05 4.3069882e-05 2.119175e-05 4.0828933e-05 -11.913152 0 499737 -11.913152 -11.913152 -7.6895273e-08 -7.2523405e-08 -2.6889211e-07 1.1072969e-07 -11.913152 0 Loop time of 0.535989 on 1 procs for 355 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.913029811 -11.9131524503 -11.9131524503 Force two-norm initial, final = 0.0517349 1.42388e-09 Force max component initial, final = 0.0420136 3.42317e-10 Final line search alpha, max atom move = 0.5 1.71159e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4502 | 0.4502 | 0.4502 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 3.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.07 Other | | 0.06499 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499737 -11.913572 -11.913572 -3.9172591 38.732026 -35.457423 -15.02638 -11.913572 0 499800 -11.913577 -11.913577 -0.097219199 -0.061936805 0.019222024 -0.24894282 -11.913577 0 499900 -11.913577 -11.913577 0.0045985203 0.0099934943 0.0067473627 -0.002945296 -11.913577 0 500000 -11.913577 -11.913577 2.8310622e-06 1.2616246e-06 -7.1921847e-06 1.4423747e-05 -11.913577 0 500005 -11.913577 -11.913577 -6.7334644e-05 -3.5680977e-05 -7.6944503e-05 -8.9378451e-05 -11.913577 0 Loop time of 0.408553 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9135719691 -11.9135774021 -11.9135774021 Force two-norm initial, final = 0.0246793 5.83964e-08 Force max component initial, final = 0.0173909 4.01321e-08 Final line search alpha, max atom move = 1 4.01321e-08 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34604 | 0.34604 | 0.34604 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 3.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.07 Other | | 0.04622 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 500005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500005 -11.910761 -11.910761 31.286525 35.095309 -26.9834 85.747668 -11.910761 0 500100 -11.910854 -11.910854 0.85355466 1.1445984 1.4167467 -0.00068109916 -11.910854 0 500200 -11.910854 -11.910854 -0.012090359 0.062935964 -0.18310261 0.08389557 -11.910854 0 500300 -11.910854 -11.910854 0.000233932 0.0027700982 0.0061688517 -0.0082371539 -11.910854 0 500400 -11.910854 -11.910854 -6.09455e-05 -0.00018000554 -3.8200255e-05 3.5369297e-05 -11.910854 0 500500 -11.910854 -11.910854 -4.4616807e-06 -1.7981794e-06 -6.0251706e-06 -5.5616922e-06 -11.910854 0 500559 -11.910854 -11.910854 3.9251951e-07 8.1579684e-07 -1.0111152e-07 4.6287322e-07 -11.910854 0 Loop time of 0.848741 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.910761067 -11.9108542682 -11.9108542682 Force two-norm initial, final = 0.0460869 4.24809e-10 Force max component initial, final = 0.0385004 3.66324e-10 Final line search alpha, max atom move = 1 3.66324e-10 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71876 | 0.71876 | 0.71876 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 3.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.0959 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 500559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500559 -11.904882 -11.904882 65.890854 27.86767 -17.140775 186.94567 -11.904882 0 500600 -11.905281 -11.905281 5.4388177 30.550306 -12.252309 -1.9815432 -11.905281 0 500700 -11.905294 -11.905294 -0.074727587 0.016410182 -0.17817579 -0.062417152 -11.905294 0 500800 -11.905294 -11.905294 -0.0094325898 -0.025702205 0.0026114679 -0.0052070327 -11.905294 0 500900 -11.905294 -11.905294 -0.0089880709 -0.022785548 -0.014179225 0.010000559 -11.905294 0 501000 -11.905294 -11.905294 -0.00014286258 -0.00030414139 0.00022501921 -0.00034946555 -11.905294 0 501100 -11.905294 -11.905294 -6.3598255e-07 -1.0723041e-06 -3.9348703e-07 -4.4215651e-07 -11.905294 0 501200 -11.905294 -11.905294 -2.3585068e-09 -3.521771e-09 -1.0114243e-09 -2.5423251e-09 -11.905294 0 501234 -11.905294 -11.905294 2.5000652e-12 -9.9715836e-11 -1.6760613e-10 2.7482216e-10 -11.905294 0 Loop time of 1.03721 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 = -11.9048815905 -11.9052943266 -11.9052943266 Force two-norm initial, final = 0.0917558 3.66942e-13 Force max component initial, final = 0.0839508 1.23404e-13 Final line search alpha, max atom move = 1 1.23404e-13 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87541 | 0.87541 | 0.87541 | 0.0 | 84.40 Neigh | 0.0031242 | 0.0031242 | 0.0031242 | 0.0 | 0.30 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 3.94 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.07 Other | | 0.1169 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 501234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501234 -11.897069 -11.897069 91.513841 17.047824 -7.0557421 264.54944 -11.897069 0 501300 -11.897839 -11.897839 -1.7675939 -1.5788142 -2.5339033 -1.1900641 -11.897839 0 501400 -11.897847 -11.897847 0.50132087 0.58867645 0.64044703 0.27483912 -11.897847 0 501500 -11.897847 -11.897847 0.067989436 0.018548444 0.049072805 0.13634706 -11.897847 0 501600 -11.897847 -11.897847 -0.0031847481 -0.0031264808 -0.0032417198 -0.0031860438 -11.897847 0 501700 -11.897847 -11.897847 0.0001057761 6.5405376e-05 5.2096712e-05 0.0001998262 -11.897847 0 501800 -11.897847 -11.897847 9.7804398e-07 1.6972079e-07 2.3878245e-06 3.7658668e-07 -11.897847 0 501900 -11.897847 -11.897847 8.9510664e-08 9.465887e-08 1.4290675e-07 3.0966374e-08 -11.897847 0 501972 -11.897847 -11.897847 -3.6451917e-09 5.8672628e-08 -3.8144137e-08 -3.1464066e-08 -11.897847 0 Loop time of 1.18944 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 = -11.8970686936 -11.8978468547 -11.8978468547 Force two-norm initial, final = 0.128225 3.53155e-11 Force max component initial, final = 0.118838 2.63706e-11 Final line search alpha, max atom move = 1 2.63706e-11 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99532 | 0.99532 | 0.99532 | 0.0 | 83.68 Neigh | 0.010491 | 0.010491 | 0.010491 | 0.0 | 0.88 Comm | 0.046805 | 0.046805 | 0.046805 | 0.0 | 3.94 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.07 Other | | 0.1358 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 8 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 : 501972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501972 -11.888597 -11.888597 101.89293 3.9817852 -0.28183902 301.97885 -11.888597 0 502000 -11.889508 -11.889508 -6.4915932 -6.9428297 -6.026706 -6.5052439 -11.889508 0 502100 -11.889587 -11.889587 3.0186531 5.356157 -0.28725015 3.9870525 -11.889587 0 502200 -11.889587 -11.889587 -0.0020178747 0.12551596 0.004720292 -0.13628988 -11.889587 0 502300 -11.889587 -11.889587 -0.00034751286 -0.0094384296 -0.0027180999 0.011113991 -11.889587 0 502327 -11.889587 -11.889587 6.6443682e-06 0.00039610113 -0.00032308239 -5.3085634e-05 -11.889587 0 Loop time of 0.525635 on 1 procs for 355 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 = -11.8885968483 -11.889587178 -11.889587178 Force two-norm initial, final = 0.146072 1.14893e-06 Force max component initial, final = 0.135712 2.25254e-07 Final line search alpha, max atom move = 0.5 1.12627e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44031 | 0.44031 | 0.44031 | 0.0 | 83.77 Neigh | 0.0074267 | 0.0074267 | 0.0074267 | 0.0 | 1.41 Comm | 0.020362 | 0.020362 | 0.020362 | 0.0 | 3.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.08 Other | | 0.05703 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 6 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 : 502327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502327 -11.880343 -11.880343 103.62103 -4.0452805 3.5843482 311.32403 -11.880343 0 502400 -11.881351 -11.881351 -1.0230799 -0.068095332 -10.232735 7.2315911 -11.881351 0 502500 -11.881363 -11.881363 -1.7846172 -0.43135806 -1.283287 -3.6392066 -11.881363 0 502600 -11.881364 -11.881364 -0.89253412 -0.53064352 -0.1117019 -2.035257 -11.881364 0 502700 -11.881365 -11.881365 0.01058197 0.0038092138 -0.039717288 0.067653985 -11.881365 0 502800 -11.881365 -11.881365 -0.091026006 -0.21310642 -0.077550443 0.017578841 -11.881365 0 502900 -11.881365 -11.881365 -0.014986931 -0.011714674 -0.014742394 -0.018503726 -11.881365 0 503000 -11.881365 -11.881365 -0.0011458702 0.0011956032 -0.0030465599 -0.0015866538 -11.881365 0 503100 -11.881365 -11.881365 -0.00031582991 -0.00056195396 -0.00016770149 -0.00021783429 -11.881365 0 503200 -11.881365 -11.881365 -9.6186318e-06 -1.4879079e-05 1.164094e-05 -2.5617756e-05 -11.881365 0 503300 -11.881365 -11.881365 -8.4317026e-08 -1.8681928e-07 5.9854226e-07 -6.6467406e-07 -11.881365 0 503316 -11.881365 -11.881365 -6.0878411e-07 -2.0978176e-06 -4.4464534e-06 4.7179186e-06 -11.881365 0 Loop time of 1.5683 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8803434045 -11.8813647032 -11.8813647032 Force two-norm initial, final = 0.150325 3.13426e-09 Force max component initial, final = 0.139984 2.12124e-09 Final line search alpha, max atom move = 1 2.12124e-09 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 83.85 Neigh | 0.010433 | 0.010433 | 0.010433 | 0.0 | 0.67 Comm | 0.062169 | 0.062169 | 0.062169 | 0.0 | 3.96 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.07 Other | | 0.1793 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 7 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 : 503316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503316 -11.872771 -11.872771 97.679828 -10.399452 6.0745615 297.36437 -11.872771 0 503400 -11.873689 -11.873689 -7.102085 1.0899859 1.7390672 -24.135308 -11.873689 0 503500 -11.873692 -11.873692 0.71252472 1.2312116 0.50981617 0.39654637 -11.873692 0 503600 -11.873692 -11.873692 0.060098803 0.045163742 0.088019094 0.047113573 -11.873692 0 503700 -11.873692 -11.873692 0.025853891 0.014310521 0.03243213 0.030819021 -11.873692 0 503800 -11.873692 -11.873692 0.0013483386 -0.0024077762 0.0036152583 0.0028375336 -11.873692 0 503838 -11.873692 -11.873692 0.00057583352 -0.00028014851 0.0021129446 -0.00010529554 -11.873692 0 Loop time of 0.82978 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8727706756 -11.8736917251 -11.8736917251 Force two-norm initial, final = 0.14346 1.06155e-06 Force max component initial, final = 0.133779 9.5102e-07 Final line search alpha, max atom move = 1 9.5102e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69372 | 0.69372 | 0.69372 | 0.0 | 83.60 Neigh | 0.0086467 | 0.0086467 | 0.0086467 | 0.0 | 1.04 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 3.95 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.09399 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 7 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 : 503838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503838 -11.871514 -11.871514 25.584492 6.0751096 -7.9641077 78.642473 -11.871514 0 503900 -11.871582 -11.871582 -5.1034967 -3.3982536 -5.1351239 -6.7771128 -11.871582 0 504000 -11.871583 -11.871583 0.040457844 0.014624454 0.061480491 0.045268588 -11.871583 0 504100 -11.871583 -11.871583 0.00030270203 -0.00057968446 0.00092733348 0.00056045708 -11.871583 0 504123 -11.871583 -11.871583 -0.00047881865 -0.0023336721 -0.00022337838 0.0011205946 -11.871583 0 Loop time of 0.440822 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8715141706 -11.8715827832 -11.8715827832 Force two-norm initial, final = 0.0380658 1.20113e-06 Force max component initial, final = 0.0353986 1.05059e-06 Final line search alpha, max atom move = 1 1.05059e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37239 | 0.37239 | 0.37239 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 3.96 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.07 Other | | 0.05061 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 504123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504123 -11.863963 -11.863963 89.366565 -11.731773 4.1665349 275.66493 -11.863963 0 504200 -11.864733 -11.864733 -0.94537425 -2.5626976 0.48010332 -0.75352844 -11.864733 0 504300 -11.864736 -11.864736 -0.063303234 -0.043928084 -0.032211493 -0.11377012 -11.864736 0 504400 -11.864736 -11.864736 0.00076859253 -0.0077723552 0.007351839 0.0027262937 -11.864736 0 504500 -11.864736 -11.864736 6.2022414e-05 0.00043309943 0.00016540143 -0.00041243362 -11.864736 0 504588 -11.864736 -11.864736 0.00026722717 8.619262e-05 0.00035341202 0.00036207686 -11.864736 0 Loop time of 0.757556 on 1 procs for 465 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 = -11.8639627997 -11.864735816 -11.864735816 Force two-norm initial, final = 0.132632 2.31585e-07 Force max component initial, final = 0.124101 1.63e-07 Final line search alpha, max atom move = 1 1.63e-07 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63482 | 0.63482 | 0.63482 | 0.0 | 83.80 Neigh | 0.0063229 | 0.0063229 | 0.0063229 | 0.0 | 0.83 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 3.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.07 Other | | 0.08585 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 6 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 : 504588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504588 -11.8583 -11.8583 75.186698 -15.295154 4.9366885 235.91856 -11.8583 0 504600 -11.85877 -11.85877 9.3562623 -40.980952 27.321771 41.727968 -11.85877 0 504700 -11.858878 -11.858878 0.022679374 -0.59936625 0.93973885 -0.27233448 -11.858878 0 504800 -11.858878 -11.858878 -0.36882528 -0.19699549 -0.60587619 -0.30360417 -11.858878 0 504900 -11.858878 -11.858878 -0.0070220249 -0.0092284659 0.013186471 -0.02502408 -11.858878 0 505000 -11.858878 -11.858878 -0.00069706898 0.00052505478 0.00091815535 -0.0035344171 -11.858878 0 505100 -11.858878 -11.858878 0.00050068035 0.0006047387 0.00098204936 -8.474701e-05 -11.858878 0 505176 -11.858878 -11.858878 3.4371317e-05 8.2078586e-05 4.4435369e-05 -2.3400004e-05 -11.858878 0 Loop time of 0.884193 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 = -11.858300136 -11.8588779439 -11.8588779439 Force two-norm initial, final = 0.113675 4.38415e-08 Force max component initial, final = 0.106262 3.69882e-08 Final line search alpha, max atom move = 1 3.69882e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74384 | 0.74384 | 0.74384 | 0.0 | 84.13 Neigh | 0.007127 | 0.007127 | 0.007127 | 0.0 | 0.81 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 3.89 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.07 Other | | 0.09808 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 7 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 : 505176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505176 -11.853598 -11.853598 62.601555 -14.427738 4.2290954 198.00331 -11.853598 0 505200 -11.853984 -11.853984 -3.8673819 2.1775407 -7.0077114 -6.7719749 -11.853984 0 505300 -11.854007 -11.854007 0.21810608 0.087834811 0.83791667 -0.27143325 -11.854007 0 505400 -11.854008 -11.854008 0.18490908 0.23481222 -0.17729186 0.49720688 -11.854008 0 505500 -11.854008 -11.854008 0.12945453 0.23879083 0.15267836 -0.0031055862 -11.854008 0 505600 -11.854008 -11.854008 -0.016046946 -0.016606444 -0.0075693921 -0.023965003 -11.854008 0 505700 -11.854008 -11.854008 -0.0015199623 3.6655618e-06 -0.01018241 0.0056188578 -11.854008 0 505709 -11.854008 -11.854008 -0.008036643 -7.1005933e-05 -0.010589587 -0.013449337 -11.854008 0 Loop time of 0.814345 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 = -11.8535978442 -11.8540078063 -11.8540078063 Force two-norm initial, final = 0.0953553 8.49101e-06 Force max component initial, final = 0.0892237 6.06049e-06 Final line search alpha, max atom move = 1 6.06049e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68849 | 0.68849 | 0.68849 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03187 | 0.03187 | 0.03187 | 0.0 | 3.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.09324 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 505709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505709 -11.849828 -11.849828 48.998719 -14.260874 2.9095157 158.34752 -11.849828 0 505800 -11.850095 -11.850095 -0.44532162 -0.59090207 0.40083654 -1.1458993 -11.850095 0 505900 -11.850096 -11.850096 0.015474001 0.032790578 0.16196977 -0.14833835 -11.850096 0 506000 -11.850096 -11.850096 0.072972564 0.15201373 0.035958741 0.03094522 -11.850096 0 506100 -11.850096 -11.850096 -0.0015924711 -0.0014808448 -0.0012073948 -0.0020891736 -11.850096 0 506200 -11.850096 -11.850096 -0.00057419633 -0.00026615337 -0.00085728964 -0.00059914599 -11.850096 0 506233 -11.850096 -11.850096 6.8381845e-05 6.8946831e-05 0.00018221509 -4.601639e-05 -11.850096 0 Loop time of 0.805654 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8498280378 -11.8500957049 -11.8500957049 Force two-norm initial, final = 0.076352 9.55395e-08 Force max component initial, final = 0.0713813 8.21632e-08 Final line search alpha, max atom move = 1 8.21632e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68133 | 0.68133 | 0.68133 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031727 | 0.031727 | 0.031727 | 0.0 | 3.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.09195 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506233 -11.846951 -11.846951 37.824459 -10.970656 2.7309671 121.71306 -11.846951 0 506300 -11.847109 -11.847109 -1.4827579 0.42472373 -3.8858408 -0.98715656 -11.847109 0 506400 -11.84711 -11.84711 -0.1263486 -0.13547818 -0.10967063 -0.13389699 -11.84711 0 506500 -11.84711 -11.84711 -0.081543149 -0.14007753 -0.020324357 -0.084227564 -11.84711 0 506570 -11.84711 -11.84711 -0.0027051823 -0.0015579793 -0.0036837819 -0.0028737857 -11.84711 0 Loop time of 0.515159 on 1 procs for 337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8469511503 -11.8471103037 -11.8471103037 Force two-norm initial, final = 0.0586251 3.77501e-06 Force max component initial, final = 0.0548838 1.66148e-06 Final line search alpha, max atom move = 1 1.66148e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43548 | 0.43548 | 0.43548 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 3.97 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.05876 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506570 -11.844934 -11.844934 26.52715 -8.3017641 2.4550706 85.428143 -11.844934 0 506600 -11.845009 -11.845009 3.428305 4.7486636 3.3452774 2.190974 -11.845009 0 506700 -11.845013 -11.845013 0.16264217 0.92851716 0.22444266 -0.66503332 -11.845013 0 506800 -11.845013 -11.845013 0.11754903 0.1635911 0.13343204 0.055623935 -11.845013 0 506900 -11.845013 -11.845013 0.003046171 -0.00033978323 0.0022613204 0.0072169757 -11.845013 0 507000 -11.845013 -11.845013 8.1318817e-05 3.9559322e-05 0.00013868868 6.5708451e-05 -11.845013 0 507100 -11.845013 -11.845013 2.5116897e-06 -9.3009656e-07 7.2285493e-06 1.2366163e-06 -11.845013 0 507119 -11.845013 -11.845013 -1.0958528e-06 -8.7504995e-07 -1.5531664e-06 -8.593422e-07 -11.845013 0 Loop time of 0.841607 on 1 procs for 549 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 = -11.8449337274 -11.8450131418 -11.8450131418 Force two-norm initial, final = 0.0411509 1.36486e-09 Force max component initial, final = 0.0385313 7.00646e-10 Final line search alpha, max atom move = 1 7.00646e-10 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7122 | 0.7122 | 0.7122 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032794 | 0.032794 | 0.032794 | 0.0 | 3.90 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.09587 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507119 -11.843745 -11.843745 15.526966 -4.7140469 1.1926584 50.102288 -11.843745 0 507200 -11.843772 -11.843772 -0.20377971 0.077688199 -0.90919238 0.22016504 -11.843772 0 507300 -11.843772 -11.843772 -0.00044058653 -0.00074173342 -0.001004686 0.00042465987 -11.843772 0 507363 -11.843772 -11.843772 1.075716e-05 -1.2092585e-05 5.5267722e-05 -1.0903655e-05 -11.843772 0 Loop time of 0.37049 on 1 procs for 244 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 = -11.8437446736 -11.8437724209 -11.8437724209 Force two-norm initial, final = 0.0241174 6.58701e-08 Force max component initial, final = 0.022602 2.49345e-08 Final line search alpha, max atom move = 1 2.49345e-08 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31382 | 0.31382 | 0.31382 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 3.90 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.07 Other | | 0.04191 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 507363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507363 -11.843377 -11.843377 5.3230871 -0.57312869 0.39323591 16.149154 -11.843377 0 507400 -11.84338 -11.84338 0.019319664 0.10612946 0.0051725021 -0.053342976 -11.84338 0 507500 -11.84338 -11.84338 0.0012274767 -0.019498914 -0.01017123 0.033352574 -11.84338 0 507568 -11.84338 -11.84338 0.003260366 0.0058616737 0.00401792 -9.8495816e-05 -11.84338 0 Loop time of 0.315398 on 1 procs for 205 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8433769774 -11.8433798658 -11.8433798658 Force two-norm initial, final = 0.00773562 3.85103e-06 Force max component initial, final = 0.00728591 2.64467e-06 Final line search alpha, max atom move = 1 2.64467e-06 Iterations, force evaluations = 205 409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26778 | 0.26778 | 0.26778 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 3.78 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.07 Other | | 0.03541 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 507568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507568 -11.843822 -11.843822 -4.9699946 2.3435711 -0.13786302 -17.115692 -11.843822 0 507600 -11.843825 -11.843825 0.073465518 0.39157758 -1.5883648 1.4171838 -11.843825 0 507700 -11.843826 -11.843826 0.051743714 0.085164043 0.020393099 0.049674 -11.843826 0 507800 -11.843826 -11.843826 -0.0015129573 -0.00073165233 -0.0013881324 -0.0024190874 -11.843826 0 507900 -11.843826 -11.843826 5.9289372e-06 -4.8769887e-05 4.5952141e-05 2.0604558e-05 -11.843826 0 507923 -11.843826 -11.843826 1.258465e-08 1.6926137e-07 3.8075079e-08 -1.695825e-07 -11.843826 0 Loop time of 0.644346 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8438221819 -11.8438255827 -11.8438255827 Force two-norm initial, final = 0.00828037 2.33145e-09 Force max component initial, final = 0.00772225 4.56092e-10 Final line search alpha, max atom move = 0.5 2.28046e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54879 | 0.54879 | 0.54879 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 4.02 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.06 Other | | 0.06911 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507923 -11.845082 -11.845082 -15.453533 4.5725998 -1.1358132 -49.797385 -11.845082 0 508000 -11.845111 -11.845111 0.030414034 -0.18099495 0.79580038 -0.52356333 -11.845111 0 508100 -11.845111 -11.845111 0.058412793 0.078415704 -0.1791709 0.27599357 -11.845111 0 508200 -11.845111 -11.845111 0.0054144983 4.4304488e-05 0.0059976643 0.010201526 -11.845111 0 508300 -11.845111 -11.845111 -0.0017095366 -0.0013253332 -0.0015245041 -0.0022787725 -11.845111 0 508400 -11.845111 -11.845111 -9.8319108e-07 -4.1044409e-06 3.4411962e-06 -2.2863285e-06 -11.845111 0 508500 -11.845111 -11.845111 3.0063361e-09 -1.4818619e-10 8.3835498e-09 7.836447e-10 -11.845111 0 508546 -11.845111 -11.845111 -1.3761109e-10 -1.0959936e-10 2.7883536e-10 -5.8206927e-10 -11.845111 0 Loop time of 1.21772 on 1 procs for 623 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8450824509 -11.8451113756 -11.8451113756 Force two-norm initial, final = 0.0239605 4.86854e-13 Force max component initial, final = 0.0224668 2.62608e-13 Final line search alpha, max atom move = 1 2.62608e-13 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049966 | 0.049966 | 0.049966 | 0.0 | 4.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.1292 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508546 -11.847177 -11.847177 -24.948485 8.2572168 -1.8988573 -81.203814 -11.847177 0 508600 -11.847252 -11.847252 1.8072466 1.4131035 4.3845988 -0.37596238 -11.847252 0 508700 -11.847256 -11.847256 -0.47496581 -0.014379974 -0.87182116 -0.5386963 -11.847256 0 508800 -11.847256 -11.847256 -0.12179691 -0.28763362 -0.062772041 -0.014985082 -11.847256 0 508900 -11.847256 -11.847256 0.0019297765 0.0015492431 0.0029937054 0.0012463812 -11.847256 0 509000 -11.847256 -11.847256 -0.025184261 -0.025351817 -0.023130547 -0.027070418 -11.847256 0 509100 -11.847256 -11.847256 0.0025879753 0.0023077358 0.0039752055 0.0014809847 -11.847256 0 509200 -11.847256 -11.847256 -8.0516871e-05 -6.8582849e-05 -0.00012000799 -5.2959779e-05 -11.847256 0 509300 -11.847256 -11.847256 6.1314321e-06 6.1499413e-06 8.4376368e-06 3.8067183e-06 -11.847256 0 509400 -11.847256 -11.847256 3.1663813e-09 1.2889351e-07 -1.2794391e-07 8.5495387e-09 -11.847256 0 509401 -11.847256 -11.847256 -1.0449645e-07 -8.3542928e-08 -9.4420161e-08 -1.3552626e-07 -11.847256 0 Loop time of 1.81553 on 1 procs for 855 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 = -11.8471772667 -11.8472560273 -11.8472560273 Force two-norm initial, final = 0.0391265 8.48053e-11 Force max component initial, final = 0.0366323 6.11378e-11 Final line search alpha, max atom move = 1 6.11378e-11 Iterations, force evaluations = 855 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070173 | 0.070173 | 0.070173 | 0.0 | 3.87 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.07 Other | | 0.2072 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 509401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509401 -11.850135 -11.850135 -35.014073 8.9787858 -1.6838048 -112.3372 -11.850135 0 509500 -11.850288 -11.850288 -0.29294507 -0.23542295 -0.20672663 -0.43668564 -11.850288 0 509600 -11.850289 -11.850289 -0.32446285 -0.31944246 -0.40583932 -0.24810677 -11.850289 0 509700 -11.850289 -11.850289 -0.0051781328 -0.043463364 -0.032895957 0.060824923 -11.850289 0 509800 -11.850289 -11.850289 0.0023328142 0.0034513424 0.0028363665 0.0007107336 -11.850289 0 509900 -11.850289 -11.850289 0.00027633425 0.00072543255 0.00047063368 -0.00036706347 -11.850289 0 510000 -11.850289 -11.850289 7.7214034e-06 5.4985692e-05 3.3598615e-05 -6.5420097e-05 -11.850289 0 510100 -11.850289 -11.850289 -1.2729304e-06 4.3975808e-07 3.6775524e-07 -4.6263046e-06 -11.850289 0 510107 -11.850289 -11.850289 6.651864e-09 1.5520512e-07 -1.2178177e-07 -1.3467756e-08 -11.850289 0 Loop time of 1.4417 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8501349056 -11.8502886291 -11.8502886291 Force two-norm initial, final = 0.0540396 1.50304e-09 Force max component initial, final = 0.0506681 3.64038e-10 Final line search alpha, max atom move = 0.5 1.82019e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 84.17 Neigh | 0.011386 | 0.011386 | 0.011386 | 0.0 | 0.79 Comm | 0.055284 | 0.055284 | 0.055284 | 0.0 | 3.83 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1605 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68034 ave 68034 max 68034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68034 Ave neighs/atom = 586.5 Neighbor list builds = 8 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 : 510107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510107 -11.853988 -11.853988 -45.024658 11.115587 -3.1679588 -143.0216 -11.853988 0 510200 -11.854243 -11.854243 -0.45093592 -0.35382699 -1.3861165 0.3871357 -11.854243 0 510300 -11.854243 -11.854243 -0.0038738036 0.011510626 -0.021073824 -0.0020582129 -11.854243 0 510400 -11.854243 -11.854243 -0.0036280719 -0.0051728015 -0.0062056329 0.00049421871 -11.854243 0 510462 -11.854243 -11.854243 1.328339e-07 -6.4083169e-06 2.1264891e-06 4.6803294e-06 -11.854243 0 Loop time of 0.784149 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8539882545 -11.8542427486 -11.8542427486 Force two-norm initial, final = 0.0688142 3.82966e-08 Force max component initial, final = 0.0644919 8.86016e-09 Final line search alpha, max atom move = 0.5 4.43008e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65709 | 0.65709 | 0.65709 | 0.0 | 83.80 Neigh | 0.0098825 | 0.0098825 | 0.0098825 | 0.0 | 1.26 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 3.99 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.08533 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 7 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 : 510462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510462 -11.858781 -11.858781 -54.134596 12.666941 -3.4138081 -171.65692 -11.858781 0 510500 -11.85913 -11.85913 -14.107686 -19.188104 -11.579238 -11.555715 -11.85913 0 510600 -11.859156 -11.859156 -2.917968 -1.6702804 -2.6333289 -4.4502946 -11.859156 0 510700 -11.859158 -11.859158 -0.76882659 -2.0501237 -0.29887972 0.042523664 -11.859158 0 510800 -11.859158 -11.859158 -0.26717278 -0.55500233 -0.57169932 0.32518332 -11.859158 0 510900 -11.859158 -11.859158 -0.011176814 0.00018611014 -0.068602862 0.034886309 -11.859158 0 511000 -11.859158 -11.859158 7.7404085e-05 0.0005055845 2.8288592e-05 -0.00030166084 -11.859158 0 511071 -11.859158 -11.859158 -3.6011271e-05 -3.9781652e-05 -4.1321474e-05 -2.6930687e-05 -11.859158 0 Loop time of 1.25208 on 1 procs for 609 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 = -11.8587813508 -11.8591579409 -11.8591579409 Force two-norm initial, final = 0.0826626 3.73895e-08 Force max component initial, final = 0.0773795 1.86206e-08 Final line search alpha, max atom move = 1 1.86206e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 83.81 Neigh | 0.018719 | 0.018719 | 0.018719 | 0.0 | 1.50 Comm | 0.047857 | 0.047857 | 0.047857 | 0.0 | 3.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1352 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 9 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 : 511071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511071 -11.864538 -11.864538 -64.285318 11.530187 -3.763054 -200.62309 -11.864538 0 511100 -11.865018 -11.865018 33.268876 33.429034 18.146994 48.230599 -11.865018 0 511200 -11.86506 -11.86506 -0.82860223 -3.1594933 -0.65348237 1.327169 -11.86506 0 511300 -11.865061 -11.865061 -0.40686101 0.38821493 -0.59271585 -1.0160821 -11.865061 0 511400 -11.865061 -11.865061 0.30642656 0.02699707 0.44076867 0.45151394 -11.865061 0 511500 -11.865061 -11.865061 -0.037403056 0.03100267 -0.025282968 -0.11792887 -11.865061 0 511600 -11.865061 -11.865061 -0.0039814085 0.018271056 -0.046940178 0.016724897 -11.865061 0 511700 -11.865061 -11.865061 0.0084183297 0.013275702 0.0062176124 0.0057616745 -11.865061 0 511800 -11.865061 -11.865061 -0.0010289755 -0.0025217136 -0.00038210642 -0.00018310644 -11.865061 0 511900 -11.865061 -11.865061 -3.2428322e-06 -8.850243e-08 -5.6931099e-06 -3.9468843e-06 -11.865061 0 512000 -11.865061 -11.865061 -9.2862624e-07 5.0872098e-07 -9.7081123e-07 -2.3237885e-06 -11.865061 0 512100 -11.865061 -11.865061 -1.8823533e-08 -5.2935874e-08 -1.0840639e-08 7.3059134e-09 -11.865061 0 512186 -11.865061 -11.865061 -2.5839293e-09 -1.9755996e-09 -3.5588084e-09 -2.2173799e-09 -11.865061 0 Loop time of 2.31295 on 1 procs for 1115 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 = -11.864538281 -11.8650611034 -11.8650611034 Force two-norm initial, final = 0.0965355 2.12112e-12 Force max component initial, final = 0.0904025 1.60299e-12 Final line search alpha, max atom move = 1 1.60299e-12 Iterations, force evaluations = 1115 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9329 | 1.9329 | 1.9329 | 0.0 | 83.57 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 1.00 Comm | 0.09015 | 0.09015 | 0.09015 | 0.0 | 3.90 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.06 Other | | 0.2649 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 16 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 : 512186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512186 -11.871262 -11.871262 -73.46257 9.5676146 -3.6925853 -226.26274 -11.871262 0 512200 -11.871819 -11.871819 10.794445 5.306751 -20.685583 47.762166 -11.871819 0 512300 -11.871943 -11.871943 0.72951993 0.92193542 0.18159962 1.0850248 -11.871943 0 512400 -11.871944 -11.871944 0.16487515 -0.011046002 0.40389216 0.10177927 -11.871944 0 512500 -11.871944 -11.871944 0.0066427291 0.015558975 0.0022991901 0.0020700225 -11.871944 0 512600 -11.871944 -11.871944 -0.00050265844 0.00021548703 0.00018503163 -0.001908494 -11.871944 0 512700 -11.871944 -11.871944 -5.3896297e-05 -6.8751134e-05 -6.9727042e-05 -2.3210715e-05 -11.871944 0 512800 -11.871944 -11.871944 -3.7861851e-06 -2.5736155e-05 -2.7784935e-05 4.2162535e-05 -11.871944 0 512894 -11.871944 -11.871944 1.0612389e-06 1.0151841e-06 1.0455104e-06 1.1230223e-06 -11.871944 0 Loop time of 1.62735 on 1 procs for 708 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8712624139 -11.8719441614 -11.8719441614 Force two-norm initial, final = 0.108885 1.97676e-09 Force max component initial, final = 0.10191 5.05827e-10 Final line search alpha, max atom move = 0.5 2.52913e-10 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 83.69 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 1.60 Comm | 0.06324 | 0.06324 | 0.06324 | 0.0 | 3.89 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.08 Other | | 0.1748 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 20 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 : 512894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512894 -11.878897 -11.878897 -81.069647 6.9207306 -3.1862799 -246.94339 -11.878897 0 512900 -11.879444 -11.879444 -89.943046 -81.974347 -119.48558 -68.369206 -11.879444 0 513000 -11.879728 -11.879728 -0.015360224 -0.11297546 -1.6616376 1.7285324 -11.879728 0 513100 -11.879728 -11.879728 -0.016359476 0.1024543 -0.077072809 -0.074459922 -11.879728 0 513200 -11.879728 -11.879728 -0.0014008188 0.0052306758 0.010072743 -0.019505875 -11.879728 0 513300 -11.879728 -11.879728 0.00057066553 0.00062954867 0.00095976961 0.00012267831 -11.879728 0 513400 -11.879728 -11.879728 2.7747987e-05 4.5427604e-06 2.8518186e-05 5.0183016e-05 -11.879728 0 513466 -11.879728 -11.879728 -1.9824879e-06 -1.4739722e-06 -2.3940545e-06 -2.0794369e-06 -11.879728 0 Loop time of 1.03204 on 1 procs for 572 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 = -11.8788966226 -11.879728443 -11.879728443 Force two-norm initial, final = 0.118921 1.69123e-09 Force max component initial, final = 0.111169 1.07723e-09 Final line search alpha, max atom move = 1 1.07723e-09 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85971 | 0.85971 | 0.85971 | 0.0 | 83.30 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 1.84 Comm | 0.037389 | 0.037389 | 0.037389 | 0.0 | 3.62 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.1152 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 14 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 : 513466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513466 -11.887241 -11.887241 -86.475111 2.1708699 -2.0137598 -259.58244 -11.887241 0 513500 -11.888124 -11.888124 38.788429 80.483839 -0.024032537 35.905481 -11.888124 0 513600 -11.888177 -11.888177 -1.9399255 -1.4063466 -2.3338345 -2.0795955 -11.888177 0 513700 -11.888177 -11.888177 -0.0034553469 0.0040617809 -0.059254854 0.044827032 -11.888177 0 513800 -11.888177 -11.888177 0.00099862278 6.1128522e-05 0.00079398544 0.0021407544 -11.888177 0 513821 -11.888177 -11.888177 1.3138778e-06 -0.0001031074 0.00015213274 -4.5083707e-05 -11.888177 0 Loop time of 0.632207 on 1 procs for 355 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8872412104 -11.8881771356 -11.8881771356 Force two-norm initial, final = 0.125125 2.93487e-07 Force max component initial, final = 0.116795 7.33228e-08 Final line search alpha, max atom move = 0.5 3.66614e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52445 | 0.52445 | 0.52445 | 0.0 | 82.96 Neigh | 0.021944 | 0.021944 | 0.021944 | 0.0 | 3.47 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 3.56 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.06 Other | | 0.06278 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 17 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 : 513821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513821 -11.895881 -11.895881 -87.370652 -5.9361309 2.450554 -258.62638 -11.895881 0 513900 -11.896818 -11.896818 0.87160347 1.9813585 11.431551 -10.798099 -11.896818 0 514000 -11.896828 -11.896828 -1.129086 -0.47911085 -1.773574 -1.1345732 -11.896828 0 514100 -11.896828 -11.896828 -0.19413463 -0.11073211 -0.29334634 -0.17832545 -11.896828 0 514200 -11.896828 -11.896828 -0.0015575628 -0.0011662454 -0.0019035 -0.001602943 -11.896828 0 514300 -11.896828 -11.896828 0.00098643524 0.0011847068 0.00196342 -0.00018882114 -11.896828 0 514400 -11.896828 -11.896828 0.0003480721 0.00048905513 0.00016947801 0.00038568315 -11.896828 0 514500 -11.896828 -11.896828 1.6754824e-05 1.575829e-05 7.3929901e-06 2.7113191e-05 -11.896828 0 514600 -11.896828 -11.896828 -2.9749401e-08 4.2067772e-08 6.1167223e-08 -1.924832e-07 -11.896828 0 514652 -11.896828 -11.896828 3.2105812e-08 1.0458341e-08 2.2387394e-08 6.3471702e-08 -11.896828 0 Loop time of 1.3008 on 1 procs for 831 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 = -11.8958814456 -11.896827858 -11.896827858 Force two-norm initial, final = 0.124876 4.51857e-11 Force max component initial, final = 0.116299 2.85442e-11 Final line search alpha, max atom move = 1 2.85442e-11 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 84.05 Neigh | 0.013323 | 0.013323 | 0.013323 | 0.0 | 1.02 Comm | 0.050203 | 0.050203 | 0.050203 | 0.0 | 3.86 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.1429 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 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 : 514652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514652 -11.904109 -11.904109 -81.860015 -16.052616 7.9261921 -237.45362 -11.904109 0 514700 -11.904883 -11.904883 18.518317 34.110991 15.01921 6.4247483 -11.904883 0 514800 -11.904917 -11.904917 -0.2227037 -0.60893341 -0.32595443 0.26677674 -11.904917 0 514900 -11.904917 -11.904917 0.0063834583 0.014080247 0.031965087 -0.026894959 -11.904917 0 514995 -11.904917 -11.904917 6.5917744e-06 5.4339837e-06 1.8693368e-06 1.2472003e-05 -11.904917 0 Loop time of 0.533241 on 1 procs for 343 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9041088211 -11.9049169871 -11.9049169871 Force two-norm initial, final = 0.115086 1.71948e-08 Force max component initial, final = 0.10672 5.60587e-09 Final line search alpha, max atom move = 0.5 2.80293e-09 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44451 | 0.44451 | 0.44451 | 0.0 | 83.36 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.17 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 3.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.06 Other | | 0.05649 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 10 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 : 514995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514995 -11.910886 -11.910886 -66.787095 -27.677741 16.580239 -189.26378 -11.910886 0 515000 -11.911216 -11.911216 -59.06848 -45.076966 -13.436215 -118.69226 -11.911216 0 515100 -11.911394 -11.911394 -1.466875 -0.40817579 0.16184618 -4.1542953 -11.911394 0 515200 -11.911395 -11.911395 -0.23871559 -0.70153666 -0.001318926 -0.013291173 -11.911395 0 515300 -11.911395 -11.911395 -0.058728688 -0.0081811503 -0.15778732 -0.010217592 -11.911395 0 515400 -11.911395 -11.911395 0.0075626623 0.0059251187 0.0055060854 0.011256783 -11.911395 0 515500 -11.911395 -11.911395 0.00285266 0.0042292517 0.0045786986 -0.00024997038 -11.911395 0 515600 -11.911395 -11.911395 8.9892545e-06 0.00011500409 0.00012735588 -0.00021539221 -11.911395 0 515700 -11.911395 -11.911395 -1.6388036e-07 -5.3150736e-06 -0.00015050392 0.00015532735 -11.911395 0 515704 -11.911395 -11.911395 1.4551543e-06 1.4282825e-06 1.4805545e-06 1.4566258e-06 -11.911395 0 Loop time of 1.13987 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.9108858569 -11.9113947794 -11.9113947794 Force two-norm initial, final = 0.0927852 1.46506e-08 Force max component initial, final = 0.0850201 3.77814e-09 Final line search alpha, max atom move = 0.5 1.88907e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95242 | 0.95242 | 0.95242 | 0.0 | 83.56 Neigh | 0.019058 | 0.019058 | 0.019058 | 0.0 | 1.67 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 3.81 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.124 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 14 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 : 515704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515704 -11.915035 -11.915035 -40.248131 -37.3069 28.768754 -112.20625 -11.915035 0 515800 -11.915212 -11.915212 -0.27163675 -1.5846471 -0.56761421 1.337351 -11.915212 0 515900 -11.915212 -11.915212 -0.028037764 0.052471572 0.069771006 -0.20635587 -11.915212 0 516000 -11.915212 -11.915212 0.0041225369 0.0049390326 0.0036291309 0.0037994472 -11.915212 0 516100 -11.915212 -11.915212 0.0012201762 0.00084663013 0.00042419924 0.0023896992 -11.915212 0 516200 -11.915212 -11.915212 1.2598737e-06 2.8792152e-08 -3.289392e-06 7.0402208e-06 -11.915212 0 516300 -11.915212 -11.915212 -7.0291037e-10 -1.5665121e-09 -3.1666226e-09 2.6244036e-09 -11.915212 0 516302 -11.915212 -11.915212 -5.275761e-09 -2.3757418e-09 4.8999919e-09 -1.8351533e-08 -11.915212 0 Loop time of 0.859799 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.915035346 -11.9152117919 -11.9152117919 Force two-norm initial, final = 0.0583892 8.87213e-12 Force max component initial, final = 0.050386 8.24114e-12 Final line search alpha, max atom move = 1 8.24114e-12 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73447 | 0.73447 | 0.73447 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 3.82 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.09176 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 516302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516302 -11.915865 -11.915865 -7.2628914 -45.317323 41.05858 -17.52993 -11.915865 0 516400 -11.915872 -11.915872 -0.070920537 -0.2582372 0.18240544 -0.13692985 -11.915872 0 516500 -11.915872 -11.915872 -0.023155018 -0.025792392 -0.020189636 -0.023483025 -11.915872 0 516600 -11.915872 -11.915872 -0.0016030612 -0.0050125177 0.0026216021 -0.002418268 -11.915872 0 516700 -11.915872 -11.915872 0.00033108368 0.00025230052 0.00042246583 0.00031848469 -11.915872 0 516800 -11.915872 -11.915872 5.8420403e-06 2.5375829e-06 8.6509456e-06 6.3375923e-06 -11.915872 0 516900 -11.915872 -11.915872 3.8065354e-09 1.8674923e-08 3.2331659e-08 -3.9586976e-08 -11.915872 0 516929 -11.915872 -11.915872 -5.3234704e-09 8.469828e-09 -5.1259827e-09 -1.9314256e-08 -11.915872 0 Loop time of 0.874843 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9158650456 -11.9158723419 -11.9158723419 Force two-norm initial, final = 0.0287599 9.96354e-12 Force max component initial, final = 0.0203452 8.67116e-12 Final line search alpha, max atom move = 1 8.67116e-12 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74832 | 0.74832 | 0.74832 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033369 | 0.033369 | 0.033369 | 0.0 | 3.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.09242 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 516929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516929 -11.913631 -11.913631 22.696668 -49.943725 48.291817 69.741913 -11.913631 0 517000 -11.913697 -11.913697 2.3692251 1.2745805 0.42572814 5.4073668 -11.913697 0 517100 -11.913698 -11.913698 0.048181373 0.037132792 0.10267226 0.0047390703 -11.913698 0 517200 -11.913698 -11.913698 0.00098739706 -0.01074567 0.014770594 -0.001062733 -11.913698 0 517300 -11.913698 -11.913698 -0.0078582941 -0.016623522 -0.0022870798 -0.0046642804 -11.913698 0 517350 -11.913698 -11.913698 -0.00060939145 -0.00062696968 -0.00012897881 -0.0010722259 -11.913698 0 Loop time of 0.604052 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9136308228 -11.9136980563 -11.9136980563 Force two-norm initial, final = 0.0460674 7.24968e-07 Force max component initial, final = 0.0313095 4.81336e-07 Final line search alpha, max atom move = 1 4.81336e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5151 | 0.5151 | 0.5151 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.89 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.06 Other | | 0.06497 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517350 -11.909387 -11.909387 46.076329 -46.531497 51.675004 133.08548 -11.909387 0 517400 -11.909604 -11.909604 -5.5476909 -1.2729209 -5.8971605 -9.4729912 -11.909604 0 517500 -11.909611 -11.909611 0.34010859 0.79213965 -0.014134725 0.24232086 -11.909611 0 517600 -11.909611 -11.909611 -0.0020877611 -0.00067903717 -0.06133503 0.055750784 -11.909611 0 517700 -11.909611 -11.909611 -0.00010279431 0.0019969966 -0.0028864669 0.00058108734 -11.909611 0 517710 -11.909611 -11.909611 -1.4537394e-06 5.3323447e-05 -8.5109232e-06 -4.9173742e-05 -11.909611 0 Loop time of 0.550935 on 1 procs for 360 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 = -11.9093865353 -11.9096111003 -11.9096111003 Force two-norm initial, final = 0.0718207 1.44377e-07 Force max component initial, final = 0.0597533 4.2449e-08 Final line search alpha, max atom move = 0.5 2.12245e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46834 | 0.46834 | 0.46834 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 3.82 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.07 Other | | 0.06104 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517710 -11.904312 -11.904312 59.043528 -41.885924 49.839206 169.1773 -11.904312 0 517800 -11.904646 -11.904646 -0.71081081 0.61580844 -5.6301452 2.8819043 -11.904646 0 517900 -11.904648 -11.904648 0.14331394 0.45783856 -0.46775003 0.43985329 -11.904648 0 518000 -11.904648 -11.904648 0.29477841 0.2565381 0.32204461 0.3057525 -11.904648 0 518100 -11.904648 -11.904648 0.010032838 0.041262988 0.0087154976 -0.019879973 -11.904648 0 518200 -11.904648 -11.904648 0.001857902 0.01060907 0.0088673375 -0.013902702 -11.904648 0 518300 -11.904648 -11.904648 -7.1194503e-05 2.8736473e-05 0.0012652393 -0.0015075593 -11.904648 0 518400 -11.904648 -11.904648 -1.6436656e-05 -3.6813011e-05 4.1210088e-05 -5.3707046e-05 -11.904648 0 518416 -11.904648 -11.904648 1.6885227e-08 7.3240121e-08 -1.9190082e-07 1.6931638e-07 -11.904648 0 Loop time of 1.05816 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9043124443 -11.9046484843 -11.9046484843 Force two-norm initial, final = 0.086936 3.4537e-09 Force max component initial, final = 0.0759751 6.52375e-10 Final line search alpha, max atom move = 0.5 3.26187e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89774 | 0.89774 | 0.89774 | 0.0 | 84.84 Neigh | 0.0041187 | 0.0041187 | 0.0041187 | 0.0 | 0.39 Comm | 0.040426 | 0.040426 | 0.040426 | 0.0 | 3.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.115 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 518416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518416 -11.89926 -11.89926 59.860637 -36.608707 44.110881 172.07974 -11.89926 0 518500 -11.899607 -11.899607 2.2638901 0.99614191 3.2131442 2.5823841 -11.899607 0 518600 -11.899608 -11.899608 0.049523104 -0.012098679 0.16780669 -0.0071386963 -11.899608 0 518700 -11.899608 -11.899608 0.017734277 0.024651498 0.0069992567 0.021552075 -11.899608 0 518800 -11.899608 -11.899608 0.0039093294 0.00076458366 0.0076614674 0.003301937 -11.899608 0 518900 -11.899608 -11.899608 3.1084229e-06 -6.07438e-06 7.1065504e-05 -5.5665855e-05 -11.899608 0 518912 -11.899608 -11.899608 1.7224635e-07 -1.3397574e-06 2.0895048e-06 -2.3300836e-07 -11.899608 0 Loop time of 0.745256 on 1 procs for 496 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 = -11.8992595327 -11.899608486 -11.899608486 Force two-norm initial, final = 0.0872039 3.89255e-09 Force max component initial, final = 0.0773009 9.38858e-10 Final line search alpha, max atom move = 0.5 4.69429e-10 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63189 | 0.63189 | 0.63189 | 0.0 | 84.79 Neigh | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.28 Comm | 0.028729 | 0.028729 | 0.028729 | 0.0 | 3.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.06 Other | | 0.08198 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 2 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 : 518912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518912 -11.894726 -11.894726 54.439433 -30.860478 37.011815 157.16696 -11.894726 0 519000 -11.895015 -11.895015 0.013133887 -0.042994619 -0.019992071 0.10238835 -11.895015 0 519100 -11.895015 -11.895015 0.00031175378 0.018367322 -0.0084696222 -0.0089624389 -11.895015 0 519200 -11.895015 -11.895015 0.00041822551 -0.00041653805 0.0014349073 0.0002363073 -11.895015 0 519267 -11.895015 -11.895015 5.0467138e-07 9.3295386e-07 -7.9737693e-07 1.3784372e-06 -11.895015 0 Loop time of 0.520904 on 1 procs for 355 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 = -11.8947259598 -11.8950147282 -11.8950147282 Force two-norm initial, final = 0.0791024 3.14391e-08 Force max component initial, final = 0.0706236 6.42847e-09 Final line search alpha, max atom move = 0.5 3.21424e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44396 | 0.44396 | 0.44396 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 3.84 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.06 Other | | 0.05654 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519267 -11.890955 -11.890955 46.502975 -23.662868 29.892519 133.27927 -11.890955 0 519300 -11.891152 -11.891152 -2.6897574 -1.4914998 -1.8719298 -4.7058427 -11.891152 0 519400 -11.891161 -11.891161 -0.16804502 -0.51771186 -0.69130342 0.7048802 -11.891161 0 519500 -11.891161 -11.891161 0.0063701324 0.0037380669 0.0070576459 0.0083146845 -11.891161 0 519527 -11.891161 -11.891161 0.0017827751 0.00093281185 0.00074548919 0.0036700243 -11.891161 0 Loop time of 0.388081 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8909549955 -11.8911607041 -11.8911607041 Force two-norm initial, final = 0.0666467 2.48627e-06 Force max component initial, final = 0.0599064 1.64956e-06 Final line search alpha, max atom move = 1 1.64956e-06 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33075 | 0.33075 | 0.33075 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.07 Other | | 0.0418 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519527 -11.888086 -11.888086 35.870975 -17.60399 22.385572 102.83134 -11.888086 0 519600 -11.888208 -11.888208 -0.059085516 0.30300565 -0.24171938 -0.23854281 -11.888208 0 519700 -11.888208 -11.888208 -0.036201927 -0.081506589 -0.0081655299 -0.018933662 -11.888208 0 519800 -11.888208 -11.888208 0.00025434881 -0.0034427024 0.0002938649 0.003911884 -11.888208 0 519882 -11.888208 -11.888208 8.8575888e-09 1.9975303e-07 2.2454619e-08 -1.9563488e-07 -11.888208 0 Loop time of 0.564007 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8880859297 -11.8882080521 -11.8882080521 Force two-norm initial, final = 0.0512452 5.571e-09 Force max component initial, final = 0.0462321 1.10291e-09 Final line search alpha, max atom move = 0.5 5.51454e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47657 | 0.47657 | 0.47657 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 4.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.06355 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 519882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519882 -11.886176 -11.886176 23.268676 -12.784911 14.558508 68.032431 -11.886176 0 519900 -11.886225 -11.886225 -2.618471 -0.12487438 -6.5051048 -1.2254338 -11.886225 0 520000 -11.88623 -11.88623 0.039966056 -0.23933389 0.070982566 0.28824949 -11.88623 0 520100 -11.88623 -11.88623 0.00074732666 7.5945429e-05 0.00059260245 0.0015734321 -11.88623 0 520200 -11.88623 -11.88623 2.9483102e-05 3.1106204e-05 9.215029e-05 -3.4807188e-05 -11.88623 0 520237 -11.88623 -11.88623 1.2884253e-08 -1.7989426e-06 5.6474614e-07 1.2728492e-06 -11.88623 0 Loop time of 0.585633 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8861755845 -11.8862302789 -11.8862302789 Force two-norm initial, final = 0.0339843 4.29972e-09 Force max component initial, final = 0.0305927 1.1471e-09 Final line search alpha, max atom move = 0.5 5.73549e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4975 | 0.4975 | 0.4975 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.07 Other | | 0.06512 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520237 -11.885248 -11.885248 11.690045 -5.4017754 6.904725 33.567184 -11.885248 0 520300 -11.885262 -11.885262 1.0157805 0.43518334 0.81286506 1.799293 -11.885262 0 520400 -11.885262 -11.885262 -0.012351265 0.033801286 -0.049622869 -0.021232211 -11.885262 0 520500 -11.885262 -11.885262 -0.0022704069 0.0016347775 -0.0064406565 -0.0020053417 -11.885262 0 520590 -11.885262 -11.885262 -7.9982062e-05 -0.00043662905 0.00077102669 -0.00057434382 -11.885262 0 Loop time of 0.54731 on 1 procs for 353 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 = -11.8852483119 -11.8852617335 -11.8852617335 Force two-norm initial, final = 0.0166666 4.79815e-07 Force max component initial, final = 0.0150964 3.4678e-07 Final line search alpha, max atom move = 1 3.4678e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46342 | 0.46342 | 0.46342 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.06 Other | | 0.0621 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520590 -11.885305 -11.885305 -0.41342969 0.20052047 -0.21980953 -1.221 -11.885305 0 520600 -11.885305 -11.885305 -0.043738119 -0.25883703 -0.30410841 0.43173108 -11.885305 0 520664 -11.885305 -11.885305 -0.0095109733 -0.01772386 -0.0063811531 -0.0044279066 -11.885305 0 Loop time of 0.129104 on 1 procs for 74 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 = -11.8853054655 -11.8853054813 -11.8853054813 Force two-norm initial, final = 0.000596719 8.73254e-06 Force max component initial, final = 0.000549165 7.97158e-06 Final line search alpha, max atom move = 1 7.97158e-06 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10857 | 0.10857 | 0.10857 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049567 | 0.0049567 | 0.0049567 | 0.0 | 3.84 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.08 Other | | 0.01544 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520664 -11.88635 -11.88635 -12.454228 5.7897806 -7.3561909 -35.796273 -11.88635 0 520700 -11.886365 -11.886365 1.7044134 1.583048 4.4710268 -0.94083454 -11.886365 0 520800 -11.886365 -11.886365 0.0053470413 0.0014608074 0.0067213788 0.0078589378 -11.886365 0 520865 -11.886365 -11.886365 -0.00010890692 0.00042400953 -0.00081952449 6.8794204e-05 -11.886365 0 Loop time of 0.334418 on 1 procs for 201 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 = -11.8863499514 -11.886365174 -11.886365174 Force two-norm initial, final = 0.0177188 8.64242e-07 Force max component initial, final = 0.0160999 3.6857e-07 Final line search alpha, max atom move = 1 3.6857e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28152 | 0.28152 | 0.28152 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 4.05 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.08 Other | | 0.03902 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520865 -11.888377 -11.888377 -21.856387 12.83942 -12.527396 -65.881187 -11.888377 0 520900 -11.888429 -11.888429 -1.1917582 -3.7043697 -0.96318778 1.0922829 -11.888429 0 521000 -11.888432 -11.888432 -0.19643928 -0.50880338 -0.57049615 0.48998168 -11.888432 0 521100 -11.888433 -11.888433 0.15114165 -0.040659931 0.064114151 0.42997074 -11.888433 0 521200 -11.888433 -11.888433 0.2115046 0.27512552 0.02230426 0.33708402 -11.888433 0 521300 -11.888433 -11.888433 0.0012090698 0.0034874368 -0.0021512957 0.0022910683 -11.888433 0 521370 -11.888433 -11.888433 -6.9337449e-05 -3.7331285e-05 -0.00022807447 5.7393408e-05 -11.888433 0 Loop time of 0.754244 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.888376898 -11.8884325358 -11.8884325358 Force two-norm initial, final = 0.032852 1.49154e-07 Force max component initial, final = 0.029629 1.02561e-07 Final line search alpha, max atom move = 1 1.02561e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63851 | 0.63851 | 0.63851 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030706 | 0.030706 | 0.030706 | 0.0 | 4.07 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.08 Other | | 0.08423 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521370 -11.891353 -11.891353 -33.474925 16.994687 -20.561881 -96.857583 -11.891353 0 521400 -11.891467 -11.891467 1.7116789 0.91845792 2.5846615 1.6319173 -11.891467 0 521500 -11.891473 -11.891473 -0.14577179 0.16597522 -0.43998471 -0.16330586 -11.891473 0 521600 -11.891474 -11.891474 -0.044665293 -0.21375017 0.14961873 -0.069864442 -11.891474 0 521700 -11.891474 -11.891474 0.004410862 -0.05517359 -0.0090395439 0.07744572 -11.891474 0 521800 -11.891474 -11.891474 0.001212381 -8.5085154e-05 0.00033148995 0.0033907383 -11.891474 0 521900 -11.891474 -11.891474 0.0003537076 0.0013251681 -0.0018644645 0.0016004192 -11.891474 0 522000 -11.891474 -11.891474 -8.4827226e-05 -0.001145802 0.00022834165 0.00066297864 -11.891474 0 522077 -11.891474 -11.891474 -1.8741852e-07 -2.7842244e-07 -3.434921e-07 5.9658979e-08 -11.891474 0 Loop time of 1.01546 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8913533179 -11.8914735351 -11.8914735351 Force two-norm initial, final = 0.0482607 2.5122e-08 Force max component initial, final = 0.0435545 4.68162e-09 Final line search alpha, max atom move = 0.5 2.34081e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86394 | 0.86394 | 0.86394 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039807 | 0.039807 | 0.039807 | 0.0 | 3.92 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.1108 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 522077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522077 -11.895204 -11.895204 -43.175189 22.372261 -28.139878 -123.75795 -11.895204 0 522100 -11.895385 -11.895385 2.8126131 5.0544597 -11.416297 14.799677 -11.895385 0 522200 -11.895402 -11.895402 0.26553192 0.37921029 0.64376276 -0.22637728 -11.895402 0 522300 -11.895402 -11.895402 -0.036757352 0.007213379 0.32636996 -0.4438554 -11.895402 0 522400 -11.895402 -11.895402 0.029781046 0.049969263 -0.15845274 0.19782661 -11.895402 0 522500 -11.895402 -11.895402 0.04323348 0.075800497 0.02519119 0.028708752 -11.895402 0 522600 -11.895402 -11.895402 3.0403321e-05 0.0015459912 -0.0010750364 -0.00037974484 -11.895402 0 522677 -11.895402 -11.895402 3.3029095e-05 7.5016874e-05 7.6884991e-06 1.6381913e-05 -11.895402 0 Loop time of 0.852485 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8952037526 -11.8954024747 -11.8954024747 Force two-norm initial, final = 0.0618622 3.99213e-08 Force max component initial, final = 0.05564 3.3716e-08 Final line search alpha, max atom move = 1 3.3716e-08 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72548 | 0.72548 | 0.72548 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 3.99 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.08 Other | | 0.09218 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 522677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522677 -11.899784 -11.899784 -49.98198 26.6557 -33.877785 -142.72386 -11.899784 0 522700 -11.900031 -11.900031 -0.096654535 -6.295246 2.7585682 3.2467142 -11.900031 0 522800 -11.900058 -11.900058 -0.80176101 -0.11691763 -1.3452397 -0.94312571 -11.900058 0 522900 -11.900058 -11.900058 -0.80314961 -0.64552082 -0.38361927 -1.3803087 -11.900058 0 523000 -11.900058 -11.900058 -0.18561674 -0.37436417 -0.15204614 -0.030439902 -11.900058 0 523100 -11.900058 -11.900058 -0.0050541462 -0.0085259113 0.0047124604 -0.011348988 -11.900058 0 523200 -11.900058 -11.900058 2.6898999e-05 3.5345253e-05 2.3967316e-05 2.1384429e-05 -11.900058 0 523300 -11.900058 -11.900058 3.2955622e-07 -5.6493262e-07 9.1800959e-08 1.4618003e-06 -11.900058 0 523381 -11.900058 -11.900058 3.0173586e-09 1.7421522e-08 -2.4189699e-08 1.5820253e-08 -11.900058 0 Loop time of 1.01775 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 = -11.8997841028 -11.9000583453 -11.9000583453 Force two-norm initial, final = 0.0716611 1.55465e-11 Force max component initial, final = 0.0641508 1.08701e-11 Final line search alpha, max atom move = 1 1.08701e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86127 | 0.86127 | 0.86127 | 0.0 | 84.62 Neigh | 0.0051758 | 0.0051758 | 0.0051758 | 0.0 | 0.51 Comm | 0.039967 | 0.039967 | 0.039967 | 0.0 | 3.93 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1104 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 5 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 : 523381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523381 -11.904815 -11.904815 -53.205884 32.719495 -39.180967 -153.15618 -11.904815 0 523400 -11.905098 -11.905098 0.34362486 1.1271674 1.5351943 -1.6314871 -11.905098 0 523500 -11.905136 -11.905136 -1.5016439 -0.97766176 -1.6849271 -1.8423429 -11.905136 0 523600 -11.905136 -11.905136 0.025351309 0.050106867 0.12369023 -0.097743165 -11.905136 0 523700 -11.905136 -11.905136 0.1012671 0.10682934 0.052089168 0.14488279 -11.905136 0 523800 -11.905136 -11.905136 -0.0079001143 -0.0020535669 -0.010573126 -0.011073651 -11.905136 0 523861 -11.905136 -11.905136 -0.0013653636 -0.010568876 0.0065558341 -8.3049092e-05 -11.905136 0 Loop time of 0.706128 on 1 procs for 480 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 = -11.9048148244 -11.9051359659 -11.9051359659 Force two-norm initial, final = 0.0775473 5.6348e-06 Force max component initial, final = 0.0688199 4.74699e-06 Final line search alpha, max atom move = 1 4.74699e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59558 | 0.59558 | 0.59558 | 0.0 | 84.34 Neigh | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 0.73 Comm | 0.028343 | 0.028343 | 0.028343 | 0.0 | 4.01 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.07636 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 5 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 : 523861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523861 -11.909785 -11.909785 -50.317848 38.597178 -43.642254 -145.90847 -11.909785 0 523900 -11.910073 -11.910073 4.9673072 4.0997329 9.2245255 1.5776633 -11.910073 0 524000 -11.910087 -11.910087 0.21749128 0.91878653 0.052525147 -0.31883785 -11.910087 0 524100 -11.910087 -11.910087 -0.0073176685 -0.038415325 -0.074598782 0.091061102 -11.910087 0 524200 -11.910087 -11.910087 0.0067434493 -0.0061784796 0.001634245 0.024774583 -11.910087 0 524300 -11.910087 -11.910087 -0.0001393765 -0.00023521699 -5.7569544e-05 -0.00012534295 -11.910087 0 524400 -11.910087 -11.910087 2.3824723e-06 1.6418551e-06 3.9910507e-06 1.5145113e-06 -11.910087 0 524500 -11.910087 -11.910087 -1.0309161e-09 -2.9456488e-10 2.2487126e-09 -5.0468962e-09 -11.910087 0 524600 -11.910087 -11.910087 4.0736144e-10 -2.4475021e-10 1.1293239e-09 3.3751058e-10 -11.910087 0 524602 -11.910087 -11.910087 6.254962e-10 1.4476757e-09 -2.1967912e-10 6.4849201e-10 -11.910087 0 Loop time of 1.06029 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9097850646 -11.9100873844 -11.9100873844 Force two-norm initial, final = 0.0754573 8.09689e-13 Force max component initial, final = 0.0655431 6.50008e-13 Final line search alpha, max atom move = 1 6.50008e-13 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89862 | 0.89862 | 0.89862 | 0.0 | 84.75 Neigh | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.21 Comm | 0.042325 | 0.042325 | 0.042325 | 0.0 | 3.99 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.1162 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 2 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 : 524602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524602 -11.913892 -11.913892 -41.217923 42.092802 -46.621102 -119.12547 -11.913892 0 524700 -11.914093 -11.914093 0.77273395 0.27600359 0.24724887 1.7949494 -11.914093 0 524800 -11.914094 -11.914094 0.0039185336 0.0057122811 0.0045231293 0.0015201905 -11.914094 0 524900 -11.914094 -11.914094 -0.0012023524 -0.00061760265 -0.0016899413 -0.0012995133 -11.914094 0 524971 -11.914094 -11.914094 4.3791963e-07 4.647732e-07 5.5556977e-07 2.9341592e-07 -11.914094 0 Loop time of 0.540012 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9138918346 -11.9140935025 -11.9140935025 Force two-norm initial, final = 0.0643069 1.00427e-08 Force max component initial, final = 0.0534968 2.83033e-09 Final line search alpha, max atom move = 0.5 1.41516e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45698 | 0.45698 | 0.45698 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 4.08 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.09 Other | | 0.06045 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 524971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524971 -11.916056 -11.916056 -20.827867 45.502936 -45.532489 -62.45405 -11.916056 0 525000 -11.916109 -11.916109 -0.76334772 0.65569893 2.5294668 -5.4752089 -11.916109 0 525100 -11.916113 -11.916113 -0.047665357 -0.31288906 0.27462868 -0.10473569 -11.916113 0 525200 -11.916113 -11.916113 -0.0051811176 -0.0078381202 -0.0084572477 0.00075201521 -11.916113 0 525300 -11.916113 -11.916113 -2.6117595e-05 6.4223324e-05 8.6196808e-05 -0.00022877292 -11.916113 0 525333 -11.916113 -11.916113 4.4249371e-09 -6.1388298e-06 5.8803487e-06 2.7175591e-07 -11.916113 0 Loop time of 0.557311 on 1 procs for 362 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9160556627 -11.9161126255 -11.9161126255 Force two-norm initial, final = 0.0418676 5.70565e-09 Force max component initial, final = 0.0280406 2.75536e-09 Final line search alpha, max atom move = 0.5 1.37768e-09 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46892 | 0.46892 | 0.46892 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 4.15 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.06459 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 525333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525333 -11.915228 -11.915228 10.33162 45.68026 -39.908723 25.223322 -11.915228 0 525400 -11.915239 -11.915239 -0.09347455 -0.13991941 -0.077371062 -0.063133183 -11.915239 0 525500 -11.915239 -11.915239 -0.00030162174 -0.00039932857 0.0002618403 -0.00076737693 -11.915239 0 Loop time of 0.260809 on 1 procs for 167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9152278503 -11.915238803 -11.915238803 Force two-norm initial, final = 0.0298537 5.56819e-07 Force max component initial, final = 0.0205073 3.44499e-07 Final line search alpha, max atom move = 1 3.44499e-07 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21957 | 0.21957 | 0.21957 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01081 | 0.01081 | 0.01081 | 0.0 | 4.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.08 Other | | 0.03019 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 525500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525500 -11.910989 -11.910989 46.875754 41.281088 -30.286557 129.63273 -11.910989 0 525600 -11.911197 -11.911197 0.54324075 4.3425119 1.9914399 -4.7042295 -11.911197 0 525700 -11.911198 -11.911198 -0.39964097 -0.44262814 -0.28582889 -0.47046587 -11.911198 0 525800 -11.911198 -11.911198 -0.0017495131 -0.030816883 -0.12302884 0.14859718 -11.911198 0 525900 -11.911198 -11.911198 -0.028022944 -0.029951524 -0.036065873 -0.018051435 -11.911198 0 526000 -11.911198 -11.911198 -0.020586091 -0.027632913 -0.031307173 -0.0028181874 -11.911198 0 526100 -11.911198 -11.911198 -0.0027817485 -0.0068114947 -0.0054325302 0.0038987793 -11.911198 0 526173 -11.911198 -11.911198 0.0018094842 0.0027860771 -0.0029732108 0.0056155862 -11.911198 0 Loop time of 1.03299 on 1 procs for 673 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 = -11.9109893389 -11.9111977581 -11.9111977581 Force two-norm initial, final = 0.0669542 3.90749e-06 Force max component initial, final = 0.0581992 2.521e-06 Final line search alpha, max atom move = 1 2.521e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87226 | 0.87226 | 0.87226 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042242 | 0.042242 | 0.042242 | 0.0 | 4.09 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.08 Other | | 0.1175 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526173 -11.903959 -11.903959 80.39465 33.271425 -18.785519 226.69805 -11.903959 0 526200 -11.904515 -11.904515 18.270184 0.49740387 19.674606 34.638541 -11.904515 0 526300 -11.904552 -11.904552 -0.97262907 -2.1695183 -1.3146521 0.56628318 -11.904552 0 526400 -11.904554 -11.904554 -1.0657435 -0.064655594 -0.92721256 -2.2053624 -11.904554 0 526500 -11.904554 -11.904554 -0.28052007 -0.17595507 -0.67270483 0.0070996867 -11.904554 0 526600 -11.904554 -11.904554 -0.027351 -0.030482779 -0.037472558 -0.014097662 -11.904554 0 526700 -11.904554 -11.904554 -0.0013034208 -0.00071477617 -0.00024854938 -0.0029469369 -11.904554 0 526800 -11.904554 -11.904554 3.09694e-06 1.0463671e-05 1.6545733e-05 -1.7718584e-05 -11.904554 0 526879 -11.904554 -11.904554 5.3463287e-09 8.0898696e-08 -5.9169691e-08 -5.6900187e-09 -11.904554 0 Loop time of 1.04025 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9039588145 -11.9045540968 -11.9045540968 Force two-norm initial, final = 0.111164 3.93368e-10 Force max component initial, final = 0.1018 9.43549e-11 Final line search alpha, max atom move = 0.5 4.71775e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88135 | 0.88135 | 0.88135 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041737 | 0.041737 | 0.041737 | 0.0 | 4.01 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.1162 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526879 -11.895425 -11.895425 101.19998 19.785308 -9.9798621 293.79448 -11.895425 0 526900 -11.896273 -11.896273 24.610131 30.568828 67.299957 -24.038392 -11.896273 0 527000 -11.89637 -11.89637 0.43367931 0.69644305 -0.41006186 1.0146567 -11.89637 0 527100 -11.896371 -11.896371 0.17645578 0.29986555 -0.013038048 0.24253983 -11.896371 0 527200 -11.896371 -11.896371 0.029918643 0.064853333 -0.0048460092 0.029748604 -11.896371 0 527283 -11.896371 -11.896371 6.0108382e-05 6.2968281e-05 5.8766063e-05 5.8590802e-05 -11.896371 0 Loop time of 0.593507 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8954249331 -11.8963708191 -11.8963708191 Force two-norm initial, final = 0.142459 4.72072e-07 Force max component initial, final = 0.131981 1.06283e-07 Final line search alpha, max atom move = 0.5 5.31415e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 4.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.06689 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527283 -11.886579 -11.886579 108.85223 6.9211482 -2.4067694 322.04231 -11.886579 0 527300 -11.887589 -11.887589 1.3071723 20.831079 3.5765346 -20.486097 -11.887589 0 527400 -11.887685 -11.887685 0.86174487 -0.070209137 1.4076981 1.2477457 -11.887685 0 527500 -11.887685 -11.887685 0.29868308 0.22417783 0.3622362 0.30963521 -11.887685 0 527600 -11.887685 -11.887685 0.047151754 0.074688293 0.059426454 0.0073405155 -11.887685 0 527700 -11.887685 -11.887685 -0.007182795 -0.013326901 -0.0043874374 -0.003834047 -11.887685 0 527800 -11.887685 -11.887685 -0.0063535382 -0.0083544338 -0.0037865265 -0.0069196541 -11.887685 0 527900 -11.887685 -11.887685 -0.0012769241 -0.00077982595 -7.9579563e-05 -0.0029713668 -11.887685 0 527989 -11.887685 -11.887685 -1.4669848e-06 -0.00010969749 7.7012406e-05 2.8284131e-05 -11.887685 0 Loop time of 1.42118 on 1 procs for 706 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8865786073 -11.8876849506 -11.8876849506 Force two-norm initial, final = 0.155701 4.28266e-07 Force max component initial, final = 0.144742 8.7528e-08 Final line search alpha, max atom move = 0.5 4.3764e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 82.07 Neigh | 0.019583 | 0.019583 | 0.019583 | 0.0 | 1.38 Comm | 0.05074 | 0.05074 | 0.05074 | 0.0 | 3.57 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.1834 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 17 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 : 527989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527989 -11.87817 -11.87817 107.04247 -2.7988778 1.8115962 322.11468 -11.87817 0 528000 -11.87905 -11.87905 -25.880697 -35.610838 -18.215061 -23.816192 -11.87905 0 528100 -11.879253 -11.879253 -4.796586 -8.3075728 -2.979924 -3.1022613 -11.879253 0 528200 -11.879254 -11.879254 -0.0026134883 -0.010339824 0.0058284968 -0.0033291378 -11.879254 0 528300 -11.879254 -11.879254 -9.2677268e-05 -0.00012538867 7.7767052e-06 -0.00016041984 -11.879254 0 528352 -11.879254 -11.879254 4.9561942e-07 1.0195105e-06 2.8688991e-07 1.804579e-07 -11.879254 0 Loop time of 0.550841 on 1 procs for 363 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8781696564 -11.8792535744 -11.8792535744 Force two-norm initial, final = 0.155488 9.45539e-09 Force max component initial, final = 0.144854 1.93627e-09 Final line search alpha, max atom move = 0.5 9.68134e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45518 | 0.45518 | 0.45518 | 0.0 | 82.63 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 1.95 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 4.14 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.06158 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 10 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 : 528352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528352 -11.870554 -11.870554 99.264295 -9.2455119 3.9362499 303.10215 -11.870554 0 528400 -11.871477 -11.871477 -5.4245523 -2.6001582 -6.3235672 -7.3499315 -11.871477 0 528500 -11.871505 -11.871505 0.91160091 2.3668557 0.15404454 0.21390246 -11.871505 0 528600 -11.871505 -11.871505 0.62290477 0.80219102 1.2064564 -0.13993307 -11.871505 0 528700 -11.871506 -11.871506 0.51827949 0.68870231 0.37639678 0.48973937 -11.871506 0 528800 -11.871506 -11.871506 -0.0001722392 0.00012917707 5.9593424e-05 -0.00070548808 -11.871506 0 528847 -11.871506 -11.871506 -2.2906555e-06 -7.7234236e-06 -1.7967132e-05 1.8818589e-05 -11.871506 0 Loop time of 0.79489 on 1 procs for 495 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8705542657 -11.8715055976 -11.8715055976 Force two-norm initial, final = 0.146141 2.89728e-08 Force max component initial, final = 0.13638 8.46706e-09 Final line search alpha, max atom move = 0.5 4.23353e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68035 | 0.68035 | 0.68035 | 0.0 | 85.59 Neigh | 0.0069625 | 0.0069625 | 0.0069625 | 0.0 | 0.88 Comm | 0.02847 | 0.02847 | 0.02847 | 0.0 | 3.58 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.07834 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 7 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 : 528847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528847 -11.869655 -11.869655 21.460842 5.1030937 -7.0719926 66.351424 -11.869655 0 528900 -11.869704 -11.869704 1.3625483 1.2861376 1.9259033 0.875604 -11.869704 0 529000 -11.869705 -11.869705 -0.0022539185 0.044971673 0.037682717 -0.089416146 -11.869705 0 529100 -11.869705 -11.869705 0.0017106855 0.0046957033 -0.011616823 0.012053177 -11.869705 0 529200 -11.869705 -11.869705 3.0547559e-05 -0.00032627909 0.0016246387 -0.001206717 -11.869705 0 529300 -11.869705 -11.869705 -5.1666898e-06 -9.638928e-06 2.7615941e-06 -8.6227354e-06 -11.869705 0 529400 -11.869705 -11.869705 8.4405466e-07 2.1448131e-06 1.5997323e-07 2.2737767e-07 -11.869705 0 529500 -11.869705 -11.869705 1.0352148e-08 3.8415794e-09 3.3281471e-09 2.3886718e-08 -11.869705 0 529590 -11.869705 -11.869705 -5.0280499e-10 -6.1655333e-10 2.6014174e-10 -1.1520034e-09 -11.869705 0 Loop time of 2.12701 on 1 procs for 743 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8696545077 -11.8697047503 -11.8697047503 Force two-norm initial, final = 0.0321811 6.19285e-13 Force max component initial, final = 0.0298708 5.18618e-13 Final line search alpha, max atom move = 1 5.18618e-13 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057117 | 0.057117 | 0.057117 | 0.0 | 2.69 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.04 Other | | 0.265 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529590 -11.862087 -11.862087 89.897793 -10.327402 3.3127298 276.70805 -11.862087 0 529600 -11.862715 -11.862715 0.38508451 8.9472863 -1.3811985 -6.4108343 -11.862715 0 529700 -11.862865 -11.862865 -0.31117341 0.48809958 0.19282713 -1.6144469 -11.862865 0 529800 -11.862865 -11.862865 -0.4255848 -0.29935449 -0.30108127 -0.67631865 -11.862865 0 529900 -11.862865 -11.862865 -0.14312752 -0.16919006 -0.068699771 -0.19149274 -11.862865 0 530000 -11.862865 -11.862865 0.00074140217 0.0011270683 -0.013123557 0.014220695 -11.862865 0 530060 -11.862865 -11.862865 7.9029665e-05 -3.7356075e-06 1.6320696e-05 0.00022450391 -11.862865 0 Loop time of 1.15681 on 1 procs for 470 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8620873025 -11.8628651417 -11.8628651417 Force two-norm initial, final = 0.133118 1.28743e-07 Force max component initial, final = 0.124588 1.01082e-07 Final line search alpha, max atom move = 1 1.01082e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94913 | 0.94913 | 0.94913 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049187 | 0.049187 | 0.049187 | 0.0 | 4.25 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.1576 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 530060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530060 -11.856458 -11.856458 74.90943 -14.950945 3.2814258 236.39781 -11.856458 0 530100 -11.857018 -11.857018 17.34475 6.8577088 29.906902 15.269639 -11.857018 0 530200 -11.857036 -11.857036 -0.040292031 -0.032975174 -0.074069425 -0.013831495 -11.857036 0 530300 -11.857036 -11.857036 0.0035424819 0.028841437 -0.051932574 0.033718583 -11.857036 0 530400 -11.857036 -11.857036 -0.00010122345 0.00019591181 -0.00013519655 -0.00036438561 -11.857036 0 530415 -11.857036 -11.857036 -3.1260687e-07 2.1382591e-05 -2.5916473e-05 3.5960612e-06 -11.857036 0 Loop time of 0.693776 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8564579172 -11.8570363125 -11.8570363125 Force two-norm initial, final = 0.113849 1.47262e-07 Force max component initial, final = 0.106493 2.66709e-08 Final line search alpha, max atom move = 0.5 1.33354e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57378 | 0.57378 | 0.57378 | 0.0 | 82.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 3.72 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.07 Other | | 0.09358 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530415 -11.851799 -11.851799 61.896621 -14.622254 2.8488036 197.46331 -11.851799 0 530500 -11.852207 -11.852207 2.1060318 0.022423561 3.294257 3.0014148 -11.852207 0 530600 -11.852207 -11.852207 -0.25634576 0.0078096486 -0.44206332 -0.33478363 -11.852207 0 530700 -11.852207 -11.852207 0.025049875 -0.0002906053 0.023633677 0.051806552 -11.852207 0 530800 -11.852207 -11.852207 -0.016833677 -0.035063025 -0.034122087 0.018684082 -11.852207 0 530900 -11.852207 -11.852207 0.0056577712 -0.0024974826 0.0028801564 0.01659064 -11.852207 0 531000 -11.852207 -11.852207 0.00032525188 0.00043037089 0.00035560133 0.00018978341 -11.852207 0 531100 -11.852207 -11.852207 1.6487397e-07 0.00010290581 5.3013726e-05 -0.00015542492 -11.852207 0 531128 -11.852207 -11.852207 1.4237508e-08 -4.6264236e-07 -5.6468329e-08 5.6182322e-07 -11.852207 0 Loop time of 1.50159 on 1 procs for 713 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8517989083 -11.8522070902 -11.8522070902 Force two-norm initial, final = 0.0950776 5.66477e-09 Force max component initial, final = 0.0889931 1.15509e-09 Final line search alpha, max atom move = 0.5 5.77545e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053235 | 0.053235 | 0.053235 | 0.0 | 3.55 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.07 Other | | 0.175 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531128 -11.84807 -11.84807 49.098226 -13.15738 2.0845714 158.36749 -11.84807 0 531200 -11.848332 -11.848332 -0.91334544 -1.3832364 2.9182274 -4.2750273 -11.848332 0 531300 -11.848336 -11.848336 -0.45624675 -0.38503386 0.25991896 -1.2436253 -11.848336 0 531400 -11.848336 -11.848336 0.40953523 0.4015643 0.8223588 0.0046825952 -11.848336 0 531500 -11.848336 -11.848336 -0.00063836237 -0.0044130073 0.0065934797 -0.0040955595 -11.848336 0 531600 -11.848336 -11.848336 0.014388547 0.019177164 0.024125012 -0.00013653442 -11.848336 0 531700 -11.848336 -11.848336 -0.0020517146 -0.0029484966 -0.0027277096 -0.00047893749 -11.848336 0 531800 -11.848336 -11.848336 0.00052458395 0.00082692588 0.00068121615 6.560981e-05 -11.848336 0 531900 -11.848336 -11.848336 4.5168885e-05 0.00025511177 -0.00013248796 1.2882841e-05 -11.848336 0 532000 -11.848336 -11.848336 -8.7699177e-06 -1.3448417e-05 -1.695825e-05 4.0969135e-06 -11.848336 0 532100 -11.848336 -11.848336 4.0689552e-07 2.2903962e-07 5.9499681e-07 3.9665014e-07 -11.848336 0 532200 -11.848336 -11.848336 1.0326239e-08 7.9603234e-09 3.1575101e-09 1.9860883e-08 -11.848336 0 532300 -11.848336 -11.848336 1.1541488e-09 6.5975466e-10 1.6952142e-09 1.1074777e-09 -11.848336 0 532335 -11.848336 -11.848336 -2.065286e-10 -2.1830218e-10 -1.5353562e-10 -2.47748e-10 -11.848336 0 Loop time of 2.25688 on 1 procs for 1207 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 = -11.8480695433 -11.8483362477 -11.8483362477 Force two-norm initial, final = 0.0762628 2.13529e-13 Force max component initial, final = 0.0714006 1.11698e-13 Final line search alpha, max atom move = 1 1.11698e-13 Iterations, force evaluations = 1207 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.902 | 1.902 | 1.902 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087203 | 0.087203 | 0.087203 | 0.0 | 3.86 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.02 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.07 Other | | 0.2656 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532335 -11.845231 -11.845231 36.197151 -12.489299 1.3703421 119.71041 -11.845231 0 532400 -11.845385 -11.845385 0.53866291 -2.4116309 1.1447195 2.8829002 -11.845385 0 532500 -11.845386 -11.845386 0.63625973 1.3820283 0.25041314 0.27633775 -11.845386 0 532600 -11.845386 -11.845386 0.3627721 0.093877216 0.037955052 0.95648402 -11.845386 0 532700 -11.845387 -11.845387 -0.31102257 -0.74313808 0.1760908 -0.36602042 -11.845387 0 532800 -11.845387 -11.845387 0.0013387054 -0.0072561146 -0.0065400335 0.017812264 -11.845387 0 532900 -11.845387 -11.845387 -0.0011803892 -0.0034576514 -0.0034489272 0.0033654111 -11.845387 0 533000 -11.845387 -11.845387 -0.0016981915 -0.0030700491 -0.003164698 0.0011401727 -11.845387 0 533100 -11.845387 -11.845387 0.0025121103 0.0029894253 0.0028042061 0.0017426995 -11.845387 0 533200 -11.845387 -11.845387 3.2090831e-06 4.8421885e-06 2.0747674e-06 2.7102933e-06 -11.845387 0 533300 -11.845387 -11.845387 2.0292801e-07 3.3671477e-07 8.5298398e-08 1.8677085e-07 -11.845387 0 533400 -11.845387 -11.845387 -1.1686142e-09 -2.6300237e-09 5.0045041e-10 -1.3762694e-09 -11.845387 0 533460 -11.845387 -11.845387 -5.4193962e-10 -1.0680196e-09 -1.5602363e-09 1.002437e-09 -11.845387 0 Loop time of 2.53939 on 1 procs for 1125 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8452310845 -11.8453866751 -11.8453866751 Force two-norm initial, final = 0.0577644 1.01876e-12 Force max component initial, final = 0.0539888 7.03808e-13 Final line search alpha, max atom move = 1 7.03808e-13 Iterations, force evaluations = 1125 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1383 | 2.1383 | 2.1383 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 4.85 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.06 Other | | 0.2762 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 533460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533460 -11.843241 -11.843241 26.246116 -7.6685684 1.6010466 84.805868 -11.843241 0 533500 -11.843317 -11.843317 -0.47159396 0.87480707 -0.1822546 -2.1073344 -11.843317 0 533600 -11.843319 -11.843319 -0.05415988 0.088175428 -0.097985273 -0.15266979 -11.843319 0 533700 -11.843319 -11.843319 0.014831493 0.023684355 0.0082945061 0.012515617 -11.843319 0 533800 -11.843319 -11.843319 -0.00034030579 -0.0014502209 -0.00029471399 0.00072401751 -11.843319 0 533815 -11.843319 -11.843319 -1.4282882e-07 -7.0323863e-06 1.5539793e-05 -8.9358935e-06 -11.843319 0 Loop time of 0.610458 on 1 procs for 355 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 = -11.8432413106 -11.8433194197 -11.8433194197 Force two-norm initial, final = 0.0408098 2.00471e-07 Force max component initial, final = 0.0382561 3.48969e-08 Final line search alpha, max atom move = 0.5 1.74485e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51113 | 0.51113 | 0.51113 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 4.05 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.07397 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533815 -11.842073 -11.842073 15.738816 -3.8806753 1.4349372 49.662186 -11.842073 0 533900 -11.8421 -11.8421 -0.27029387 -0.45628703 -0.080163214 -0.27443136 -11.8421 0 534000 -11.8421 -11.8421 0.018917939 0.042600554 0.017971716 -0.0038184534 -11.8421 0 534100 -11.8421 -11.8421 0.0042492158 0.0088802709 -0.00085287853 0.004720255 -11.8421 0 534200 -11.8421 -11.8421 -0.0026706642 0.00095097257 0.0016955192 -0.010658484 -11.8421 0 534280 -11.8421 -11.8421 1.4775269e-05 -0.00020629068 -0.00018779961 0.00043841609 -11.8421 0 Loop time of 0.760087 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8420730214 -11.842100238 -11.842100238 Force two-norm initial, final = 0.0238735 5.6336e-07 Force max component initial, final = 0.0224066 1.97806e-07 Final line search alpha, max atom move = 1 1.97806e-07 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63934 | 0.63934 | 0.63934 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030324 | 0.030324 | 0.030324 | 0.0 | 3.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.08976 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534280 -11.841716 -11.841716 4.5471375 -1.4447842 0.021791716 15.064405 -11.841716 0 534300 -11.841718 -11.841718 -0.11617846 -0.13016657 -0.35697383 0.13860503 -11.841718 0 534400 -11.841719 -11.841719 -0.0062899675 -0.01923604 0.0010575525 -0.0006914148 -11.841719 0 534500 -11.841719 -11.841719 0.0012812825 0.0013175495 -0.002564197 0.005090495 -11.841719 0 534600 -11.841719 -11.841719 9.19164e-05 0.00011527595 2.9783266e-05 0.00013068998 -11.841719 0 534700 -11.841719 -11.841719 -2.4581378e-05 -1.6769587e-05 -1.3527701e-05 -4.3446845e-05 -11.841719 0 534763 -11.841719 -11.841719 6.5187822e-08 5.059047e-08 6.8548407e-08 7.6424589e-08 -11.841719 0 Loop time of 0.81329 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8417159875 -11.8417186289 -11.8417186289 Force two-norm initial, final = 0.00726516 9.35374e-11 Force max component initial, final = 0.00679748 3.44849e-11 Final line search alpha, max atom move = 1 3.44849e-11 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6836 | 0.6836 | 0.6836 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032689 | 0.032689 | 0.032689 | 0.0 | 4.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.09621 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534763 -11.842166 -11.842166 -4.4060858 3.266593 0.22225302 -16.707104 -11.842166 0 534800 -11.842169 -11.842169 -0.30103159 1.3236053 0.050706869 -2.2774069 -11.842169 0 534900 -11.842169 -11.842169 -0.054637641 0.013477892 -0.1129221 -0.064468715 -11.842169 0 535000 -11.842169 -11.842169 -4.9618915e-05 9.0956361e-05 -1.129693e-05 -0.00022851618 -11.842169 0 535100 -11.842169 -11.842169 -9.0497656e-08 -3.1531043e-07 2.7799071e-07 -2.3417324e-07 -11.842169 0 535200 -11.842169 -11.842169 7.0824919e-10 1.7219627e-11 1.7019168e-09 4.0561112e-10 -11.842169 0 535300 -11.842169 -11.842169 -4.0783005e-10 -6.49253e-10 -4.1885381e-10 -1.5538334e-10 -11.842169 0 535318 -11.842169 -11.842169 -3.3526803e-10 1.407494e-10 -2.1217943e-10 -9.3437405e-10 -11.842169 0 Loop time of 0.872042 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8421660516 -11.8421694433 -11.8421694433 Force two-norm initial, final = 0.00817822 4.87245e-13 Force max component initial, final = 0.00753895 4.2163e-13 Final line search alpha, max atom move = 1 4.2163e-13 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73792 | 0.73792 | 0.73792 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034815 | 0.034815 | 0.034815 | 0.0 | 3.99 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.09845 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535318 -11.843421 -11.843421 -15.665262 4.3956406 -1.3961886 -49.995239 -11.843421 0 535400 -11.843451 -11.843451 0.30082435 0.38135355 0.41544887 0.10567063 -11.843451 0 535500 -11.843451 -11.843451 -0.0033506992 -0.009278128 -0.011724469 0.010950499 -11.843451 0 535600 -11.843451 -11.843451 -5.7754655e-05 0.0002492903 0.00012929694 -0.0005518512 -11.843451 0 535673 -11.843451 -11.843451 -1.6369734e-08 3.9004794e-08 -2.9514014e-08 -5.8599982e-08 -11.843451 0 Loop time of 0.583083 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8434213547 -11.8434505115 -11.8434505115 Force two-norm initial, final = 0.0240456 2.65287e-09 Force max component initial, final = 0.0225592 4.70622e-10 Final line search alpha, max atom move = 0.5 2.35311e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022673 | 0.022673 | 0.022673 | 0.0 | 3.89 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.06697 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 535673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535673 -11.845502 -11.845502 -24.88365 7.6991052 -1.08167 -81.268386 -11.845502 0 535700 -11.845571 -11.845571 -7.801215 -0.33926286 -15.044013 -8.020369 -11.845571 0 535800 -11.845581 -11.845581 -0.64214816 -0.62780058 0.45714877 -1.7557927 -11.845581 0 535900 -11.845581 -11.845581 0.14609744 -0.12751607 0.33013716 0.23567125 -11.845581 0 536000 -11.845581 -11.845581 0.020665153 0.057239435 -0.049848661 0.054604683 -11.845581 0 536100 -11.845581 -11.845581 -0.01160033 0.0063314926 -0.043061236 0.001928753 -11.845581 0 536200 -11.845581 -11.845581 -0.00099695677 -0.0013479644 -0.00036616382 -0.0012767421 -11.845581 0 536300 -11.845581 -11.845581 -0.0005193652 0.0015128197 -0.0021041541 -0.00096676122 -11.845581 0 536400 -11.845581 -11.845581 -0.00013201775 -0.00017817839 -7.3629333e-05 -0.00014424554 -11.845581 0 536500 -11.845581 -11.845581 -4.5048589e-07 -4.0164129e-07 -4.2310872e-07 -5.2670766e-07 -11.845581 0 536600 -11.845581 -11.845581 -6.7808688e-09 -8.5579128e-09 7.7481884e-09 -1.9532882e-08 -11.845581 0 536640 -11.845581 -11.845581 1.8662721e-09 8.9757745e-09 3.2179754e-09 -6.5949337e-09 -11.845581 0 Loop time of 1.6416 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 = -11.8455022006 -11.8455809672 -11.8455809672 Force two-norm initial, final = 0.0391189 6.25341e-12 Force max component initial, final = 0.0366665 4.04889e-12 Final line search alpha, max atom move = 1 4.04889e-12 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067513 | 0.067513 | 0.067513 | 0.0 | 4.11 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.09 Other | | 0.1908 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 536640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536640 -11.84844 -11.84844 -35.128054 9.2220336 -1.9735353 -112.63266 -11.84844 0 536700 -11.848588 -11.848588 -1.2635202 2.0014286 -0.74091188 -5.0510774 -11.848588 0 536800 -11.848593 -11.848593 -0.09888125 -0.6662864 -0.71849658 1.0881392 -11.848593 0 536900 -11.848594 -11.848594 0.048593687 -0.068225268 -0.61253741 0.82654373 -11.848594 0 537000 -11.848594 -11.848594 -0.006387985 0.049842315 0.026467727 -0.095473997 -11.848594 0 537100 -11.848594 -11.848594 5.8998625e-05 -4.5404224e-05 0.00039549325 -0.00017309315 -11.848594 0 537200 -11.848594 -11.848594 5.2619725e-07 9.3733669e-07 8.0595629e-07 -1.6470122e-07 -11.848594 0 537300 -11.848594 -11.848594 -5.1898682e-09 -7.3479208e-09 -5.8061783e-09 -2.4155055e-09 -11.848594 0 537400 -11.848594 -11.848594 -7.5914711e-10 3.7775485e-10 -1.8139305e-09 -8.4126571e-10 -11.848594 0 537429 -11.848594 -11.848594 8.6418526e-10 3.6080553e-10 9.8277294e-10 1.2489773e-09 -11.848594 0 Loop time of 1.38617 on 1 procs for 789 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 = -11.8484398212 -11.8485937536 -11.8485937536 Force two-norm initial, final = 0.0541662 1.01785e-12 Force max component initial, final = 0.0508083 5.63408e-13 Final line search alpha, max atom move = 1 5.63408e-13 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 84.51 Neigh | 0.0084457 | 0.0084457 | 0.0084457 | 0.0 | 0.61 Comm | 0.052826 | 0.052826 | 0.052826 | 0.0 | 3.81 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.03 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.07 Other | | 0.1521 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 8 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 : 537429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537429 -11.852272 -11.852272 -44.505557 11.188029 -2.2578926 -142.44681 -11.852272 0 537500 -11.852524 -11.852524 -1.2422772 0.079698915 -2.0149066 -1.791624 -11.852524 0 537600 -11.852525 -11.852525 -0.98464775 -0.95327481 -2.0130107 0.012342263 -11.852525 0 537700 -11.852526 -11.852526 -0.50228845 -0.54634364 -0.44442768 -0.51609404 -11.852526 0 537800 -11.852526 -11.852526 0.34568134 0.37308257 0.1659557 0.49800574 -11.852526 0 537900 -11.852526 -11.852526 0.017652119 0.025629761 0.016562789 0.010763808 -11.852526 0 538000 -11.852526 -11.852526 0.0025799054 0.0016927696 0.0035628419 0.0024841045 -11.852526 0 538100 -11.852526 -11.852526 0.00023606735 0.00023262058 0.00055576515 -8.0183682e-05 -11.852526 0 538200 -11.852526 -11.852526 -5.7207907e-06 3.1919569e-05 -0.00013890229 8.9820348e-05 -11.852526 0 538300 -11.852526 -11.852526 6.9597737e-06 1.4351527e-05 7.3011088e-06 -7.733149e-07 -11.852526 0 538302 -11.852526 -11.852526 -2.1275954e-06 -2.6440217e-06 -2.2959589e-06 -1.4428057e-06 -11.852526 0 Loop time of 1.3922 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8522718003 -11.8525259505 -11.8525259505 Force two-norm initial, final = 0.0685516 1.87811e-09 Force max component initial, final = 0.0642414 1.192e-09 Final line search alpha, max atom move = 1 1.192e-09 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 83.84 Neigh | 0.011776 | 0.011776 | 0.011776 | 0.0 | 0.85 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 4.00 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.08 Other | | 0.1561 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 9 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 : 538302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538302 -11.857045 -11.857045 -54.312023 11.939114 -2.820121 -172.05506 -11.857045 0 538400 -11.857418 -11.857418 3.7688114 6.0342218 0.27901493 4.9931976 -11.857418 0 538500 -11.857422 -11.857422 -0.5890464 -1.3043611 0.6932855 -1.1560636 -11.857422 0 538600 -11.857422 -11.857422 -0.26701613 0.01632979 -0.43233827 -0.38503992 -11.857422 0 538700 -11.857422 -11.857422 0.017405855 0.012289548 -0.038235381 0.078163397 -11.857422 0 538800 -11.857422 -11.857422 0.0086737763 0.019540803 -0.010473069 0.016953595 -11.857422 0 538900 -11.857422 -11.857422 0.0037789854 0.025172072 -0.016202344 0.0023672284 -11.857422 0 539000 -11.857422 -11.857422 0.011530362 0.016736262 0.016149086 0.0017057385 -11.857422 0 539100 -11.857422 -11.857422 0.00024094895 0.00024000173 0.00023592034 0.00024692478 -11.857422 0 539200 -11.857422 -11.857422 -1.0837679e-06 -1.6788137e-06 -2.2631787e-06 6.906887e-07 -11.857422 0 539238 -11.857422 -11.857422 2.0388463e-08 -1.3597546e-07 1.877861e-07 9.3547558e-09 -11.857422 0 Loop time of 1.41174 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8570445228 -11.8574221777 -11.8574221777 Force two-norm initial, final = 0.0828046 1.93866e-10 Force max component initial, final = 0.0775695 8.46327e-11 Final line search alpha, max atom move = 0.5 4.23164e-11 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 84.19 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 1.01 Comm | 0.056152 | 0.056152 | 0.056152 | 0.0 | 3.98 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.08 Other | | 0.1514 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 13 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 : 539238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539238 -11.862789 -11.862789 -64.383797 11.183588 -2.8821204 -201.45286 -11.862789 0 539300 -11.863302 -11.863302 8.11735 3.6838231 13.003982 7.6642445 -11.863302 0 539400 -11.863315 -11.863315 1.082685 1.1548832 0.10355646 1.9896153 -11.863315 0 539500 -11.863315 -11.863315 -0.061493447 -0.24703787 0.13798927 -0.075431738 -11.863315 0 539600 -11.863315 -11.863315 -0.0091180618 -0.0086100143 -0.010685157 -0.0080590139 -11.863315 0 539692 -11.863315 -11.863315 -6.5582157e-05 6.155389e-05 -0.00012778369 -0.00013051667 -11.863315 0 Loop time of 0.7123 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8627887135 -11.8633148515 -11.8633148515 Force two-norm initial, final = 0.0968936 2.22917e-07 Force max component initial, final = 0.0907883 5.88201e-08 Final line search alpha, max atom move = 0.5 2.941e-08 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58969 | 0.58969 | 0.58969 | 0.0 | 82.79 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.64 Comm | 0.027669 | 0.027669 | 0.027669 | 0.0 | 3.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.07563 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 15 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 : 539692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539692 -11.869521 -11.869521 -73.629561 8.8942524 -2.0358304 -227.74711 -11.869521 0 539700 -11.869988 -11.869988 8.8304517 12.816914 23.694601 -10.02016 -11.869988 0 539800 -11.870211 -11.870211 -0.14936873 -0.45429631 -0.029814941 0.036005064 -11.870211 0 539900 -11.870211 -11.870211 -0.22492986 0.068069449 -0.10619789 -0.63666114 -11.870211 0 540000 -11.870211 -11.870211 -0.31465237 -0.39330783 -0.24944658 -0.3012027 -11.870211 0 540100 -11.870211 -11.870211 0.02125224 -0.00063725708 -0.012428915 0.076822892 -11.870211 0 540200 -11.870211 -11.870211 -0.0050413571 0.015245421 0.0087994743 -0.039168967 -11.870211 0 540300 -11.870211 -11.870211 -0.00010787108 -0.0098778087 -0.0024778199 0.012032015 -11.870211 0 540398 -11.870211 -11.870211 1.373106e-06 -8.0068107e-05 4.6237155e-05 3.795027e-05 -11.870211 0 Loop time of 1.12411 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8695214647 -11.8702114289 -11.8702114289 Force two-norm initial, final = 0.109561 6.57963e-07 Force max component initial, final = 0.102592 1.40109e-07 Final line search alpha, max atom move = 0.5 7.00545e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9295 | 0.9295 | 0.9295 | 0.0 | 82.69 Neigh | 0.023261 | 0.023261 | 0.023261 | 0.0 | 2.07 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 4.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.08 Other | | 0.1237 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 21 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 : 540398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540398 -11.877215 -11.877215 -81.138139 6.7663721 -0.49136811 -249.68942 -11.877215 0 540400 -11.877274 -11.877274 -62.373372 -99.112853 -96.783734 8.7764709 -11.877274 0 540500 -11.878065 -11.878065 -1.6916083 -1.5498282 -0.85012834 -2.6748683 -11.878065 0 540600 -11.878066 -11.878066 0.10383488 0.22630506 -0.11036596 0.19556554 -11.878066 0 540700 -11.878066 -11.878066 -0.066386807 -0.064129899 -0.061782944 -0.07324758 -11.878066 0 540800 -11.878066 -11.878066 -0.0058825291 -0.0057093051 -0.0018544354 -0.010083847 -11.878066 0 540900 -11.878066 -11.878066 0.0025646458 0.00089001172 -0.00090218236 0.007706108 -11.878066 0 541000 -11.878066 -11.878066 -0.00036115921 0.0017559822 0.0004028883 -0.0032423481 -11.878066 0 541078 -11.878066 -11.878066 0.0013280303 0.0048466238 0.0015306687 -0.0023932017 -11.878066 0 Loop time of 1.09847 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8772145229 -11.8780657017 -11.8780657017 Force two-norm initial, final = 0.120225 2.92298e-06 Force max component initial, final = 0.112418 2.1807e-06 Final line search alpha, max atom move = 1 2.1807e-06 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91373 | 0.91373 | 0.91373 | 0.0 | 83.18 Neigh | 0.020257 | 0.020257 | 0.020257 | 0.0 | 1.84 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 3.89 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.1207 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 18 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 : 541078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541078 -11.885713 -11.885713 -88.128655 1.3228942 1.4245378 -267.1334 -11.885713 0 541100 -11.886596 -11.886596 -6.6864294 -8.2756431 -6.6063088 -5.1773364 -11.886596 0 541200 -11.886694 -11.886694 -0.36458388 -2.5272935 -0.85657266 2.2901145 -11.886694 0 541300 -11.886695 -11.886695 1.1149141 1.4330335 1.4169406 0.49476822 -11.886695 0 541400 -11.886695 -11.886695 0.007346296 -0.055303202 -0.17153163 0.24887372 -11.886695 0 541500 -11.886695 -11.886695 0.041991766 0.0035653677 0.060420861 0.06198907 -11.886695 0 541600 -11.886695 -11.886695 -0.00016287893 0.0010334298 0.0041358825 -0.0056579491 -11.886695 0 541700 -11.886695 -11.886695 -0.0030485074 0.0016272936 -0.0042102139 -0.006562602 -11.886695 0 541800 -11.886695 -11.886695 0.00079756825 0.0028349377 0.0030896735 -0.0035319065 -11.886695 0 541879 -11.886695 -11.886695 -1.2217573e-05 -3.7309719e-05 -4.223004e-05 4.2887039e-05 -11.886695 0 Loop time of 1.33651 on 1 procs for 801 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 = -11.885713247 -11.8866949332 -11.8866949332 Force two-norm initial, final = 0.128626 4.80195e-08 Force max component initial, final = 0.120206 1.92996e-08 Final line search alpha, max atom move = 1 1.92996e-08 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 83.27 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.38 Comm | 0.053939 | 0.053939 | 0.053939 | 0.0 | 4.04 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.08 Other | | 0.1498 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 14 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 : 541879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541879 -11.894674 -11.894674 -91.006412 -7.6468997 3.6660933 -269.03843 -11.894674 0 541900 -11.895597 -11.895597 -6.0007479 -7.6322954 -2.9000759 -7.4698723 -11.895597 0 542000 -11.8957 -11.8957 -0.55810626 -0.060891948 -0.70845078 -0.90497606 -11.8957 0 542100 -11.8957 -11.8957 0.016394322 -0.052099035 0.037476523 0.063805479 -11.8957 0 542200 -11.8957 -11.8957 0.00062413144 -0.0079412667 0.010409362 -0.00059570068 -11.8957 0 542234 -11.8957 -11.8957 -4.1160575e-07 3.0868226e-05 4.8440697e-06 -3.6947113e-05 -11.8957 0 Loop time of 0.582068 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8946744308 -11.8957003318 -11.8957003318 Force two-norm initial, final = 0.12989 1.22204e-07 Force max component initial, final = 0.120993 2.4559e-08 Final line search alpha, max atom move = 0.5 1.22795e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47272 | 0.47272 | 0.47272 | 0.0 | 81.21 Neigh | 0.022485 | 0.022485 | 0.022485 | 0.0 | 3.86 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 4.12 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.08 Other | | 0.0623 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 15 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 : 542234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542234 -11.903467 -11.903467 -88.621099 -19.241879 8.6372553 -255.25867 -11.903467 0 542300 -11.904394 -11.904394 2.2122572 2.7551656 -5.7040766 9.5856825 -11.904394 0 542400 -11.904398 -11.904398 -0.091470521 -0.40057987 -0.23333863 0.35950694 -11.904398 0 542500 -11.904399 -11.904399 -0.014259995 0.0064306109 -0.012838266 -0.036372331 -11.904399 0 542600 -11.904399 -11.904399 -0.0021299786 -0.002088452 -0.0020516391 -0.0022498447 -11.904399 0 542700 -11.904399 -11.904399 0.0007052158 0.00042144648 0.00021153508 0.0014826658 -11.904399 0 542782 -11.904399 -11.904399 2.3486795e-05 -0.0003407027 0.00095728568 -0.0005461226 -11.904399 0 Loop time of 1.01778 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9034673831 -11.9043985036 -11.9043985036 Force two-norm initial, final = 0.123685 5.471e-07 Force max component initial, final = 0.11473 4.30044e-07 Final line search alpha, max atom move = 1 4.30044e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85179 | 0.85179 | 0.85179 | 0.0 | 83.69 Neigh | 0.016004 | 0.016004 | 0.016004 | 0.0 | 1.57 Comm | 0.039672 | 0.039672 | 0.039672 | 0.0 | 3.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.1095 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 13 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 : 542782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542782 -11.911136 -11.911136 -75.429021 -30.658898 18.317686 -213.94585 -11.911136 0 542800 -11.911709 -11.911709 -56.308632 -77.047827 -58.507881 -33.370189 -11.911709 0 542900 -11.911793 -11.911793 -1.8676863 -2.8478155 -1.9405921 -0.8146514 -11.911793 0 543000 -11.911794 -11.911794 -0.40051487 -0.11542106 -0.14456913 -0.94155443 -11.911794 0 543100 -11.911794 -11.911794 -0.23482986 -0.11606467 -0.19425495 -0.39416995 -11.911794 0 543200 -11.911794 -11.911794 -0.0037396771 -0.0082078175 0.0067898989 -0.0098011127 -11.911794 0 543300 -11.911794 -11.911794 -0.0005304029 -0.00050921489 -0.00042399752 -0.00065799629 -11.911794 0 543319 -11.911794 -11.911794 0.00089301403 0.0013648739 -0.00024509143 0.0015592596 -11.911794 0 Loop time of 0.768486 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 = -11.911135929 -11.9117935778 -11.9117935778 Force two-norm initial, final = 0.10482 9.77179e-07 Force max component initial, final = 0.0961103 7.00529e-07 Final line search alpha, max atom move = 1 7.00529e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64713 | 0.64713 | 0.64713 | 0.0 | 84.21 Neigh | 0.0096505 | 0.0096505 | 0.0096505 | 0.0 | 1.26 Comm | 0.030987 | 0.030987 | 0.030987 | 0.0 | 4.03 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.07989 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 9 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 : 543319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543319 -11.916474 -11.916474 -52.107809 -41.872996 30.237809 -144.68824 -11.916474 0 543400 -11.91677 -11.91677 -0.079199412 -0.24084559 0.44978938 -0.44654203 -11.91677 0 543500 -11.916771 -11.916771 0.1861955 -0.08207613 0.33676216 0.30390046 -11.916771 0 543600 -11.916771 -11.916771 0.12640717 0.13076516 0.18259701 0.065859336 -11.916771 0 543700 -11.916771 -11.916771 0.0043785343 0.0054177888 0.0032514239 0.0044663901 -11.916771 0 543800 -11.916771 -11.916771 -3.640074e-06 -0.00016445447 -8.8750952e-05 0.0002422852 -11.916771 0 543900 -11.916771 -11.916771 -4.7400942e-05 -6.6823194e-05 6.3754904e-06 -8.1755124e-05 -11.916771 0 544000 -11.916771 -11.916771 1.5686314e-06 2.0279792e-06 1.5640029e-06 1.1139121e-06 -11.916771 0 544100 -11.916771 -11.916771 2.0396325e-07 4.3791202e-07 2.0816132e-08 1.5316162e-07 -11.916771 0 544199 -11.916771 -11.916771 1.6588388e-09 4.6436439e-09 1.7604484e-09 -1.4275759e-09 -11.916771 0 Loop time of 1.35594 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 = -11.9164744483 -11.9167714235 -11.9167714235 Force two-norm initial, final = 0.0738944 2.38838e-12 Force max component initial, final = 0.0649703 2.08468e-12 Final line search alpha, max atom move = 1 2.08468e-12 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 84.83 Neigh | 0.0074754 | 0.0074754 | 0.0074754 | 0.0 | 0.55 Comm | 0.052807 | 0.052807 | 0.052807 | 0.0 | 3.89 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.08 Other | | 0.1441 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 6 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 : 544199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544199 -11.918584 -11.918584 -20.758499 -51.454451 43.530592 -54.351638 -11.918584 0 544200 -11.918589 -11.918589 18.121929 8.3738101 27.452381 18.539595 -11.918589 0 544300 -11.918627 -11.918627 -0.49467878 -1.7643688 0.30647216 -0.026139659 -11.918627 0 544400 -11.918627 -11.918627 -0.21448823 -0.4743827 0.027110182 -0.19619219 -11.918627 0 544500 -11.918627 -11.918627 -0.025552537 0.062819129 -0.015031528 -0.12444521 -11.918627 0 544600 -11.918627 -11.918627 -0.013907951 -0.014809116 -0.0084969604 -0.018417775 -11.918627 0 544700 -11.918627 -11.918627 -0.00029674007 -0.00056176105 0.00010928058 -0.00043773973 -11.918627 0 544782 -11.918627 -11.918627 8.1242675e-06 4.6550109e-05 -6.3082637e-05 4.090533e-05 -11.918627 0 Loop time of 0.820428 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 = -11.9185836409 -11.9186269756 -11.9186269756 Force two-norm initial, final = 0.0401324 4.01426e-08 Force max component initial, final = 0.0243991 2.83107e-08 Final line search alpha, max atom move = 1 2.83107e-08 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70105 | 0.70105 | 0.70105 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032271 | 0.032271 | 0.032271 | 0.0 | 3.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.08631 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 544782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544782 -11.917437 -11.917437 11.051696 -55.881272 53.277033 35.759326 -11.917437 0 544800 -11.917458 -11.917458 3.1447053 0.52712014 4.2802066 4.6267892 -11.917458 0 544900 -11.91746 -11.91746 0.39505737 0.33372628 0.46834591 0.3830999 -11.91746 0 545000 -11.917461 -11.917461 0.029234791 -0.026717059 0.046115437 0.068305996 -11.917461 0 545100 -11.917461 -11.917461 -0.0010112171 0.00019991663 -0.003801396 0.00056782815 -11.917461 0 545137 -11.917461 -11.917461 -3.4327223e-07 3.6494305e-05 -3.3861714e-06 -3.413795e-05 -11.917461 0 Loop time of 0.512556 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 = -11.9174372502 -11.9174605089 -11.9174605089 Force two-norm initial, final = 0.0388297 1.17131e-07 Force max component initial, final = 0.0250831 3.41991e-08 Final line search alpha, max atom move = 0.5 1.70995e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4415 | 0.4415 | 0.4415 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.66 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.06 Other | | 0.0519 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 545137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545137 -11.913915 -11.913915 38.289254 -52.554869 57.56193 109.8607 -11.913915 0 545200 -11.914069 -11.914069 -0.18457598 -1.9806133 -1.2298717 2.656757 -11.914069 0 545300 -11.914071 -11.914071 -0.035667337 0.15757037 -0.10722961 -0.15734277 -11.914071 0 545400 -11.914071 -11.914071 0.039715642 -0.068690993 0.11252603 0.075311886 -11.914071 0 545500 -11.914071 -11.914071 7.3935316e-06 8.5659666e-05 0.002722791 -0.00278627 -11.914071 0 545510 -11.914071 -11.914071 -1.9715061e-05 -1.1999961e-05 -3.7899693e-05 -9.2455283e-06 -11.914071 0 Loop time of 0.530319 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9139152079 -11.9140706222 -11.9140706222 Force two-norm initial, final = 0.0637765 7.2147e-07 Force max component initial, final = 0.0493153 1.64354e-07 Final line search alpha, max atom move = 0.5 8.21768e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45297 | 0.45297 | 0.45297 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 3.96 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.05579 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545510 -11.909233 -11.909233 53.823406 -46.851633 55.936826 152.38503 -11.909233 0 545600 -11.909509 -11.909509 -2.7816121 -4.1919158 -4.8438455 0.6909252 -11.909509 0 545700 -11.909511 -11.909511 -0.013840335 0.22370372 -0.20820255 -0.057022175 -11.909511 0 545800 -11.909511 -11.909511 -0.1032912 -0.095750082 0.046256461 -0.26037997 -11.909511 0 545900 -11.909511 -11.909511 -0.00031907572 0.0026388086 0.017773028 -0.021369064 -11.909511 0 546000 -11.909511 -11.909511 0.0023188991 0.0015909961 0.0045565847 0.00080911653 -11.909511 0 546100 -11.909511 -11.909511 2.2428323e-05 2.3386807e-05 1.4993051e-05 2.8905111e-05 -11.909511 0 546200 -11.909511 -11.909511 4.1462766e-07 4.151295e-07 5.709716e-08 7.7165633e-07 -11.909511 0 546300 -11.909511 -11.909511 3.1527892e-09 1.393849e-09 5.7380347e-08 -4.9315829e-08 -11.909511 0 546329 -11.909511 -11.909511 1.5424307e-09 2.5945955e-09 -1.8752803e-08 2.0785499e-08 -11.909511 0 Loop time of 1.23989 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092326879 -11.9095112978 -11.9095112978 Force two-norm initial, final = 0.0807252 1.3475e-11 Force max component initial, final = 0.0684165 9.33148e-12 Final line search alpha, max atom move = 1 9.33148e-12 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049889 | 0.049889 | 0.049889 | 0.0 | 4.02 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.09 Other | | 0.1347 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546329 -11.90436 -11.90436 57.720452 -40.295311 50.949923 162.50674 -11.90436 0 546400 -11.90467 -11.90467 1.5573609 0.39824853 1.2272637 3.0465706 -11.90467 0 546500 -11.904673 -11.904673 1.3020975 1.202999 0.72539309 1.9779004 -11.904673 0 546600 -11.904674 -11.904674 -0.10370079 0.20586625 0.7016293 -1.2185979 -11.904674 0 546700 -11.904674 -11.904674 -0.1826529 -0.22146096 -0.17590617 -0.15059157 -11.904674 0 546790 -11.904674 -11.904674 0.0015906737 0.0016177155 -0.0041719831 0.0073262888 -11.904674 0 Loop time of 0.703612 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9043600278 -11.9046736113 -11.9046736113 Force two-norm initial, final = 0.0839359 4.24127e-06 Force max component initial, final = 0.0729798 3.28996e-06 Final line search alpha, max atom move = 1 3.28996e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59401 | 0.59401 | 0.59401 | 0.0 | 84.42 Neigh | 0.0063179 | 0.0063179 | 0.0063179 | 0.0 | 0.90 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 4.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.0735 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 6 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 : 546790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546790 -11.899887 -11.899887 53.855447 -33.582729 43.10594 152.04313 -11.899887 0 546800 -11.900108 -11.900108 -5.9335123 -5.4952647 -7.9225717 -4.3827005 -11.900108 0 546900 -11.90016 -11.90016 1.5023453 2.6729489 0.72745515 1.1066319 -11.90016 0 547000 -11.90016 -11.90016 -0.21863457 -0.031166176 -0.29431152 -0.330426 -11.90016 0 547100 -11.90016 -11.90016 0.0092933557 0.028010644 0.0056664378 -0.0057970144 -11.90016 0 547200 -11.90016 -11.90016 -0.00027806647 -0.00039148374 -0.00076296731 0.00032025164 -11.90016 0 547295 -11.90016 -11.90016 -7.7924694e-05 -6.1195087e-05 -6.161901e-05 -0.00011095999 -11.90016 0 Loop time of 0.757517 on 1 procs for 505 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 = -11.8998870025 -11.9001602741 -11.9001602741 Force two-norm initial, final = 0.0776055 8.50244e-08 Force max component initial, final = 0.0683004 4.9843e-08 Final line search alpha, max atom move = 1 4.9843e-08 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63829 | 0.63829 | 0.63829 | 0.0 | 84.26 Neigh | 0.0043731 | 0.0043731 | 0.0043731 | 0.0 | 0.58 Comm | 0.02934 | 0.02934 | 0.02934 | 0.0 | 3.87 Output | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 0.47 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.08135 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 4 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 : 547295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547295 -11.896123 -11.896123 45.670814 -26.790306 34.177238 129.62551 -11.896123 0 547300 -11.896255 -11.896255 -71.347174 -89.997212 -40.918124 -83.126185 -11.896255 0 547400 -11.896322 -11.896322 0.10307736 -0.46616807 0.60741636 0.16798379 -11.896322 0 547500 -11.896322 -11.896322 0.05012132 -0.089948436 0.27263208 -0.032319682 -11.896322 0 547600 -11.896322 -11.896322 0.034386747 0.061001651 -0.037391512 0.079550103 -11.896322 0 547700 -11.896322 -11.896322 0.0082740398 0.0073752732 0.0058094822 0.011637364 -11.896322 0 547800 -11.896322 -11.896322 -0.0020033624 -0.0010532523 -0.00050179722 -0.0044550377 -11.896322 0 547900 -11.896322 -11.896322 7.4204298e-05 -4.1321513e-05 5.2161469e-05 0.00021177294 -11.896322 0 548000 -11.896322 -11.896322 -1.16018e-09 2.0569221e-07 -3.0804993e-07 9.8877176e-08 -11.896322 0 548094 -11.896322 -11.896322 -2.2008202e-07 -3.28329e-07 -8.9087475e-08 -2.4282959e-07 -11.896322 0 Loop time of 1.31983 on 1 procs for 799 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 = -11.8961234946 -11.8963217295 -11.8963217295 Force two-norm initial, final = 0.0656797 2.20526e-10 Force max component initial, final = 0.0582458 1.47576e-10 Final line search alpha, max atom move = 1 1.47576e-10 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052858 | 0.052858 | 0.052858 | 0.0 | 4.00 Output | 0.0046434 | 0.0046434 | 0.0046434 | 0.0 | 0.35 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.11 Other | | 0.1514 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548094 -11.893241 -11.893241 36.687842 -17.761537 26.324488 101.50057 -11.893241 0 548100 -11.893324 -11.893324 -0.69575863 -8.7658371 11.984044 -5.3054827 -11.893324 0 548200 -11.893362 -11.893362 0.12388257 0.11274723 0.14159556 0.11730491 -11.893362 0 548300 -11.893362 -11.893362 -0.016978396 0.0043221924 -0.14483313 0.089575752 -11.893362 0 548400 -11.893362 -11.893362 -0.00263148 0.002370587 -0.0029895857 -0.0072754411 -11.893362 0 548453 -11.893362 -11.893362 5.8004167e-06 0.00015689406 0.00013866828 -0.00027816108 -11.893362 0 Loop time of 0.699409 on 1 procs for 359 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932414359 -11.8933616076 -11.8933616076 Force two-norm initial, final = 0.0510344 5.94229e-07 Force max component initial, final = 0.045619 1.25016e-07 Final line search alpha, max atom move = 0.5 6.25081e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58704 | 0.58704 | 0.58704 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02971 | 0.02971 | 0.02971 | 0.0 | 4.25 Output | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.19 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.08067 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 548453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548453 -11.891318 -11.891318 22.887906 -14.168848 16.130097 66.702468 -11.891318 0 548500 -11.891368 -11.891368 -2.191251 -2.4742388 -1.1642977 -2.9352165 -11.891368 0 548600 -11.891371 -11.891371 -0.50160206 -0.99172166 0.16701802 -0.68010254 -11.891371 0 548700 -11.891372 -11.891372 -0.28243153 -0.14289253 0.071808173 -0.77621024 -11.891372 0 548800 -11.891372 -11.891372 -0.071030585 -0.18250085 0.045897068 -0.076487977 -11.891372 0 548900 -11.891372 -11.891372 -0.0069442488 -0.015295348 0.0001808279 -0.0057182263 -11.891372 0 548936 -11.891372 -11.891372 -0.00042428707 -6.0224141e-05 -0.0019993289 0.00078669188 -11.891372 0 Loop time of 0.810208 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8913183387 -11.8913718959 -11.8913718959 Force two-norm initial, final = 0.0336637 1.39263e-06 Force max component initial, final = 0.0299849 8.98862e-07 Final line search alpha, max atom move = 1 8.98862e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.684 | 0.684 | 0.684 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032601 | 0.032601 | 0.032601 | 0.0 | 4.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.09279 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 548936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548936 -11.890388 -11.890388 11.67669 -5.8051675 7.8933535 32.941885 -11.890388 0 549000 -11.890402 -11.890402 0.010831247 -0.010379676 -0.025375834 0.068249252 -11.890402 0 549100 -11.890402 -11.890402 0.002804216 0.033445034 -0.005476183 -0.019556202 -11.890402 0 549200 -11.890402 -11.890402 -7.4122183e-05 -0.00046749507 6.845456e-05 0.00017667396 -11.890402 0 549300 -11.890402 -11.890402 -9.6484469e-06 -9.8733942e-06 -9.63673e-06 -9.4352164e-06 -11.890402 0 549306 -11.890402 -11.890402 -1.9510752e-07 -3.6121792e-07 2.4584085e-07 -4.6994549e-07 -11.890402 0 Loop time of 0.848292 on 1 procs for 370 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8903884654 -11.8904015729 -11.8904015729 Force two-norm initial, final = 0.016506 2.17118e-09 Force max component initial, final = 0.0148103 5.60211e-10 Final line search alpha, max atom move = 0.5 2.80105e-10 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6665 | 0.6665 | 0.6665 | 0.0 | 78.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 4.78 Output | 0.0083542 | 0.0083542 | 0.0083542 | 0.0 | 0.98 Modify | 0.0030272 | 0.0030272 | 0.0030272 | 0.0 | 0.36 Other | | 0.1298 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549306 -11.890457 -11.890457 -0.54426483 0.28760182 -0.33424634 -1.58615 -11.890457 0 549400 -11.890457 -11.890457 -0.0006952072 -0.0025329403 -0.0013384288 0.0017857475 -11.890457 0 549500 -11.890457 -11.890457 -1.7575524e-06 -1.1677996e-05 7.0445556e-06 -6.3921714e-07 -11.890457 0 549590 -11.890457 -11.890457 2.8201956e-10 -1.0932377e-09 6.8814099e-10 1.2511554e-09 -11.890457 0 Loop time of 0.490879 on 1 procs for 284 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 = -11.8904571361 -11.8904571637 -11.8904571637 Force two-norm initial, final = 0.000783035 1.73198e-12 Force max component initial, final = 0.000713161 5.62542e-13 Final line search alpha, max atom move = 1 5.62542e-13 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41295 | 0.41295 | 0.41295 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 4.14 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.05698 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549590 -11.891529 -11.891529 -12.27197 6.7570101 -7.9292159 -35.643704 -11.891529 0 549600 -11.891542 -11.891542 -1.9949954 0.29245013 -2.9401132 -3.337323 -11.891542 0 549700 -11.891544 -11.891544 0.097844445 0.32072738 -0.21619441 0.18900036 -11.891544 0 549800 -11.891544 -11.891544 -0.039667529 0.023222734 -0.064454354 -0.077770968 -11.891544 0 549900 -11.891544 -11.891544 -0.026680371 0.0090728005 -0.060511151 -0.028602761 -11.891544 0 549971 -11.891544 -11.891544 -6.8425009e-05 8.7124512e-06 -0.00014131905 -7.2668427e-05 -11.891544 0 Loop time of 0.52945 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8915289734 -11.8915443654 -11.8915443654 Force two-norm initial, final = 0.0177919 7.18296e-07 Force max component initial, final = 0.016026 1.92561e-07 Final line search alpha, max atom move = 0.5 9.62806e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021294 | 0.021294 | 0.021294 | 0.0 | 4.02 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.05628 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549971 -11.893595 -11.893595 -23.24877 13.457195 -16.393461 -66.810042 -11.893595 0 550000 -11.893646 -11.893646 -4.6540354 -6.1830815 -9.8406017 2.0615771 -11.893646 0 550100 -11.893651 -11.893651 -0.74730112 -1.6229737 -0.26854735 -0.35038234 -11.893651 0 550200 -11.893651 -11.893651 0.29023613 0.35207771 0.44281652 0.075814153 -11.893651 0 550300 -11.893651 -11.893651 0.069273461 0.12047639 0.039080074 0.048263917 -11.893651 0 550400 -11.893651 -11.893651 -1.4682047e-05 4.2457837e-05 -0.00010256582 1.606184e-05 -11.893651 0 550410 -11.893651 -11.893651 2.4828879e-06 -3.8761466e-05 4.394418e-05 2.2659493e-06 -11.893651 0 Loop time of 1.12183 on 1 procs for 439 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8935945222 -11.8936512019 -11.8936512019 Force two-norm initial, final = 0.0336374 6.85594e-08 Force max component initial, final = 0.0300368 1.97543e-08 Final line search alpha, max atom move = 0.5 9.87717e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69645 | 0.69645 | 0.69645 | 0.0 | 62.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 9.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.028265 | 0.028265 | 0.028265 | 0.0 | 2.52 Other | | 0.2954 | | | 26.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550410 -11.896604 -11.896604 -33.702073 18.625399 -23.850488 -95.88113 -11.896604 0 550500 -11.896723 -11.896723 -0.048588207 -0.51732107 -0.38169345 0.7532499 -11.896723 0 550600 -11.896723 -11.896723 -0.090753002 -0.09212668 0.059299666 -0.23943199 -11.896723 0 550700 -11.896723 -11.896723 0.0004136032 0.00031335052 0.0010687227 -0.0001412636 -11.896723 0 550765 -11.896723 -11.896723 -1.2319058e-08 2.7932738e-07 -4.9287701e-07 1.7659245e-07 -11.896723 0 Loop time of 0.499816 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8966037989 -11.8967230633 -11.8967230633 Force two-norm initial, final = 0.0482734 4.1312e-09 Force max component initial, final = 0.043101 8.7865e-10 Final line search alpha, max atom move = 0.5 4.39325e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42559 | 0.42559 | 0.42559 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 4.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.0536 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550765 -11.900459 -11.900459 -42.423989 24.699549 -31.425525 -120.54599 -11.900459 0 550800 -11.900639 -11.900639 -1.3695986 8.3269101 -11.984328 -0.45137844 -11.900639 0 550900 -11.900651 -11.900651 -0.32909964 -0.37212256 -0.71317555 0.097999199 -11.900651 0 551000 -11.900651 -11.900651 0.096416379 -0.14489414 0.04007197 0.39407131 -11.900651 0 551100 -11.900651 -11.900651 0.039862838 -0.0020770862 0.056165073 0.065500526 -11.900651 0 551200 -11.900651 -11.900651 0.00023733373 7.8227635e-05 0.00050730196 0.00012647159 -11.900651 0 551300 -11.900651 -11.900651 3.9270357e-06 2.2852615e-06 7.6659126e-06 1.829933e-06 -11.900651 0 551400 -11.900651 -11.900651 1.8514076e-08 5.5634513e-09 2.9691157e-08 2.0287618e-08 -11.900651 0 551440 -11.900651 -11.900651 7.7322955e-10 9.7279642e-10 6.3035349e-10 7.1653873e-10 -11.900651 0 Loop time of 1.15544 on 1 procs for 675 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 = -11.9004587133 -11.9006514049 -11.9006514049 Force two-norm initial, final = 0.060975 8.15898e-13 Force max component initial, final = 0.0541781 4.37076e-13 Final line search alpha, max atom move = 1 4.37076e-13 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96788 | 0.96788 | 0.96788 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057399 | 0.057399 | 0.057399 | 0.0 | 4.97 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.14 Other | | 0.1284 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551440 -11.904978 -11.904978 -49.569113 29.640134 -39.20246 -139.14501 -11.904978 0 551500 -11.905234 -11.905234 -2.7639276 -3.3471076 3.5904877 -8.5351629 -11.905234 0 551600 -11.905238 -11.905238 -0.084697314 0.042449391 -0.058911118 -0.23763021 -11.905238 0 551700 -11.905238 -11.905238 0.010458983 0.022415744 -0.019120402 0.028081606 -11.905238 0 551800 -11.905238 -11.905238 -0.0008248513 -0.0011947072 -0.00042728641 -0.00085256024 -11.905238 0 551900 -11.905238 -11.905238 6.0801792e-05 7.3259174e-07 0.00010089626 8.0776526e-05 -11.905238 0 552000 -11.905238 -11.905238 1.0948415e-06 7.7769282e-07 1.9596779e-06 5.4715386e-07 -11.905238 0 552100 -11.905238 -11.905238 2.7773204e-08 -3.0681054e-08 1.048204e-07 9.1802634e-09 -11.905238 0 552147 -11.905238 -11.905238 -1.8639385e-09 -2.2896021e-09 -1.8049012e-09 -1.4973122e-09 -11.905238 0 Loop time of 0.953371 on 1 procs for 707 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9049778198 -11.9052380636 -11.9052380636 Force two-norm initial, final = 0.0707888 3.12181e-12 Force max component initial, final = 0.0625222 1.02839e-12 Final line search alpha, max atom move = 0.5 5.14196e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80977 | 0.80977 | 0.80977 | 0.0 | 84.94 Neigh | 0.0093327 | 0.0093327 | 0.0093327 | 0.0 | 0.98 Comm | 0.036476 | 0.036476 | 0.036476 | 0.0 | 3.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.09701 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 8 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 : 552147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552147 -11.909818 -11.909818 -51.010247 37.052779 -45.37444 -144.70908 -11.909818 0 552200 -11.910099 -11.910099 5.636023 8.7744509 2.2838119 5.8498063 -11.910099 0 552300 -11.910106 -11.910106 1.3927667 2.211891 0.5004538 1.4659553 -11.910106 0 552400 -11.910107 -11.910107 -0.28642571 0.20117081 -0.76119534 -0.29925261 -11.910107 0 552500 -11.910107 -11.910107 -0.025197765 -0.40207967 0.23825012 0.088236253 -11.910107 0 552600 -11.910107 -11.910107 0.039840501 -0.0065963735 0.075645501 0.050472374 -11.910107 0 552700 -11.910107 -11.910107 0.00094756005 0.0014870108 0.00077909568 0.00057657363 -11.910107 0 552800 -11.910107 -11.910107 0.00019833151 0.00060748503 3.3677419e-05 -4.61679e-05 -11.910107 0 552900 -11.910107 -11.910107 -0.00011211405 -8.5504225e-05 -9.4970767e-05 -0.00015586715 -11.910107 0 552980 -11.910107 -11.910107 9.1533164e-09 -6.5127297e-09 4.0159643e-08 -6.1869641e-09 -11.910107 0 Loop time of 1.20954 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9098176297 -11.9101066363 -11.9101066363 Force two-norm initial, final = 0.0748385 5.79361e-11 Force max component initial, final = 0.065004 1.80365e-11 Final line search alpha, max atom move = 0.5 9.01824e-12 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 84.45 Neigh | 0.0092528 | 0.0092528 | 0.0092528 | 0.0 | 0.76 Comm | 0.047346 | 0.047346 | 0.047346 | 0.0 | 3.91 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1304 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 9 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 : 552980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552980 -11.914371 -11.914371 -47.791149 42.796059 -50.562747 -135.60676 -11.914371 0 553000 -11.9146 -11.9146 -23.401117 -43.185627 -22.205158 -4.8125669 -11.9146 0 553100 -11.914623 -11.914623 -0.03040007 -0.64290269 0.91422024 -0.36251776 -11.914623 0 553200 -11.914623 -11.914623 -0.012540435 -0.49575571 0.30987943 0.14825498 -11.914623 0 553300 -11.914623 -11.914623 0.030103513 0.077834119 -0.046155381 0.0586318 -11.914623 0 553400 -11.914623 -11.914623 0.0067944932 0.017728447 0.0032961166 -0.00064108393 -11.914623 0 553500 -11.914623 -11.914623 0.00033448458 -0.0077407316 0.0080807241 0.00066346125 -11.914623 0 553600 -11.914623 -11.914623 -0.00018162476 0.00029203592 -0.00077496631 -6.1943892e-05 -11.914623 0 553615 -11.914623 -11.914623 -0.00010166242 -0.00042944006 0.00014988177 -2.5428982e-05 -11.914623 0 Loop time of 0.871264 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 = -11.9143706481 -11.9146228417 -11.9146228417 Force two-norm initial, final = 0.0720147 2.39791e-07 Force max component initial, final = 0.0608981 1.92766e-07 Final line search alpha, max atom move = 1 1.92766e-07 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73877 | 0.73877 | 0.73877 | 0.0 | 84.79 Neigh | 0.0066028 | 0.0066028 | 0.0066028 | 0.0 | 0.76 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 3.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.09148 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 6 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 : 553615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553615 -11.91774 -11.91774 -33.762161 48.729266 -52.810163 -97.205585 -11.91774 0 553700 -11.917875 -11.917875 0.39949166 -1.9600854 2.1652603 0.99330014 -11.917875 0 553800 -11.917875 -11.917875 0.013840445 0.015037852 0.093324543 -0.06684106 -11.917875 0 553900 -11.917875 -11.917875 0.0021095202 0.0049956322 0.0053960417 -0.0040631133 -11.917875 0 553970 -11.917875 -11.917875 -1.0713606e-06 9.2784347e-07 -1.9985681e-05 1.5843755e-05 -11.917875 0 Loop time of 0.474791 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9177399517 -11.9178750249 -11.9178750249 Force two-norm initial, final = 0.0571308 4.98911e-08 Force max component initial, final = 0.0436418 9.25655e-09 Final line search alpha, max atom move = 0.5 4.62827e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40533 | 0.40533 | 0.40533 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.06 Other | | 0.0507 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553970 -11.918795 -11.918795 -8.5581109 52.917947 -50.811 -27.78128 -11.918795 0 554000 -11.91881 -11.91881 0.04888699 0.9061982 -0.14034261 -0.61919461 -11.91881 0 554100 -11.918811 -11.918811 -0.14258913 0.10623375 0.15709708 -0.69109823 -11.918811 0 554200 -11.918811 -11.918811 -0.035612428 -0.018301321 -0.052621578 -0.035914386 -11.918811 0 554300 -11.918811 -11.918811 -0.004557268 -0.0092361401 -0.0014029466 -0.0030327174 -11.918811 0 554325 -11.918811 -11.918811 -6.4193198e-06 -0.00018398084 6.2761486e-05 0.0001019614 -11.918811 0 Loop time of 0.493287 on 1 procs for 355 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9187947397 -11.9188110995 -11.9188110995 Force two-norm initial, final = 0.0356395 7.46305e-07 Force max component initial, final = 0.0237541 1.37175e-07 Final line search alpha, max atom move = 0.5 6.85877e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.421 | 0.421 | 0.421 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.88 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.07 Other | | 0.0527 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554325 -11.916605 -11.916605 24.657769 52.69544 -44.132167 65.410033 -11.916605 0 554400 -11.916663 -11.916663 0.41271563 -0.22930918 -0.87171176 2.3391678 -11.916663 0 554500 -11.916663 -11.916663 0.056132212 0.1027425 0.043031539 0.022622597 -11.916663 0 554600 -11.916663 -11.916663 0.0039950901 0.0046936188 0.0049456053 0.0023460462 -11.916663 0 554673 -11.916663 -11.916663 -0.0094238792 -0.01003211 -0.003108427 -0.0151311 -11.916663 0 Loop time of 0.475163 on 1 procs for 348 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9166049634 -11.9166630011 -11.9166630011 Force two-norm initial, final = 0.044273 8.33343e-06 Force max component initial, final = 0.0293603 6.79165e-06 Final line search alpha, max atom move = 1 6.79165e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40521 | 0.40521 | 0.40521 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 3.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.07 Other | | 0.05082 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554673 -11.911054 -11.911054 61.601178 47.122682 -33.298554 170.97941 -11.911054 0 554700 -11.911387 -11.911387 -10.05483 -25.130982 13.553552 -18.587059 -11.911387 0 554800 -11.911409 -11.911409 -1.4259391 -1.5551888 -1.6118924 -1.110736 -11.911409 0 554900 -11.91141 -11.91141 -0.48746311 -0.089848775 -0.44440453 -0.92813603 -11.91141 0 555000 -11.91141 -11.91141 -0.14875253 -0.10445313 -0.34660177 0.0047973077 -11.91141 0 555100 -11.91141 -11.91141 -0.00076162647 0.015450767 -0.0099188946 -0.0078167515 -11.91141 0 555200 -11.91141 -11.91141 7.425927e-05 9.6842303e-05 -5.1081461e-05 0.00017701697 -11.91141 0 555300 -11.91141 -11.91141 -8.5536054e-06 -7.8918786e-06 -1.1511168e-05 -6.2577692e-06 -11.91141 0 555400 -11.91141 -11.91141 -1.3022971e-07 -2.5164256e-07 2.6396891e-07 -4.0301546e-07 -11.91141 0 555416 -11.91141 -11.91141 -8.8543962e-08 -2.8265751e-09 -4.8815313e-07 2.2534782e-07 -11.91141 0 Loop time of 1.15879 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 = -11.9110541116 -11.9114102319 -11.9114102319 Force two-norm initial, final = 0.0869178 2.53115e-10 Force max component initial, final = 0.0767558 2.19229e-10 Final line search alpha, max atom move = 1 2.19229e-10 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98533 | 0.98533 | 0.98533 | 0.0 | 85.03 Neigh | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.26 Comm | 0.045842 | 0.045842 | 0.045842 | 0.0 | 3.96 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1236 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 555416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555416 -11.903047 -11.903047 92.714492 37.421766 -21.102823 261.82453 -11.903047 0 555500 -11.903825 -11.903825 -5.7457989 -1.6809465 -5.0138501 -10.5426 -11.903825 0 555600 -11.903828 -11.903828 -0.59515615 -0.3316545 -0.91145213 -0.54236182 -11.903828 0 555700 -11.903828 -11.903828 0.01455657 0.017596758 0.016141692 0.0099312591 -11.903828 0 555771 -11.903828 -11.903828 -4.9095916e-06 0.00024588236 -0.00025837659 -2.2345441e-06 -11.903828 0 Loop time of 0.549644 on 1 procs for 355 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 = -11.9030467413 -11.9038281189 -11.9038281189 Force two-norm initial, final = 0.128322 4.61156e-07 Force max component initial, final = 0.117572 1.1608e-07 Final line search alpha, max atom move = 0.5 5.80401e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46257 | 0.46257 | 0.46257 | 0.0 | 84.16 Neigh | 0.006654 | 0.006654 | 0.006654 | 0.0 | 1.21 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.07 Other | | 0.05822 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 4 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 : 555771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555771 -11.893942 -11.893942 109.29117 22.341912 -11.42052 316.95212 -11.893942 0 555800 -11.89496 -11.89496 5.3102026 6.6609128 3.6544111 5.6152838 -11.89496 0 555900 -11.895038 -11.895038 0.27711534 0.0938266 -0.48323509 1.2207545 -11.895038 0 556000 -11.895038 -11.895038 0.17264158 0.047208842 0.33115362 0.13956227 -11.895038 0 556100 -11.895038 -11.895038 -0.003399116 0.0005447252 -0.0073026458 -0.0034394274 -11.895038 0 556200 -11.895038 -11.895038 -0.0011262366 0.00060369332 -0.0027575526 -0.0012248506 -11.895038 0 556300 -11.895038 -11.895038 -8.5390474e-05 4.5544249e-05 -0.00019924944 -0.00010246624 -11.895038 0 556400 -11.895038 -11.895038 -4.5824804e-05 -2.4383986e-05 -8.3864456e-06 -0.00010470398 -11.895038 0 556500 -11.895038 -11.895038 -0.00016011274 -0.00016786597 -0.00027988878 -3.2583478e-05 -11.895038 0 556600 -11.895038 -11.895038 -9.0451987e-07 9.5643242e-08 -1.709945e-06 -1.0992579e-06 -11.895038 0 556700 -11.895038 -11.895038 -1.0270456e-08 -2.2503241e-08 6.6768446e-09 -1.4984973e-08 -11.895038 0 556800 -11.895038 -11.895038 -5.5740531e-11 2.6715551e-11 1.3321097e-11 -2.0725824e-10 -11.895038 0 556820 -11.895038 -11.895038 1.779411e-09 3.7793453e-10 1.3175131e-09 3.6427855e-09 -11.895038 0 Loop time of 1.43651 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8939420444 -11.8950380075 -11.8950380075 Force two-norm initial, final = 0.153832 1.79234e-12 Force max component initial, final = 0.14239 1.63636e-12 Final line search alpha, max atom move = 1 1.63636e-12 Iterations, force evaluations = 1049 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 84.94 Neigh | 0.004029 | 0.004029 | 0.004029 | 0.0 | 0.28 Comm | 0.05621 | 0.05621 | 0.05621 | 0.0 | 3.91 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.1549 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 4 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 : 556820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556820 -11.884808 -11.884808 113.5612 7.8777954 -4.6653371 337.47115 -11.884808 0 556900 -11.886007 -11.886007 -1.3533039 4.0261063 -3.2143152 -4.8717029 -11.886007 0 557000 -11.886012 -11.886012 0.41750632 0.91155601 0.29163433 0.049328614 -11.886012 0 557100 -11.886012 -11.886012 0.20806087 0.05797599 0.013271818 0.55293481 -11.886012 0 557200 -11.886012 -11.886012 -0.0098327802 -0.014724886 -0.0066107384 -0.0081627167 -11.886012 0 557280 -11.886012 -11.886012 3.8871308e-05 -0.00056855529 0.0005865157 9.8653516e-05 -11.886012 0 Loop time of 0.613334 on 1 procs for 460 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8848081806 -11.8860118627 -11.8860118627 Force two-norm initial, final = 0.163148 5.75989e-07 Force max component initial, final = 0.151689 2.63771e-07 Final line search alpha, max atom move = 1 2.63771e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 84.23 Neigh | 0.0090611 | 0.0090611 | 0.0090611 | 0.0 | 1.48 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 3.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.0632 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 9 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 : 557280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557280 -11.876289 -11.876289 108.63699 -2.6971881 -1.3270983 329.93527 -11.876289 0 557300 -11.877316 -11.877316 -13.264443 -11.020304 -1.1888606 -27.584165 -11.877316 0 557400 -11.877422 -11.877422 0.68576819 -0.4698083 0.78456372 1.7425491 -11.877422 0 557500 -11.877422 -11.877422 -0.0022330192 -0.00071978868 -0.011415477 0.0054362084 -11.877422 0 557600 -11.877422 -11.877422 0.00040794123 -0.0044101938 0.0021054968 0.0035285207 -11.877422 0 557635 -11.877422 -11.877422 1.4942384e-06 0.00036305266 -0.00018564757 -0.00017292238 -11.877422 0 Loop time of 0.470224 on 1 procs for 355 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 = -11.8762894854 -11.8774220385 -11.8774220385 Force two-norm initial, final = 0.159258 8.74309e-07 Force max component initial, final = 0.148387 1.65949e-07 Final line search alpha, max atom move = 0.5 8.29746e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39552 | 0.39552 | 0.39552 | 0.0 | 84.11 Neigh | 0.0060568 | 0.0060568 | 0.0060568 | 0.0 | 1.29 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 4.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.07 Other | | 0.0494 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 6 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 : 557635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557635 -11.868657 -11.868657 99.955047 -8.5254019 1.3391709 307.05137 -11.868657 0 557700 -11.869617 -11.869617 12.729713 1.9768908 19.291439 16.920809 -11.869617 0 557800 -11.869626 -11.869626 0.0068443003 -0.43195619 -0.12894925 0.58143834 -11.869626 0 557900 -11.869626 -11.869626 0.20828643 -0.14351957 0.26702286 0.501356 -11.869626 0 558000 -11.869626 -11.869626 0.011238945 0.012843596 0.0099000128 0.010973225 -11.869626 0 558100 -11.869626 -11.869626 7.2586084e-05 5.4577539e-05 9.3203706e-05 6.9977008e-05 -11.869626 0 558200 -11.869626 -11.869626 2.5923972e-06 9.0574137e-06 -6.9639775e-08 -1.2105824e-06 -11.869626 0 558300 -11.869626 -11.869626 1.4072677e-07 6.4402714e-07 4.0507071e-07 -6.2691755e-07 -11.869626 0 558400 -11.869626 -11.869626 2.5524618e-08 3.6569977e-09 6.8398691e-08 4.5181643e-09 -11.869626 0 558498 -11.869626 -11.869626 8.091943e-09 1.5592534e-09 3.4044295e-09 1.9312146e-08 -11.869626 0 Loop time of 1.18212 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8686569113 -11.8696259063 -11.8696259063 Force two-norm initial, final = 0.147994 1.22142e-11 Force max component initial, final = 0.138175 8.69029e-12 Final line search alpha, max atom move = 1 8.69029e-12 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 85.14 Neigh | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.17 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 3.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.1257 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 2 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 : 558498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558498 -11.868095 -11.868095 18.221489 4.4448674 -5.3154663 55.535067 -11.868095 0 558500 -11.868098 -11.868098 4.6419398 11.605162 15.383466 -13.062808 -11.868098 0 558600 -11.868131 -11.868131 -0.029017343 -0.067496388 0.01471102 -0.03426666 -11.868131 0 558700 -11.868131 -11.868131 -0.061351099 -0.10715666 -0.12263784 0.0457412 -11.868131 0 558800 -11.868131 -11.868131 -0.00019542243 1.8964655e-05 -0.00021364341 -0.00039158854 -11.868131 0 558853 -11.868131 -11.868131 -6.4328619e-07 -2.1410415e-06 4.2435184e-07 -2.1316891e-07 -11.868131 0 Loop time of 0.472946 on 1 procs for 355 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 = -11.8680954957 -11.8681306899 -11.8681306899 Force two-norm initial, final = 0.0268947 5.76102e-08 Force max component initial, final = 0.0250048 1.40717e-08 Final line search alpha, max atom move = 0.5 7.03585e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.07 Other | | 0.04973 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558853 -11.860524 -11.860524 89.207522 -10.16058 1.2460541 276.53709 -11.860524 0 558900 -11.861285 -11.861285 -14.329946 -8.021828 -11.201345 -23.766664 -11.861285 0 559000 -11.861303 -11.861303 1.4262174 1.4048913 1.5882589 1.285502 -11.861303 0 559100 -11.861304 -11.861304 0.022621672 0.035390569 0.032396041 7.8407544e-05 -11.861304 0 559200 -11.861304 -11.861304 0.0038336961 0.0029290427 0.00099946233 0.0075725834 -11.861304 0 559300 -11.861304 -11.861304 -0.00029915222 -0.0002897931 9.7627479e-05 -0.00070529104 -11.861304 0 559400 -11.861304 -11.861304 5.3711892e-05 5.9253231e-05 2.2820397e-05 7.9062048e-05 -11.861304 0 559500 -11.861304 -11.861304 1.3780155e-08 1.2366855e-07 -9.8494429e-08 1.6166344e-08 -11.861304 0 559586 -11.861304 -11.861304 -6.345722e-09 -7.5287118e-09 -5.1280905e-09 -6.3803637e-09 -11.861304 0 Loop time of 0.998297 on 1 procs for 733 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 = -11.8605237272 -11.8613036778 -11.8613036778 Force two-norm initial, final = 0.133061 7.91344e-12 Force max component initial, final = 0.124526 3.39217e-12 Final line search alpha, max atom move = 0.5 1.69608e-12 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85006 | 0.85006 | 0.85006 | 0.0 | 85.15 Neigh | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.20 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 3.89 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.1065 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 2 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 : 559586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559586 -11.854929 -11.854929 74.76769 -13.732118 1.4751443 236.56004 -11.854929 0 559600 -11.855419 -11.855419 -0.33686188 19.539163 11.160739 -31.710488 -11.855419 0 559700 -11.855505 -11.855505 -0.53497196 -0.97867203 -1.1276854 0.50144159 -11.855505 0 559800 -11.855506 -11.855506 1.096584 -0.34876286 1.4189552 2.2195598 -11.855506 0 559900 -11.855506 -11.855506 -0.36105058 -0.26838439 -0.47890667 -0.33586067 -11.855506 0 560000 -11.855506 -11.855506 -0.0071428133 -0.10710346 -0.16538429 0.25105931 -11.855506 0 560100 -11.855506 -11.855506 0.00013597315 -0.0016294131 -0.00022411362 0.0022614462 -11.855506 0 560200 -11.855506 -11.855506 3.6408931e-05 4.4627488e-05 6.9711529e-05 -5.1122228e-06 -11.855506 0 560300 -11.855506 -11.855506 6.6533726e-08 1.6909606e-06 -1.6612114e-06 1.6985203e-07 -11.855506 0 560385 -11.855506 -11.855506 -1.6768447e-07 -2.5132468e-07 -5.2438238e-08 -1.9929051e-07 -11.855506 0 Loop time of 1.11342 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 = -11.8549290448 -11.8555063471 -11.8555063471 Force two-norm initial, final = 0.113861 1.69621e-10 Force max component initial, final = 0.106578 1.13287e-10 Final line search alpha, max atom move = 1 1.13287e-10 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95122 | 0.95122 | 0.95122 | 0.0 | 85.43 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.23 Comm | 0.041995 | 0.041995 | 0.041995 | 0.0 | 3.77 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.1168 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 2 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 : 560385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560385 -11.850307 -11.850307 61.843847 -14.154053 2.5169441 197.16865 -11.850307 0 560400 -11.850653 -11.850653 -30.335864 -24.826277 -36.532511 -29.648805 -11.850653 0 560500 -11.850712 -11.850712 -0.094505087 0.39478916 0.077468485 -0.75577291 -11.850712 0 560600 -11.850712 -11.850712 0.022787757 0.020705654 0.032975031 0.014682585 -11.850712 0 560700 -11.850712 -11.850712 -1.4334943e-05 -0.00010694829 -3.5783625e-05 9.9727089e-05 -11.850712 0 560740 -11.850712 -11.850712 5.1673941e-08 -9.77253e-07 5.5039331e-07 5.8188151e-07 -11.850712 0 Loop time of 0.496273 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8503072888 -11.8507123222 -11.8507123222 Force two-norm initial, final = 0.0948978 9.81811e-09 Force max component initial, final = 0.0888708 2.69733e-09 Final line search alpha, max atom move = 0.5 1.34867e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42245 | 0.42245 | 0.42245 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 3.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.05401 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560740 -11.846613 -11.846613 49.435445 -12.218268 2.0223772 158.50223 -11.846613 0 560800 -11.846876 -11.846876 -1.2817624 6.3716937 -5.8015237 -4.415457 -11.846876 0 560900 -11.846878 -11.846878 -0.26410352 -0.30820095 -0.31802155 -0.16608805 -11.846878 0 561000 -11.846878 -11.846878 -0.026809316 -0.072283008 -0.042277334 0.034132393 -11.846878 0 561100 -11.846878 -11.846878 -0.048054575 -0.040525417 -0.061763054 -0.041875255 -11.846878 0 561200 -11.846878 -11.846878 0.0019507506 0.0043763441 0.0032423906 -0.0017664828 -11.846878 0 561300 -11.846878 -11.846878 0.0001023055 0.00013103983 9.379679e-05 8.2079886e-05 -11.846878 0 561400 -11.846878 -11.846878 6.9097274e-07 4.1017004e-07 2.7859186e-07 1.3841563e-06 -11.846878 0 561446 -11.846878 -11.846878 2.1040521e-09 -2.6976309e-10 5.2460363e-09 1.3358831e-09 -11.846878 0 Loop time of 0.93601 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8466130229 -11.8468776907 -11.8468776907 Force two-norm initial, final = 0.0762488 4.31893e-11 Force max component initial, final = 0.0714697 1.02199e-11 Final line search alpha, max atom move = 0.5 5.10993e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79955 | 0.79955 | 0.79955 | 0.0 | 85.42 Neigh | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.21 Comm | 0.03592 | 0.03592 | 0.03592 | 0.0 | 3.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.07 Other | | 0.09776 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 2 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 : 561446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561446 -11.843804 -11.843804 36.76744 -11.793585 2.0571672 120.03874 -11.843804 0 561500 -11.843954 -11.843954 0.046976179 1.3399687 -4.7025428 3.5035027 -11.843954 0 561600 -11.843958 -11.843958 0.51654539 1.4110355 -0.23941211 0.37801274 -11.843958 0 561700 -11.843959 -11.843959 -0.2066656 0.17203059 -0.38243401 -0.40959339 -11.843959 0 561800 -11.843959 -11.843959 -0.041644608 -0.05688852 -0.035043839 -0.033001465 -11.843959 0 561900 -11.843959 -11.843959 0.0036347778 0.0076499922 0.0044128971 -0.0011585559 -11.843959 0 562000 -11.843959 -11.843959 0.00019641814 -0.00033586045 0.00051312907 0.00041198579 -11.843959 0 562087 -11.843959 -11.843959 -3.0013685e-07 -1.4570375e-05 -1.0427098e-05 2.4097062e-05 -11.843959 0 Loop time of 0.856747 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8438039274 -11.8439587144 -11.8439587144 Force two-norm initial, final = 0.0578411 1.79806e-08 Force max component initial, final = 0.0541433 1.0869e-08 Final line search alpha, max atom move = 1 1.0869e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73151 | 0.73151 | 0.73151 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033438 | 0.033438 | 0.033438 | 0.0 | 3.90 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.07 Other | | 0.09107 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562087 -11.841841 -11.841841 25.34582 -7.9479585 0.13899873 83.846419 -11.841841 0 562100 -11.841904 -11.841904 -9.4012395 10.238622 -33.404594 -5.0377464 -11.841904 0 562200 -11.841917 -11.841917 0.1419585 0.47368389 0.22049154 -0.26829992 -11.841917 0 562300 -11.841917 -11.841917 0.049021402 0.16317428 0.093136834 -0.10924691 -11.841917 0 562400 -11.841917 -11.841917 -0.028419042 -0.053071469 -0.15730394 0.12511828 -11.841917 0 562500 -11.841917 -11.841917 0.0060830818 0.015616518 -0.0059889049 0.0086216326 -11.841917 0 562600 -11.841917 -11.841917 0.00011735212 0.00022116848 0.00017526286 -4.4374977e-05 -11.841917 0 562700 -11.841917 -11.841917 5.9070931e-05 4.3484714e-05 6.8038579e-05 6.5689501e-05 -11.841917 0 562755 -11.841917 -11.841917 -1.0474691e-06 -2.4357313e-07 -1.9132427e-06 -9.855914e-07 -11.841917 0 Loop time of 0.883672 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8418405364 -11.8419170312 -11.8419170312 Force two-norm initial, final = 0.0403597 1.00111e-09 Force max component initial, final = 0.0378279 8.63308e-10 Final line search alpha, max atom move = 1 8.63308e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75499 | 0.75499 | 0.75499 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034449 | 0.034449 | 0.034449 | 0.0 | 3.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.09348 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562755 -11.840691 -11.840691 14.895269 -4.4281889 0.65381499 48.460181 -11.840691 0 562800 -11.840717 -11.840717 1.0445821 0.56914115 0.30895953 2.2556457 -11.840717 0 562900 -11.840717 -11.840717 0.041634798 -0.026112498 0.13250378 0.018513109 -11.840717 0 563000 -11.840717 -11.840717 -0.00046251292 -4.3678063e-05 -0.00078958108 -0.00055427961 -11.840717 0 563100 -11.840717 -11.840717 1.1610953e-05 2.9514181e-06 -3.0798924e-05 6.2680365e-05 -11.840717 0 563160 -11.840717 -11.840717 6.5243481e-06 4.5677709e-06 3.0598541e-06 1.1945419e-05 -11.840717 0 Loop time of 0.555423 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 = -11.8406910675 -11.8407174547 -11.8407174547 Force two-norm initial, final = 0.0233358 6.2341e-09 Force max component initial, final = 0.0218669 5.3902e-09 Final line search alpha, max atom move = 1 5.3902e-09 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47385 | 0.47385 | 0.47385 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.07 Other | | 0.05934 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563160 -11.840345 -11.840345 5.2659982 0.16671682 0.86291032 14.768367 -11.840345 0 563200 -11.840348 -11.840348 0.048747533 0.0054640856 0.13745491 0.0033236054 -11.840348 0 563300 -11.840348 -11.840348 -0.0066925272 -0.0070481346 -0.0058567781 -0.007172669 -11.840348 0 563400 -11.840348 -11.840348 7.9667126e-06 2.9157833e-05 -6.2304383e-05 5.7046688e-05 -11.840348 0 563500 -11.840348 -11.840348 3.129955e-06 1.5241115e-06 3.1901356e-06 4.6756181e-06 -11.840348 0 563515 -11.840348 -11.840348 -1.6152012e-09 4.5017275e-08 -7.4860985e-09 -4.237678e-08 -11.840348 0 Loop time of 0.494568 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8403451816 -11.8403477433 -11.8403477433 Force two-norm initial, final = 0.00710944 1.39727e-10 Force max component initial, final = 0.00666468 3.13853e-11 Final line search alpha, max atom move = 0.5 1.56926e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42271 | 0.42271 | 0.42271 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.07 Other | | 0.05242 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563515 -11.840799 -11.840799 -5.3345237 1.7126547 -0.6217759 -17.09445 -11.840799 0 563600 -11.840803 -11.840803 -0.030860004 0.016266988 -0.1357481 0.026901105 -11.840803 0 563700 -11.840803 -11.840803 0.020611135 0.010422224 0.032437461 0.018973719 -11.840803 0 563800 -11.840803 -11.840803 -0.0029117546 -0.0029625897 -0.0018806178 -0.0038920565 -11.840803 0 563900 -11.840803 -11.840803 -1.2875282e-05 4.2052194e-05 0.00012779575 -0.00020847379 -11.840803 0 563962 -11.840803 -11.840803 -3.3347073e-06 2.9982052e-05 1.3179318e-05 -5.3165492e-05 -11.840803 0 Loop time of 0.604178 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8407994934 -11.8408030632 -11.8408030632 Force two-norm initial, final = 0.00827489 3.05955e-08 Force max component initial, final = 0.00771467 2.39934e-08 Final line search alpha, max atom move = 1 2.39934e-08 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51764 | 0.51764 | 0.51764 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023096 | 0.023096 | 0.023096 | 0.0 | 3.82 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.06296 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563962 -11.842052 -11.842052 -15.46716 4.4768732 -0.73999374 -50.13836 -11.842052 0 564000 -11.84208 -11.84208 0.12728681 0.38254736 -0.25919524 0.25850831 -11.84208 0 564100 -11.842081 -11.842081 0.02211454 0.34753941 0.15042428 -0.43162007 -11.842081 0 564200 -11.842081 -11.842081 0.022355547 -0.073635778 0.1031503 0.037552124 -11.842081 0 564300 -11.842081 -11.842081 -0.0076576222 -0.027883665 0.017853913 -0.012943114 -11.842081 0 564353 -11.842081 -11.842081 -0.0024723596 -0.0028109146 -0.0030888885 -0.0015172756 -11.842081 0 Loop time of 0.537031 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8420519429 -11.842081191 -11.842081191 Force two-norm initial, final = 0.0241065 2.31892e-06 Force max component initial, final = 0.0226264 1.39382e-06 Final line search alpha, max atom move = 1 1.39382e-06 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46006 | 0.46006 | 0.46006 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 3.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.07 Other | | 0.05619 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 564353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564353 -11.844123 -11.844123 -25.280627 6.4588192 -0.62620636 -81.674494 -11.844123 0 564400 -11.844197 -11.844197 -5.4189261 -10.682251 -1.8781737 -3.6963534 -11.844197 0 564500 -11.844202 -11.844202 0.8826098 2.463096 0.95006616 -0.76533273 -11.844202 0 564600 -11.844203 -11.844203 -0.0047487205 0.28415116 -0.18362432 -0.114773 -11.844203 0 564700 -11.844203 -11.844203 0.0099388261 0.085013302 -0.074178857 0.018982033 -11.844203 0 564800 -11.844203 -11.844203 -5.9430546e-05 -0.0024251782 -0.0092085326 0.011455419 -11.844203 0 564900 -11.844203 -11.844203 -0.00021797445 0.00045865679 0.00011686286 -0.001229443 -11.844203 0 565000 -11.844203 -11.844203 0.0001820686 -0.00033410028 0.00031077897 0.00056952711 -11.844203 0 565100 -11.844203 -11.844203 -0.00066427646 -0.0010153864 -0.00028566545 -0.00069177753 -11.844203 0 565200 -11.844203 -11.844203 -6.9812019e-07 4.502416e-07 6.4713433e-07 -3.1917365e-06 -11.844203 0 565300 -11.844203 -11.844203 -4.3618852e-06 -4.2643221e-06 -6.9129357e-06 -1.9083979e-06 -11.844203 0 565400 -11.844203 -11.844203 -1.8967527e-07 1.217219e-07 -7.0888777e-07 1.8140065e-08 -11.844203 0 565423 -11.844203 -11.844203 -6.8991121e-08 -4.3765442e-08 -7.7245952e-08 -8.5961969e-08 -11.844203 0 Loop time of 1.44952 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 = -11.8441234275 -11.8442026319 -11.8442026319 Force two-norm initial, final = 0.039246 5.77917e-11 Force max component initial, final = 0.036854 3.87885e-11 Final line search alpha, max atom move = 1 3.87885e-11 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 3.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.1503 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 565423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565423 -11.847047 -11.847047 -35.065485 9.261552 -1.7403301 -112.71768 -11.847047 0 565500 -11.847197 -11.847197 -5.0044807 -2.6745253 -8.2299411 -4.1089756 -11.847197 0 565600 -11.847201 -11.847201 0.011505481 -0.13145893 0.10058913 0.065386251 -11.847201 0 565700 -11.847201 -11.847201 -0.011048821 -0.01685438 -0.00061961852 -0.015672465 -11.847201 0 565778 -11.847201 -11.847201 2.6639684e-07 -5.0596496e-05 3.7681364e-05 1.3714323e-05 -11.847201 0 Loop time of 0.522281 on 1 procs for 355 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 = -11.8470467347 -11.8472007119 -11.8472007119 Force two-norm initial, final = 0.0541961 4.9721e-08 Force max component initial, final = 0.0508525 2.28204e-08 Final line search alpha, max atom move = 0.5 1.14102e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43835 | 0.43835 | 0.43835 | 0.0 | 83.93 Neigh | 0.008291 | 0.008291 | 0.008291 | 0.0 | 1.59 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 3.88 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.07 Other | | 0.05498 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 8 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 : 565778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565778 -11.850864 -11.850864 -44.238914 11.192446 -1.5629532 -142.34624 -11.850864 0 565800 -11.851086 -11.851086 1.9530764 4.5788114 2.3536014 -1.0731835 -11.851086 0 565900 -11.851116 -11.851116 -1.1458991 0.2644055 0.35362747 -4.0557303 -11.851116 0 566000 -11.851117 -11.851117 -0.14988306 0.057148231 0.27172852 -0.77852594 -11.851117 0 566100 -11.851117 -11.851117 -0.11896981 -0.25322502 0.26705679 -0.3707412 -11.851117 0 566200 -11.851117 -11.851117 -0.061156553 -0.092359668 -0.039490728 -0.051619263 -11.851117 0 566300 -11.851117 -11.851117 -0.0005306584 -0.0037146304 0.0084690344 -0.0063463792 -11.851117 0 566364 -11.851117 -11.851117 0.0010856888 -0.00086674262 0.0052383626 -0.0011145537 -11.851117 0 Loop time of 0.831037 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8508640646 -11.8511169891 -11.8511169891 Force two-norm initial, final = 0.0684969 2.5344e-06 Force max component initial, final = 0.0642033 2.36202e-06 Final line search alpha, max atom move = 1 2.36202e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70197 | 0.70197 | 0.70197 | 0.0 | 84.47 Neigh | 0.0096102 | 0.0096102 | 0.0096102 | 0.0 | 1.16 Comm | 0.031902 | 0.031902 | 0.031902 | 0.0 | 3.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.08689 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 8 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 : 566364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566364 -11.855618 -11.855618 -54.911253 10.877058 -2.3554678 -173.25535 -11.855618 0 566400 -11.855968 -11.855968 10.818619 5.9059614 8.6032367 17.946658 -11.855968 0 566500 -11.855995 -11.855995 2.6203234 2.0543109 4.4839879 1.3226713 -11.855995 0 566600 -11.855997 -11.855997 0.5299578 0.60624076 1.638841 -0.65520837 -11.855997 0 566700 -11.855997 -11.855997 -0.63952761 -0.093816025 -0.74139716 -1.0833697 -11.855997 0 566800 -11.855997 -11.855997 0.091417876 0.063384704 0.093130855 0.11773807 -11.855997 0 566900 -11.855997 -11.855997 0.00033026087 0.00033178597 0.00075095019 -9.1953551e-05 -11.855997 0 566921 -11.855997 -11.855997 6.374586e-05 0.00022955098 6.7838227e-05 -0.00010615162 -11.855997 0 Loop time of 0.758923 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 = -11.8556175967 -11.8559974651 -11.8559974651 Force two-norm initial, final = 0.0832821 1.63883e-07 Force max component initial, final = 0.0781197 1.03459e-07 Final line search alpha, max atom move = 1 1.03459e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64676 | 0.64676 | 0.64676 | 0.0 | 85.22 Neigh | 0.005152 | 0.005152 | 0.005152 | 0.0 | 0.68 Comm | 0.028776 | 0.028776 | 0.028776 | 0.0 | 3.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.07761 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 5 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 : 566921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566921 -11.861352 -11.861352 -64.45847 10.738604 -1.9991107 -202.1149 -11.861352 0 567000 -11.861871 -11.861871 -1.1755294 -12.278545 3.8333829 4.9185736 -11.861871 0 567100 -11.86188 -11.86188 -0.57936549 0.91887268 -0.91201858 -1.7449506 -11.86188 0 567200 -11.861881 -11.861881 -0.17298368 -0.44099915 -0.11987408 0.041922196 -11.861881 0 567300 -11.861881 -11.861881 -0.014756889 0.0061859681 -0.0031019816 -0.047354655 -11.861881 0 567384 -11.861881 -11.861881 0.0028069976 0.0063070689 -0.0038904981 0.006004422 -11.861881 0 Loop time of 0.662692 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8613515706 -11.8618810392 -11.8618810392 Force two-norm initial, final = 0.0971755 4.47678e-06 Force max component initial, final = 0.0910968 2.84126e-06 Final line search alpha, max atom move = 1 2.84126e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5562 | 0.5562 | 0.5562 | 0.0 | 83.93 Neigh | 0.011296 | 0.011296 | 0.011296 | 0.0 | 1.70 Comm | 0.025708 | 0.025708 | 0.025708 | 0.0 | 3.88 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.06 Other | | 0.06898 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 11 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 : 567384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567384 -11.868092 -11.868092 -73.939353 8.9374279 -1.6079725 -229.14751 -11.868092 0 567400 -11.868671 -11.868671 -33.612921 -37.929859 -9.8940543 -53.014851 -11.868671 0 567500 -11.868788 -11.868788 -1.3254013 -1.665817 0.90802636 -3.2184132 -11.868788 0 567600 -11.868789 -11.868789 0.26960425 0.57755258 0.42506182 -0.19380165 -11.868789 0 567700 -11.868789 -11.868789 0.064147027 0.05225189 0.1287538 0.01143539 -11.868789 0 567800 -11.868789 -11.868789 0.01707036 0.0011209196 0.034320649 0.015769511 -11.868789 0 567900 -11.868789 -11.868789 0.0018331799 0.0026938278 0.0012461777 0.0015595341 -11.868789 0 567947 -11.868789 -11.868789 6.6023981e-05 0.00015780469 5.3909613e-05 -1.3642362e-05 -11.868789 0 Loop time of 0.925633 on 1 procs for 563 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8680923771 -11.8687893967 -11.8687893967 Force two-norm initial, final = 0.110208 9.04895e-08 Force max component initial, final = 0.103234 7.10513e-08 Final line search alpha, max atom move = 1 7.10513e-08 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76418 | 0.76418 | 0.76418 | 0.0 | 82.56 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.26 Comm | 0.036373 | 0.036373 | 0.036373 | 0.0 | 3.93 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.1033 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 16 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 : 567947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567947 -11.875832 -11.875832 -82.505776 5.9644328 0.1403104 -253.62207 -11.875832 0 568000 -11.876674 -11.876674 -6.3794378 -12.516595 -1.0017142 -5.6200044 -11.876674 0 568100 -11.8767 -11.8767 -0.023502437 0.057643369 0.032467213 -0.16061789 -11.8767 0 568200 -11.8767 -11.8767 0.039719122 0.064212388 0.096242931 -0.041297952 -11.8767 0 568300 -11.8767 -11.8767 -0.00059472514 -0.0054825948 0.0029185334 0.00077988594 -11.8767 0 568400 -11.8767 -11.8767 -2.0420288e-05 -3.9226006e-06 -5.2914603e-05 -4.4236607e-06 -11.8767 0 568500 -11.8767 -11.8767 -6.6100668e-07 -1.3339089e-07 1.9606351e-07 -2.0456927e-06 -11.8767 0 568543 -11.8767 -11.8767 -4.9028547e-07 -5.8809944e-07 -3.3209581e-07 -5.5066115e-07 -11.8767 0 Loop time of 1.17431 on 1 procs for 596 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8758317225 -11.8767002777 -11.8767002777 Force two-norm initial, final = 0.122003 3.93722e-10 Force max component initial, final = 0.114201 2.64637e-10 Final line search alpha, max atom move = 1 2.64637e-10 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98302 | 0.98302 | 0.98302 | 0.0 | 83.71 Neigh | 0.024651 | 0.024651 | 0.024651 | 0.0 | 2.10 Comm | 0.041659 | 0.041659 | 0.041659 | 0.0 | 3.55 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.1241 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 19 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 : 568543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568543 -11.884446 -11.884446 -90.427962 -0.66923248 0.57203666 -271.18669 -11.884446 0 568600 -11.885446 -11.885446 4.8433968 18.810576 12.820675 -17.10106 -11.885446 0 568700 -11.885466 -11.885466 1.0930711 0.14157355 0.73779275 2.3998471 -11.885466 0 568800 -11.885466 -11.885466 0.32604529 -0.042044441 0.35982796 0.66035236 -11.885466 0 568900 -11.885466 -11.885466 0.0042893426 0.0038161693 0.0079776212 0.0010742373 -11.885466 0 568973 -11.885466 -11.885466 -0.00052690221 -0.00082660198 0.0004962369 -0.0012503416 -11.885466 0 Loop time of 0.98316 on 1 procs for 430 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8844461243 -11.8854663064 -11.8854663064 Force two-norm initial, final = 0.130597 1.21747e-06 Force max component initial, final = 0.122042 5.62716e-07 Final line search alpha, max atom move = 1 5.62716e-07 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78876 | 0.78876 | 0.78876 | 0.0 | 80.23 Neigh | 0.017745 | 0.017745 | 0.017745 | 0.0 | 1.80 Comm | 0.058078 | 0.058078 | 0.058078 | 0.0 | 5.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.118 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 14 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 : 568973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568973 -11.893662 -11.893662 -93.739194 -8.8604448 5.0217178 -277.37886 -11.893662 0 569000 -11.894655 -11.894655 6.2145323 4.2357406 0.11155361 14.296303 -11.894655 0 569100 -11.894754 -11.894754 -1.3922588 -1.3369547 -1.0154221 -1.8243997 -11.894754 0 569200 -11.894754 -11.894754 0.0074851805 0.0027585816 0.035900975 -0.016204014 -11.894754 0 569300 -11.894754 -11.894754 0.00067609218 0.0004447365 -2.657027e-05 0.0016101103 -11.894754 0 569335 -11.894754 -11.894754 -6.2382007e-06 -1.6599885e-06 -2.3501193e-05 6.4465796e-06 -11.894754 0 Loop time of 0.685813 on 1 procs for 362 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8936618124 -11.8947538625 -11.8947538625 Force two-norm initial, final = 0.133908 3.5094e-07 Force max component initial, final = 0.124754 7.92019e-08 Final line search alpha, max atom move = 0.5 3.9601e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56828 | 0.56828 | 0.56828 | 0.0 | 82.86 Neigh | 0.023212 | 0.023212 | 0.023212 | 0.0 | 3.38 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 3.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.06945 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 18 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 : 569335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569335 -11.902914 -11.902914 -92.604314 -20.443238 10.552935 -267.92264 -11.902914 0 569400 -11.903937 -11.903937 -17.605663 -32.249826 -22.573295 2.0061307 -11.903937 0 569500 -11.90395 -11.90395 0.39710833 1.0375991 0.56579561 -0.41206972 -11.90395 0 569600 -11.90395 -11.90395 0.025882052 -0.020844916 0.034468681 0.064022391 -11.90395 0 569700 -11.90395 -11.90395 -9.7310036e-05 0.01187781 -0.0069332327 -0.0052365078 -11.90395 0 569800 -11.90395 -11.90395 2.3734224e-05 -0.00022087295 0.00040632292 -0.0001142473 -11.90395 0 569900 -11.90395 -11.90395 -6.6424331e-07 6.2929703e-07 1.0838324e-06 -3.7058594e-06 -11.90395 0 570000 -11.90395 -11.90395 -1.0749723e-08 -1.9823737e-09 -1.4506604e-08 -1.5760191e-08 -11.90395 0 570041 -11.90395 -11.90395 -1.7093249e-11 -1.1520714e-09 1.1250768e-10 9.8828401e-10 -11.90395 0 Loop time of 1.45671 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9029136121 -11.9039503139 -11.9039503139 Force two-norm initial, final = 0.129883 2.84559e-12 Force max component initial, final = 0.120429 5.18984e-13 Final line search alpha, max atom move = 0.5 2.59492e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.232 | 1.232 | 1.232 | 0.0 | 84.57 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 1.30 Comm | 0.047896 | 0.047896 | 0.047896 | 0.0 | 3.29 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1568 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 13 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 : 570041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570041 -11.911319 -11.911319 -82.789073 -33.402065 20.611885 -235.57704 -11.911319 0 570100 -11.912096 -11.912096 19.214954 -2.3726267 41.059052 18.958438 -11.912096 0 570200 -11.912118 -11.912118 -0.04420154 0.40158964 -1.0189681 0.48477379 -11.912118 0 570300 -11.912118 -11.912118 -0.014676836 -0.021345107 -0.013610913 -0.0090744889 -11.912118 0 570347 -11.912118 -11.912118 -6.4249788e-05 -0.00030286114 -1.9579556e-06 0.00011206973 -11.912118 0 Loop time of 0.614347 on 1 procs for 306 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.911319233 -11.9121184614 -11.9121184614 Force two-norm initial, final = 0.115325 2.83224e-07 Force max component initial, final = 0.10583 1.35984e-07 Final line search alpha, max atom move = 1 1.35984e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49562 | 0.49562 | 0.49562 | 0.0 | 80.67 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 5.13 Comm | 0.022658 | 0.022658 | 0.022658 | 0.0 | 3.69 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.06406 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 20 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 : 570347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570347 -11.917695 -11.917695 -60.884024 -45.363337 33.965311 -171.25404 -11.917695 0 570400 -11.918106 -11.918106 -0.11796171 -5.9036963 4.9631004 0.58671086 -11.918106 0 570500 -11.918121 -11.918121 -0.28649352 -0.55926942 -0.081730266 -0.21848087 -11.918121 0 570600 -11.918121 -11.918121 0.015835326 0.059255527 -0.10435497 0.092605417 -11.918121 0 570700 -11.918121 -11.918121 0.01799406 0.10340761 -0.14894832 0.099522888 -11.918121 0 570800 -11.918121 -11.918121 0.0010718836 0.00093223475 -0.00030646906 0.0025898853 -11.918121 0 570900 -11.918121 -11.918121 7.6931989e-05 -0.00026139861 7.7970904e-05 0.00041422367 -11.918121 0 571000 -11.918121 -11.918121 -1.0297376e-05 5.2442647e-06 -0.00014432969 0.0001081933 -11.918121 0 571054 -11.918121 -11.918121 -3.4426671e-05 -3.4539825e-05 -3.4246268e-05 -3.4493921e-05 -11.918121 0 Loop time of 1.84928 on 1 procs for 707 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9176949189 -11.9181211059 -11.9181211059 Force two-norm initial, final = 0.0869211 2.69321e-08 Force max component initial, final = 0.0768973 1.55046e-08 Final line search alpha, max atom move = 1 1.55046e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5328 | 1.5328 | 1.5328 | 0.0 | 82.88 Neigh | 0.0052891 | 0.0052891 | 0.0052891 | 0.0 | 0.29 Comm | 0.060222 | 0.060222 | 0.060222 | 0.0 | 3.26 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.25 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 4 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 : 571054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571054 -11.920988 -11.920988 -34.348678 -58.577221 46.702068 -91.170882 -11.920988 0 571100 -11.921093 -11.921093 -2.6620254 -1.5600637 0.82835801 -7.2543704 -11.921093 0 571200 -11.921099 -11.921099 -0.22954817 -0.40511224 -0.96996973 0.68643746 -11.921099 0 571300 -11.921099 -11.921099 0.098509554 0.34573793 -0.0013976034 -0.048811666 -11.921099 0 571400 -11.921099 -11.921099 -0.069987385 -0.17745579 0.063012271 -0.095518634 -11.921099 0 571434 -11.921099 -11.921099 -0.00094014138 -0.0015083118 -0.0014232127 0.00011110037 -11.921099 0 Loop time of 0.664384 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9209884542 -11.9210991079 -11.9210991079 Force two-norm initial, final = 0.0553368 1.15688e-06 Force max component initial, final = 0.0409244 6.77029e-07 Final line search alpha, max atom move = 1 6.77029e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55992 | 0.55992 | 0.55992 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 3.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.07 Other | | 0.07829 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 571434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571434 -11.920915 -11.920915 1.4570014 -60.545725 57.813581 7.1031482 -11.920915 0 571500 -11.920921 -11.920921 0.0061391597 0.013762134 -0.0090989856 0.01375433 -11.920921 0 571570 -11.920921 -11.920921 0.0014917221 0.0017762434 0.00025909318 0.0024398297 -11.920921 0 Loop time of 0.355568 on 1 procs for 136 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 = -11.9209150513 -11.9209214678 -11.9209214678 Force two-norm initial, final = 0.0377291 1.71447e-06 Force max component initial, final = 0.0271728 1.09498e-06 Final line search alpha, max atom move = 1 1.09498e-06 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27622 | 0.27622 | 0.27622 | 0.0 | 77.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009352 | 0.009352 | 0.009352 | 0.0 | 2.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.05 Other | | 0.0698 | | | 19.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 571570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571570 -11.918154 -11.918154 29.834689 -58.481954 63.142864 84.843156 -11.918154 0 571600 -11.918245 -11.918245 -1.8162214 -2.9198402 -4.2219884 1.6931645 -11.918245 0 571700 -11.918252 -11.918252 0.0022483396 0.015060924 -0.047461301 0.039145396 -11.918252 0 571800 -11.918252 -11.918252 -0.015427303 -0.00032198887 -0.023308884 -0.022651037 -11.918252 0 571900 -11.918252 -11.918252 -0.0014871124 -0.0012559147 -0.0032757929 7.0370384e-05 -11.918252 0 571925 -11.918252 -11.918252 -5.6341212e-06 -1.525938e-05 -3.7810144e-05 3.616716e-05 -11.918252 0 Loop time of 0.693462 on 1 procs for 355 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9181543668 -11.9182521812 -11.9182521812 Force two-norm initial, final = 0.0564825 3.10273e-07 Force max component initial, final = 0.0380778 6.31325e-08 Final line search alpha, max atom move = 0.5 3.15662e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58276 | 0.58276 | 0.58276 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 3.00 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.08943 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 571925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571925 -11.913907 -11.913907 48.155037 -52.128785 62.847605 133.74629 -11.913907 0 572000 -11.914129 -11.914129 4.8566985 -1.2357629 8.5010956 7.3047627 -11.914129 0 572100 -11.91413 -11.91413 -0.015260069 -0.30573103 0.15140617 0.10854466 -11.91413 0 572200 -11.91413 -11.91413 -0.0081586031 1.4873911e-05 -0.0019740842 -0.022516599 -11.91413 0 572251 -11.91413 -11.91413 0.002929083 0.0029935336 0.0019693408 0.0038243746 -11.91413 0 Loop time of 0.532165 on 1 procs for 326 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 = -11.9139065854 -11.9141302101 -11.9141302101 Force two-norm initial, final = 0.0745114 2.40454e-06 Force max component initial, final = 0.060034 1.71652e-06 Final line search alpha, max atom move = 1 1.71652e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45161 | 0.45161 | 0.45161 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.77 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.06 Other | | 0.06008 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572251 -11.909243 -11.909243 54.282191 -44.618512 56.584579 150.88051 -11.909243 0 572300 -11.909516 -11.909516 -1.5709012 -3.7897478 -3.8858001 2.9628443 -11.909516 0 572400 -11.909522 -11.909522 -0.065645809 -0.49954142 -0.30343628 0.60604026 -11.909522 0 572500 -11.909522 -11.909522 0.072922098 0.22148557 0.049068578 -0.051787849 -11.909522 0 572600 -11.909522 -11.909522 0.00082714877 -0.00029293494 0.0014202201 0.0013541611 -11.909522 0 572700 -11.909522 -11.909522 4.7005676e-05 5.7254201e-05 4.3875027e-05 3.9887801e-05 -11.909522 0 572800 -11.909522 -11.909522 1.1397568e-05 3.3796188e-06 2.1120469e-05 9.6926163e-06 -11.909522 0 572832 -11.909522 -11.909522 -7.150956e-07 -2.1448647e-06 9.5348362e-07 -9.5390568e-07 -11.909522 0 Loop time of 1.808 on 1 procs for 581 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092430773 -11.9095218835 -11.9095218835 Force two-norm initial, final = 0.0800043 1.14554e-09 Force max component initial, final = 0.0677407 9.6339e-10 Final line search alpha, max atom move = 1 9.6339e-10 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 80.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 5.86 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.03 Other | | 0.2536 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572832 -11.904851 -11.904851 52.237694 -36.477036 47.522858 145.66726 -11.904851 0 572900 -11.905105 -11.905105 -0.6966834 5.4184162 -7.6366818 0.12821545 -11.905105 0 573000 -11.905108 -11.905108 0.082699994 0.82425539 -0.26153842 -0.31461699 -11.905108 0 573100 -11.905108 -11.905108 0.0013449048 0.051431063 0.1066474 -0.15404375 -11.905108 0 573200 -11.905108 -11.905108 -0.0033906925 -0.0080127884 3.7749761e-05 -0.0021970388 -11.905108 0 573300 -11.905108 -11.905108 0.00071662395 0.0013167357 0.00082885888 4.2772571e-06 -11.905108 0 573400 -11.905108 -11.905108 0.00011121679 -0.00019003887 0.00045258338 7.1105866e-05 -11.905108 0 573500 -11.905108 -11.905108 -3.5679105e-05 9.0917345e-07 -7.1473941e-05 -3.6472548e-05 -11.905108 0 573600 -11.905108 -11.905108 4.9747814e-06 9.6985346e-06 -1.6138463e-05 2.1364273e-05 -11.905108 0 573700 -11.905108 -11.905108 -3.7574961e-07 -2.1135817e-07 -1.5220748e-07 -7.6368317e-07 -11.905108 0 573800 -11.905108 -11.905108 9.4750021e-09 -3.1733621e-09 1.9840861e-08 1.1757508e-08 -11.905108 0 573851 -11.905108 -11.905108 2.5147241e-11 -9.1115334e-09 1.2386557e-08 -3.1995819e-09 -11.905108 0 Loop time of 3.23096 on 1 procs for 1019 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9048514812 -11.9051080571 -11.9051080571 Force two-norm initial, final = 0.0755379 7.50424e-12 Force max component initial, final = 0.0654176 5.56376e-12 Final line search alpha, max atom move = 1 5.56376e-12 Iterations, force evaluations = 1019 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7246 | 2.7246 | 2.7246 | 0.0 | 84.33 Neigh | 0.019994 | 0.019994 | 0.019994 | 0.0 | 0.62 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 3.98 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.04 Other | | 0.3563 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 6 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 : 573851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573851 -11.901111 -11.901111 45.139156 -28.692184 38.279231 125.83042 -11.901111 0 573900 -11.901298 -11.901298 -7.152086 -2.8455787 -8.4329591 -10.17772 -11.901298 0 574000 -11.901301 -11.901301 0.16153196 0.63248956 -0.10480197 -0.043091699 -11.901301 0 574100 -11.901301 -11.901301 0.22228155 0.42385898 0.11913009 0.12385556 -11.901301 0 574200 -11.901301 -11.901301 0.092048503 -0.11185733 0.27659991 0.11140292 -11.901301 0 574300 -11.901301 -11.901301 -0.015014625 -0.022689785 0.0050755973 -0.027429686 -11.901301 0 574400 -11.901301 -11.901301 0.0001465765 0.00013588081 -0.00025343839 0.00055728709 -11.901301 0 574500 -11.901301 -11.901301 -1.5390997e-06 2.1554879e-06 -1.4314226e-06 -5.3413643e-06 -11.901301 0 574557 -11.901301 -11.901301 6.1676836e-08 -7.3038048e-08 2.3279283e-07 2.527573e-08 -11.901301 0 Loop time of 1.83305 on 1 procs for 706 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.901110672 -11.901300822 -11.901300822 Force two-norm initial, final = 0.0646156 1.56439e-09 Force max component initial, final = 0.0565239 3.24771e-10 Final line search alpha, max atom move = 0.5 1.62385e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051206 | 0.051206 | 0.051206 | 0.0 | 2.79 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.2631 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574557 -11.898226 -11.898226 35.703014 -19.879391 28.859648 98.128784 -11.898226 0 574600 -11.89834 -11.89834 1.084423 0.69070129 0.59568318 1.9668845 -11.89834 0 574700 -11.898342 -11.898342 -0.22804953 -0.2422906 -0.39860568 -0.043252299 -11.898342 0 574800 -11.898342 -11.898342 0.0029753073 0.0039750768 0.0037941174 0.0011567277 -11.898342 0 574900 -11.898342 -11.898342 -0.001803822 -0.0032002898 -0.0011698522 -0.001041324 -11.898342 0 574912 -11.898342 -11.898342 2.4829155e-06 -6.5163869e-05 9.8878593e-05 -2.6265977e-05 -11.898342 0 Loop time of 1.15489 on 1 procs for 355 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8982260981 -11.8983420454 -11.8983420454 Force two-norm initial, final = 0.0500283 3.12121e-07 Force max component initial, final = 0.0440903 7.64435e-08 Final line search alpha, max atom move = 0.5 3.82217e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92751 | 0.92751 | 0.92751 | 0.0 | 80.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040094 | 0.040094 | 0.040094 | 0.0 | 3.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.04 Other | | 0.1867 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 574912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574912 -11.896294 -11.896294 22.893612 -15.117256 18.312044 65.486048 -11.896294 0 575000 -11.896347 -11.896347 0.69474543 0.17609738 0.98116191 0.926977 -11.896347 0 575100 -11.896347 -11.896347 0.016655918 -0.11344644 -0.094698723 0.25811292 -11.896347 0 575200 -11.896347 -11.896347 -0.0027163057 -0.0011466706 -0.0079331156 0.00093086892 -11.896347 0 575274 -11.896347 -11.896347 -2.0890464e-07 2.655221e-05 -3.0462024e-06 -2.4132722e-05 -11.896347 0 Loop time of 1.19892 on 1 procs for 362 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8962942705 -11.8963468862 -11.8963468862 Force two-norm initial, final = 0.0334421 8.86447e-08 Force max component initial, final = 0.029429 1.97205e-08 Final line search alpha, max atom move = 0.5 9.86027e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068138 | 0.068138 | 0.068138 | 0.0 | 5.68 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.03 Other | | 0.1253 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575274 -11.895366 -11.895366 11.208033 -7.0403379 8.7110616 31.953375 -11.895366 0 575300 -11.895378 -11.895378 -0.11899223 -0.40961718 -0.13542615 0.18806665 -11.895378 0 575400 -11.895379 -11.895379 -0.18750438 -0.069242028 -0.6179458 0.12467468 -11.895379 0 575500 -11.895379 -11.895379 0.14241691 0.059540238 0.19981191 0.16789858 -11.895379 0 575600 -11.895379 -11.895379 -0.0023089457 0.0077413578 -0.0027167095 -0.011951485 -11.895379 0 575644 -11.895379 -11.895379 -0.00032391467 -0.00027896747 -0.00031978842 -0.00037298811 -11.895379 0 Loop time of 0.779844 on 1 procs for 370 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8953660307 -11.8953786614 -11.8953786614 Force two-norm initial, final = 0.0162577 6.09717e-07 Force max component initial, final = 0.0143614 1.67638e-07 Final line search alpha, max atom move = 0.5 8.38189e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 3.11 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Other | | 0.124 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575644 -11.895449 -11.895449 0.38331597 0.79338697 1.1511521 -0.79459113 -11.895449 0 575700 -11.895449 -11.895449 0.0065211848 0.012138437 0.0020056972 0.0054194205 -11.895449 0 575800 -11.895449 -11.895449 -1.58618e-05 -1.2655833e-06 6.3202419e-05 -0.00010952224 -11.895449 0 575900 -11.895449 -11.895449 1.3103878e-05 4.211107e-05 -4.3003847e-05 4.020441e-05 -11.895449 0 576000 -11.895449 -11.895449 -8.1417842e-07 -8.195742e-07 -8.1762245e-07 -8.0533861e-07 -11.895449 0 576003 -11.895449 -11.895449 -1.4247995e-09 -1.8745367e-07 -1.3780859e-07 3.2098787e-07 -11.895449 0 Loop time of 0.57422 on 1 procs for 359 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8954486515 -11.8954486784 -11.8954486784 Force two-norm initial, final = 0.000779175 7.7337e-10 Force max component initial, final = 0.000517415 1.84357e-10 Final line search alpha, max atom move = 0.5 9.21783e-11 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48477 | 0.48477 | 0.48477 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 3.95 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.07 Other | | 0.06628 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576003 -11.896548 -11.896548 -13.379302 6.2198156 -10.124216 -36.233507 -11.896548 0 576100 -11.896563 -11.896563 -0.019233623 -0.92090268 -0.39122078 1.2544226 -11.896563 0 576200 -11.896563 -11.896563 -0.20161176 0.077314431 -0.42858025 -0.25356945 -11.896563 0 576300 -11.896563 -11.896563 0.010749265 0.044074557 -0.041172291 0.02934553 -11.896563 0 576400 -11.896563 -11.896563 -0.013110856 -0.025837827 -0.00058457887 -0.012910162 -11.896563 0 576500 -11.896563 -11.896563 -9.5805494e-05 9.0301235e-05 -0.00028751326 -9.0204462e-05 -11.896563 0 576600 -11.896563 -11.896563 -1.6363431e-06 -5.1288178e-06 3.042326e-06 -2.8225376e-06 -11.896563 0 576700 -11.896563 -11.896563 -4.660811e-08 -1.6682772e-08 -5.9734459e-08 -6.3407099e-08 -11.896563 0 576776 -11.896563 -11.896563 9.9593886e-09 6.1064848e-09 2.2610402e-09 2.1510641e-08 -11.896563 0 Loop time of 1.57755 on 1 procs for 773 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8965475058 -11.8965633916 -11.8965633916 Force two-norm initial, final = 0.0182365 1.14231e-11 Force max component initial, final = 0.0162861 9.66859e-12 Final line search alpha, max atom move = 1 9.66859e-12 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048979 | 0.048979 | 0.048979 | 0.0 | 3.10 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.19 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 576776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576776 -11.898643 -11.898643 -23.08558 15.352585 -18.522718 -66.086606 -11.898643 0 576800 -11.898693 -11.898693 -3.9469818 -0.77268192 -5.3965436 -5.6717199 -11.898693 0 576900 -11.898699 -11.898699 0.0076136451 -0.34029088 0.14076355 0.22236827 -11.898699 0 577000 -11.898699 -11.898699 0.10655944 0.18469696 0.015661952 0.1193194 -11.898699 0 577100 -11.898699 -11.898699 -0.0014385284 -0.02515695 0.029172602 -0.0083312377 -11.898699 0 577200 -11.898699 -11.898699 0.0014343311 0.00096149651 0.0020893736 0.0012521232 -11.898699 0 577300 -11.898699 -11.898699 2.4311694e-07 1.1895559e-07 3.9946283e-07 2.1093239e-07 -11.898699 0 577366 -11.898699 -11.898699 -9.7815497e-09 -5.5241509e-09 -1.1558034e-08 -1.2262464e-08 -11.898699 0 Loop time of 1.93548 on 1 procs for 590 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 = -11.898642793 -11.8986992421 -11.8986992421 Force two-norm initial, final = 0.03373 7.98918e-12 Force max component initial, final = 0.0297022 5.51139e-12 Final line search alpha, max atom move = 1 5.51139e-12 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 5.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.2133 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577366 -11.901673 -11.901673 -33.84228 20.354921 -27.303956 -94.577806 -11.901673 0 577400 -11.901785 -11.901785 -1.2044291 -6.3738075 4.2976221 -1.5371018 -11.901785 0 577500 -11.90179 -11.90179 -0.18032392 -0.28921098 0.47500156 -0.72676234 -11.90179 0 577600 -11.90179 -11.90179 -0.11082394 -0.12770357 -0.098342738 -0.10642551 -11.90179 0 577700 -11.90179 -11.90179 -0.010124976 -0.030157123 -0.059804062 0.059586257 -11.90179 0 577800 -11.90179 -11.90179 5.6114691e-05 0.00062325484 -0.00062650037 0.0001715896 -11.90179 0 577900 -11.90179 -11.90179 -0.00011151557 -0.00021958749 0.00022061282 -0.00033557203 -11.90179 0 578000 -11.90179 -11.90179 -1.4208232e-06 -2.3924458e-06 -3.0802192e-06 1.2101955e-06 -11.90179 0 578100 -11.90179 -11.90179 2.2005457e-07 2.8356521e-07 1.7395729e-07 2.0264121e-07 -11.90179 0 578140 -11.90179 -11.90179 8.6811607e-09 3.9174537e-08 -2.5800583e-08 1.2669528e-08 -11.90179 0 Loop time of 1.93484 on 1 procs for 774 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 = -11.9016726026 -11.9017902392 -11.9017902392 Force two-norm initial, final = 0.0482224 2.32116e-11 Force max component initial, final = 0.0425019 1.76002e-11 Final line search alpha, max atom move = 1 1.76002e-11 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5989 | 1.5989 | 1.5989 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 5.77 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.2232 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 578140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578140 -11.905517 -11.905517 -42.831451 26.472246 -36.286253 -118.68035 -11.905517 0 578200 -11.9057 -11.9057 -0.39812388 3.1390228 -11.398354 7.0649594 -11.9057 0 578300 -11.905705 -11.905705 -0.15746962 0.42446934 -0.80789582 -0.088982372 -11.905705 0 578400 -11.905705 -11.905705 -0.017652175 0.085770712 -0.015205818 -0.12352142 -11.905705 0 578500 -11.905705 -11.905705 -0.0014038981 -0.0017961588 -0.0018870417 -0.00052849386 -11.905705 0 578600 -11.905705 -11.905705 5.3181393e-05 0.0003982674 0.0002902678 -0.00052899102 -11.905705 0 578700 -11.905705 -11.905705 6.0233755e-06 4.002504e-06 4.7796664e-06 9.287956e-06 -11.905705 0 578740 -11.905705 -11.905705 -1.4520161e-06 -5.3150879e-07 1.8821961e-07 -4.0127591e-06 -11.905705 0 Loop time of 1.47148 on 1 procs for 600 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055172957 -11.9057047122 -11.9057047122 Force two-norm initial, final = 0.0608132 1.82661e-09 Force max component initial, final = 0.0533233 1.803e-09 Final line search alpha, max atom move = 1 1.803e-09 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 81.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 2.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.2256 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578740 -11.90995 -11.90995 -47.870489 33.646675 -44.26486 -132.99328 -11.90995 0 578800 -11.910187 -11.910187 5.2228511 3.8835751 5.1244276 6.6605508 -11.910187 0 578900 -11.910193 -11.910193 -0.42099608 0.34848941 0.47015744 -2.0816351 -11.910193 0 579000 -11.910194 -11.910194 -0.1827393 -0.58636571 0.43733091 -0.39918311 -11.910194 0 579100 -11.910194 -11.910194 -0.0049296716 -0.001426245 -0.012363835 -0.0009989344 -11.910194 0 579200 -11.910194 -11.910194 -0.001285484 -0.0009409376 -0.0016037523 -0.0013117621 -11.910194 0 579300 -11.910194 -11.910194 -7.9890321e-05 -9.6022596e-05 -9.2131292e-05 -5.1517076e-05 -11.910194 0 579336 -11.910194 -11.910194 9.3988614e-06 1.0159537e-05 -1.7475203e-05 3.551225e-05 -11.910194 0 Loop time of 1.92975 on 1 procs for 596 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 = -11.9099498018 -11.9101943514 -11.9101943514 Force two-norm initial, final = 0.069068 1.978e-08 Force max component initial, final = 0.05974 1.59527e-08 Final line search alpha, max atom move = 1 1.59527e-08 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063025 | 0.063025 | 0.063025 | 0.0 | 3.27 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.04 Other | | 0.2168 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579336 -11.914559 -11.914559 -48.473905 41.439706 -51.524053 -135.33737 -11.914559 0 579400 -11.914807 -11.914807 -2.8628066 -8.7192348 2.0544062 -1.9235912 -11.914807 0 579500 -11.914816 -11.914816 -0.35720772 0.91383676 -1.152895 -0.83256495 -11.914816 0 579600 -11.914817 -11.914817 -0.13358051 -0.53768506 0.13119993 0.0057435956 -11.914817 0 579700 -11.914817 -11.914817 -0.01183745 0.04039335 -0.03838985 -0.03751585 -11.914817 0 579800 -11.914817 -11.914817 -0.0011046324 -0.0071391994 -0.0029138362 0.0067391385 -11.914817 0 579900 -11.914817 -11.914817 0.016313389 0.0193189 0.015089193 0.014532073 -11.914817 0 580000 -11.914817 -11.914817 -6.7214209e-05 0.00029782872 3.3181301e-06 -0.00050278947 -11.914817 0 580002 -11.914817 -11.914817 0.0029677352 0.0012724291 0.0023031651 0.0053276114 -11.914817 0 Loop time of 2.24751 on 1 procs for 666 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 = -11.9145589044 -11.9148166859 -11.9148166859 Force two-norm initial, final = 0.0719935 2.84556e-06 Force max component initial, final = 0.0607768 2.39265e-06 Final line search alpha, max atom move = 1 2.39265e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 82.69 Neigh | 0.0041788 | 0.0041788 | 0.0041788 | 0.0 | 0.19 Comm | 0.12344 | 0.12344 | 0.12344 | 0.0 | 5.49 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.2605 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 4 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 : 580002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580002 -11.918654 -11.918654 -42.095622 48.826136 -57.017936 -118.09507 -11.918654 0 580100 -11.918852 -11.918852 0.18397474 0.10157967 0.9973569 -0.54701235 -11.918852 0 580200 -11.918853 -11.918853 0.13655207 0.14511727 0.029682564 0.23485637 -11.918853 0 580300 -11.918853 -11.918853 0.00087180728 -0.00046858823 -7.2871303e-05 0.0031568814 -11.918853 0 580365 -11.918853 -11.918853 1.9084444e-05 1.8879245e-05 1.0410821e-05 2.7963266e-05 -11.918853 0 Loop time of 1.13404 on 1 procs for 363 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.918654318 -11.9188527788 -11.9188527788 Force two-norm initial, final = 0.0664603 2.1586e-07 Force max component initial, final = 0.0530195 3.98262e-08 Final line search alpha, max atom move = 0.5 1.99131e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93585 | 0.93585 | 0.93585 | 0.0 | 82.52 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 1.86 Comm | 0.041592 | 0.041592 | 0.041592 | 0.0 | 3.67 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.01406 | 0.01406 | 0.01406 | 0.0 | 1.24 Other | | 0.1213 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 4 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 : 580365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580365 -11.921235 -11.921235 -25.681415 55.401304 -59.032325 -73.413225 -11.921235 0 580400 -11.921312 -11.921312 1.1084189 1.3367897 1.1949089 0.79355823 -11.921312 0 580500 -11.921315 -11.921315 -1.0485433 -0.50515555 -1.7651944 -0.87527985 -11.921315 0 580600 -11.921316 -11.921316 -0.16249742 -0.14547544 -0.086783505 -0.2552333 -11.921316 0 580700 -11.921316 -11.921316 -0.055713993 -0.11866723 0.19909626 -0.24757101 -11.921316 0 580800 -11.921316 -11.921316 1.0710749e-05 5.3359876e-05 -1.9679947e-05 -1.5476842e-06 -11.921316 0 580825 -11.921316 -11.921316 9.5556718e-07 4.109961e-06 -2.68058e-06 1.4373206e-06 -11.921316 0 Loop time of 1.08134 on 1 procs for 460 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9212354916 -11.9213156921 -11.9213156921 Force two-norm initial, final = 0.0508993 5.7687e-09 Force max component initial, final = 0.0329521 1.84411e-09 Final line search alpha, max atom move = 0.5 9.22057e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88347 | 0.88347 | 0.88347 | 0.0 | 81.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062356 | 0.062356 | 0.062356 | 0.0 | 5.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.1349 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580825 -11.92117 -11.92117 2.1206035 59.865247 -56.288682 2.7852452 -11.92117 0 580900 -11.921175 -11.921175 -0.0026418102 -0.0044275622 -0.0031128247 -0.00038504361 -11.921175 0 581000 -11.921175 -11.921175 -0.00022897144 -0.00014276733 -0.00039330896 -0.00015083803 -11.921175 0 581023 -11.921175 -11.921175 -8.9037421e-06 -2.8300493e-06 -9.9696966e-06 -1.391148e-05 -11.921175 0 Loop time of 0.453875 on 1 procs for 198 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9211697622 -11.9211753413 -11.9211753413 Force two-norm initial, final = 0.0369035 9.79743e-09 Force max component initial, final = 0.0268675 6.24351e-09 Final line search alpha, max atom move = 1 6.24351e-09 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37767 | 0.37767 | 0.37767 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034704 | 0.034704 | 0.034704 | 0.0 | 7.65 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.06 Other | | 0.0412 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 581023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581023 -11.91769 -11.91769 39.278921 59.756988 -47.765687 105.84546 -11.91769 0 581100 -11.917833 -11.917833 0.18093989 -0.90503921 1.4823073 -0.034448406 -11.917833 0 581200 -11.917833 -11.917833 0.18577128 0.027778777 -0.032801545 0.5623366 -11.917833 0 581300 -11.917833 -11.917833 0.0022611791 -0.001637777 0.0095825447 -0.0011612304 -11.917833 0 581400 -11.917833 -11.917833 0.00013334208 0.00042044231 9.7404377e-05 -0.00011782044 -11.917833 0 581500 -11.917833 -11.917833 3.8844005e-05 3.4000879e-05 1.4980972e-05 6.7550164e-05 -11.917833 0 581600 -11.917833 -11.917833 -1.3994009e-06 -1.1922053e-06 -1.7930529e-06 -1.2129445e-06 -11.917833 0 581674 -11.917833 -11.917833 -4.4286099e-08 -2.5963004e-08 -1.903796e-07 8.3484307e-08 -11.917833 0 Loop time of 1.50623 on 1 procs for 651 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9176903046 -11.9178329541 -11.9178329541 Force two-norm initial, final = 0.0617042 1.29736e-10 Force max component initial, final = 0.0475039 8.54747e-11 Final line search alpha, max atom move = 1 8.54747e-11 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051612 | 0.051612 | 0.051612 | 0.0 | 3.43 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.1475 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581674 -11.910993 -11.910993 74.915003 52.398662 -35.914703 208.26105 -11.910993 0 581700 -11.911468 -11.911468 -9.2588284 -3.3368971 5.0802747 -29.519863 -11.911468 0 581800 -11.911513 -11.911513 0.01157826 0.1149666 0.009597986 -0.089829804 -11.911513 0 581900 -11.911513 -11.911513 -0.0095699709 0.013696266 -0.040792346 -0.0016138326 -11.911513 0 582000 -11.911513 -11.911513 -0.0017458767 -0.0014555918 -0.0020347605 -0.0017472778 -11.911513 0 582048 -11.911513 -11.911513 0.00029567228 0.0036600261 -0.0011455077 -0.0016275016 -11.911513 0 Loop time of 1.15656 on 1 procs for 374 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9109932431 -11.9115131256 -11.9115131256 Force two-norm initial, final = 0.105028 1.97492e-06 Force max component initial, final = 0.0934861 1.64348e-06 Final line search alpha, max atom move = 1 1.64348e-06 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98839 | 0.98839 | 0.98839 | 0.0 | 85.46 Neigh | 0.0055761 | 0.0055761 | 0.0055761 | 0.0 | 0.48 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 2.17 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.04 Other | | 0.137 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 5 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 : 582048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582048 -11.902189 -11.902189 102.60502 40.050762 -23.258085 291.02239 -11.902189 0 582100 -11.903133 -11.903133 -3.7660317 -2.9965297 -3.5178286 -4.7837369 -11.903133 0 582200 -11.903148 -11.903148 0.019166195 0.28442634 0.27403172 -0.50095947 -11.903148 0 582300 -11.903148 -11.903148 0.061274967 0.12653153 0.01007645 0.047216922 -11.903148 0 582400 -11.903148 -11.903148 -0.0086090137 -0.0094926528 0.0010094408 -0.017343829 -11.903148 0 582500 -11.903148 -11.903148 -0.0017424914 -0.0017676456 -0.0017267706 -0.001733058 -11.903148 0 582557 -11.903148 -11.903148 1.9695666e-05 0.00010109683 1.3521766e-05 -5.5531603e-05 -11.903148 0 Loop time of 1.52452 on 1 procs for 509 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 = -11.9021891666 -11.9031478108 -11.9031478108 Force two-norm initial, final = 0.142597 5.29086e-08 Force max component initial, final = 0.130682 4.54222e-08 Final line search alpha, max atom move = 1 4.54222e-08 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03012 | 0.03012 | 0.03012 | 0.0 | 1.98 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.03 Other | | 0.1518 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582557 -11.892641 -11.892641 116.30608 24.480016 -13.187449 337.62567 -11.892641 0 582600 -11.893824 -11.893824 -9.4875205 -10.723626 15.732921 -33.471857 -11.893824 0 582700 -11.893869 -11.893869 1.5071829 1.7588926 0.99838635 1.7642697 -11.893869 0 582800 -11.893869 -11.893869 -0.021661123 -0.015549422 -0.24311799 0.19368405 -11.893869 0 582900 -11.893869 -11.893869 -0.034341012 -0.014537222 -0.036578823 -0.051906991 -11.893869 0 583000 -11.893869 -11.893869 -0.058436665 -0.020420448 -0.020794475 -0.13409507 -11.893869 0 583100 -11.893869 -11.893869 -0.0017494597 -0.0020570395 -0.0037264594 0.00053511972 -11.893869 0 583200 -11.893869 -11.893869 0.00059970934 0.00024432472 0.00010681641 0.0014479869 -11.893869 0 583263 -11.893869 -11.893869 -5.8387646e-08 1.2878387e-06 -1.9987726e-06 5.3577092e-07 -11.893869 0 Loop time of 1.47056 on 1 procs for 706 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.892640657 -11.8938693118 -11.8938693118 Force two-norm initial, final = 0.163879 2.43637e-08 Force max component initial, final = 0.151684 5.02228e-09 Final line search alpha, max atom move = 0.5 2.51114e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 82.95 Neigh | 0.036361 | 0.036361 | 0.036361 | 0.0 | 2.47 Comm | 0.06068 | 0.06068 | 0.06068 | 0.0 | 4.13 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1526 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 8 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 : 583263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583263 -11.8833 -11.8833 117.83181 9.4081817 -5.9598718 350.04711 -11.8833 0 583300 -11.884517 -11.884517 1.4385331 2.0070942 10.065096 -7.7565905 -11.884517 0 583400 -11.884582 -11.884582 -0.6287593 -1.5870121 0.41429344 -0.71355922 -11.884582 0 583500 -11.884582 -11.884582 -0.22250928 0.031975257 -0.14974286 -0.54976024 -11.884582 0 583600 -11.884582 -11.884582 -0.052446503 -0.086335503 -0.061777509 -0.0092264976 -11.884582 0 583700 -11.884582 -11.884582 -0.0012533117 0.00021700353 -0.0041634029 0.00018646419 -11.884582 0 583800 -11.884582 -11.884582 -0.00094927222 -0.0042521035 0.001264547 0.00013973989 -11.884582 0 583900 -11.884582 -11.884582 -5.082007e-06 -1.3740931e-05 -2.5374594e-05 2.3869504e-05 -11.884582 0 583969 -11.884582 -11.884582 -5.4089244e-09 4.1612137e-06 -3.6222118e-06 -5.5522869e-07 -11.884582 0 Loop time of 1.61879 on 1 procs for 706 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.88329999 -11.8845824606 -11.8845824606 Force two-norm initial, final = 0.169211 3.94963e-09 Force max component initial, final = 0.157353 1.87188e-09 Final line search alpha, max atom move = 0.5 9.35942e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 84.55 Neigh | 0.010203 | 0.010203 | 0.010203 | 0.0 | 0.63 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 3.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.176 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 8 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 : 583969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583969 -11.874701 -11.874701 111.57585 -0.78990481 -1.8724219 337.38987 -11.874701 0 584000 -11.875808 -11.875808 5.5623449 21.939379 29.276594 -34.528938 -11.875808 0 584100 -11.875878 -11.875878 -2.5997376 -2.6168918 -2.7205477 -2.4617735 -11.875878 0 584200 -11.875879 -11.875879 -0.019187502 0.047518376 -0.25600245 0.15092157 -11.875879 0 584300 -11.875879 -11.875879 0.033220763 0.022636195 0.049150795 0.027875299 -11.875879 0 584400 -11.875879 -11.875879 -0.0022658821 -0.0056801842 -0.0082364333 0.0071189712 -11.875879 0 584500 -11.875879 -11.875879 1.59967e-05 5.3164746e-05 9.3482663e-05 -9.865731e-05 -11.875879 0 584600 -11.875879 -11.875879 -9.9569618e-06 -1.2992178e-05 -1.7123854e-05 2.4514699e-07 -11.875879 0 584677 -11.875879 -11.875879 9.8127373e-08 9.5340622e-08 9.7150862e-08 1.0189064e-07 -11.875879 0 Loop time of 1.75868 on 1 procs for 708 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8747009348 -11.8758786636 -11.8758786636 Force two-norm initial, final = 0.162784 1.46521e-10 Force max component initial, final = 0.151754 4.5827e-11 Final line search alpha, max atom move = 0.5 2.29135e-11 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4333 | 1.4333 | 1.4333 | 0.0 | 81.50 Neigh | 0.018448 | 0.018448 | 0.018448 | 0.0 | 1.05 Comm | 0.087626 | 0.087626 | 0.087626 | 0.0 | 4.98 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.2183 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 584677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584677 -11.867064 -11.867064 101.02996 -7.8183736 0.3000597 310.60819 -11.867064 0 584700 -11.867958 -11.867958 -10.031097 14.745503 -32.32441 -12.514385 -11.867958 0 584800 -11.868047 -11.868047 2.5206299 1.9992456 4.1580018 1.4046424 -11.868047 0 584900 -11.868049 -11.868049 1.1120223 1.1377753 0.55504787 1.6432437 -11.868049 0 585000 -11.86805 -11.86805 0.56338228 0.43915952 0.81351778 0.43746953 -11.86805 0 585100 -11.86805 -11.86805 0.052140939 0.031698461 0.047780846 0.076943509 -11.86805 0 585200 -11.86805 -11.86805 9.4873169e-05 0.000178918 0.00023038431 -0.0001246828 -11.86805 0 585300 -11.86805 -11.86805 3.1390174e-05 3.8866597e-05 1.1177281e-05 4.4126643e-05 -11.86805 0 585400 -11.86805 -11.86805 -1.4780885e-06 -1.3262614e-06 -1.5835503e-06 -1.5244539e-06 -11.86805 0 585418 -11.86805 -11.86805 -2.8609533e-08 2.6666659e-08 4.2771653e-09 -1.1677242e-07 -11.86805 0 Loop time of 1.74186 on 1 procs for 741 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8670636911 -11.868050242 -11.868050242 Force two-norm initial, final = 0.149646 1.06805e-10 Force max component initial, final = 0.13979 5.25524e-11 Final line search alpha, max atom move = 1 5.25524e-11 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 84.88 Neigh | 0.0058503 | 0.0058503 | 0.0058503 | 0.0 | 0.34 Comm | 0.059012 | 0.059012 | 0.059012 | 0.0 | 3.39 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1975 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 4 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 : 585418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585418 -11.866836 -11.866836 14.368781 3.5817133 -4.6211718 44.145803 -11.866836 0 585500 -11.866858 -11.866858 -0.14503655 -0.17296797 -0.12882213 -0.13331956 -11.866858 0 585600 -11.866858 -11.866858 -0.045881772 -0.0023591839 -0.18580306 0.050516929 -11.866858 0 585700 -11.866858 -11.866858 -0.00025304094 -0.0056222412 -0.00063107455 0.0054941929 -11.866858 0 585773 -11.866858 -11.866858 1.8560746e-07 -3.3671891e-07 1.2565712e-06 -3.6302988e-07 -11.866858 0 Loop time of 0.725595 on 1 procs for 355 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8668357754 -11.8668581089 -11.8668581089 Force two-norm initial, final = 0.021402 5.59518e-08 Force max component initial, final = 0.0198791 1.16266e-08 Final line search alpha, max atom move = 0.5 5.81328e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59363 | 0.59363 | 0.59363 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037125 | 0.037125 | 0.037125 | 0.0 | 5.12 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.09435 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585773 -11.859265 -11.859265 89.500413 -9.7503189 0.66120939 277.59035 -11.859265 0 585800 -11.859997 -11.859997 12.406986 9.2217737 11.176611 16.822574 -11.859997 0 585900 -11.860047 -11.860047 -0.62761108 0.1109687 -3.1756417 1.1818398 -11.860047 0 586000 -11.860048 -11.860048 -0.43941499 -0.65205672 -0.89240247 0.22621423 -11.860048 0 586100 -11.860048 -11.860048 0.007611562 0.01926638 -0.27252647 0.27609477 -11.860048 0 586200 -11.860048 -11.860048 0.023578026 -0.016988189 -0.043650431 0.1313727 -11.860048 0 586300 -11.860048 -11.860048 -0.037033452 -0.011291084 -0.042220697 -0.057588576 -11.860048 0 586400 -11.860048 -11.860048 0.011458145 0.028347664 0.014795925 -0.0087691552 -11.860048 0 586500 -11.860048 -11.860048 0.00020896595 0.0005559523 0.003015507 -0.0029445615 -11.860048 0 586533 -11.860048 -11.860048 1.3245358e-06 -1.6099917e-05 -1.8420337e-05 3.8493862e-05 -11.860048 0 Loop time of 1.37975 on 1 procs for 760 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8592650639 -11.8600476949 -11.8600476949 Force two-norm initial, final = 0.133521 5.27822e-08 Force max component initial, final = 0.125012 1.73354e-08 Final line search alpha, max atom move = 0.5 8.66769e-09 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 82.53 Neigh | 0.0079317 | 0.0079317 | 0.0079317 | 0.0 | 0.57 Comm | 0.061339 | 0.061339 | 0.061339 | 0.0 | 4.45 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1706 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 6 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 : 586533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586533 -11.853702 -11.853702 75.040333 -13.18409 1.4639693 236.84112 -11.853702 0 586600 -11.854275 -11.854275 1.4333027 5.1230738 -1.6924405 0.86927463 -11.854275 0 586700 -11.854279 -11.854279 0.40637587 0.35449047 2.2714288 -1.4067917 -11.854279 0 586800 -11.854279 -11.854279 0.072916393 0.22122514 0.025234952 -0.027710912 -11.854279 0 586900 -11.854279 -11.854279 0.0074023164 0.017739023 -0.0048691471 0.0093370732 -11.854279 0 587000 -11.854279 -11.854279 0.0035420575 0.0053619532 0.0013364074 0.0039278118 -11.854279 0 587100 -11.854279 -11.854279 1.7336448e-06 -2.3098312e-06 4.8261798e-06 2.6845859e-06 -11.854279 0 587200 -11.854279 -11.854279 6.8049201e-07 4.7097781e-09 1.0585859e-06 9.7818038e-07 -11.854279 0 587300 -11.854279 -11.854279 1.7882464e-10 5.2966866e-10 -1.757441e-10 1.8254936e-10 -11.854279 0 587307 -11.854279 -11.854279 -2.3612892e-11 -3.0091466e-10 4.5794245e-10 -2.2786647e-10 -11.854279 0 Loop time of 2.62342 on 1 procs for 774 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 = -11.8537024196 -11.8542792696 -11.8542792696 Force two-norm initial, final = 0.113947 3.37165e-13 Force max component initial, final = 0.106715 2.06421e-13 Final line search alpha, max atom move = 1 2.06421e-13 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1435 | 2.1435 | 2.1435 | 0.0 | 81.71 Neigh | 0.012628 | 0.012628 | 0.012628 | 0.0 | 0.48 Comm | 0.068139 | 0.068139 | 0.068139 | 0.0 | 2.60 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.398 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 9 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 : 587307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587307 -11.849114 -11.849114 60.940533 -14.284138 0.71187901 196.39386 -11.849114 0 587400 -11.849515 -11.849515 0.04863553 0.34680158 0.80500244 -1.0058974 -11.849515 0 587500 -11.849516 -11.849516 -0.45351154 -0.35193623 -0.62934143 -0.37925697 -11.849516 0 587600 -11.849517 -11.849517 -0.62261981 -0.72568625 -0.72817771 -0.41399547 -11.849517 0 587700 -11.849517 -11.849517 -0.02946872 -0.024043559 -0.046311591 -0.01805101 -11.849517 0 587800 -11.849517 -11.849517 -0.00059715966 -0.0024417767 0.00012996342 0.00052033431 -11.849517 0 587900 -11.849517 -11.849517 1.2717974e-05 3.9461823e-05 -1.998632e-05 1.8678419e-05 -11.849517 0 588000 -11.849517 -11.849517 4.8291799e-07 5.5798457e-06 -8.7052681e-06 4.5741764e-06 -11.849517 0 588100 -11.849517 -11.849517 -2.4171502e-07 -1.4354197e-07 -1.1705036e-07 -4.6455271e-07 -11.849517 0 588200 -11.849517 -11.849517 1.7133857e-07 2.5008717e-07 2.0618986e-07 5.7738687e-08 -11.849517 0 588268 -11.849517 -11.849517 -1.200673e-07 -8.4912442e-08 -9.7134713e-08 -1.7815476e-07 -11.849517 0 Loop time of 3.23097 on 1 procs for 961 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 = -11.8491143474 -11.8495166161 -11.8495166161 Force two-norm initial, final = 0.0945187 1.0572e-10 Force max component initial, final = 0.0885304 8.03086e-11 Final line search alpha, max atom move = 1 8.03086e-11 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7262 | 2.7262 | 2.7262 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 3.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.04 Other | | 0.3993 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588268 -11.845452 -11.845452 48.500602 -12.724646 0.87822201 157.34823 -11.845452 0 588300 -11.845699 -11.845699 6.3076099 5.5506571 8.2033762 5.1687964 -11.845699 0 588400 -11.845714 -11.845714 0.031706993 0.013664994 0.099445073 -0.017989087 -11.845714 0 588500 -11.845714 -11.845714 0.00020974165 2.2549305e-05 -0.00022267131 0.00082934696 -11.845714 0 588600 -11.845714 -11.845714 -0.0005065195 -0.00061561915 -0.0002089111 -0.00069502826 -11.845714 0 588623 -11.845714 -11.845714 -7.1928586e-08 1.7578602e-06 -6.0905574e-07 -1.3645902e-06 -11.845714 0 Loop time of 1.2195 on 1 procs for 355 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8454522291 -11.8457137515 -11.8457137515 Force two-norm initial, final = 0.0757201 2.11071e-08 Force max component initial, final = 0.0709564 5.58372e-09 Final line search alpha, max atom move = 0.5 2.79186e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 82.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024292 | 0.024292 | 0.024292 | 0.0 | 1.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.016097 | 0.016097 | 0.016097 | 0.0 | 1.32 Other | | 0.1738 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 588623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588623 -11.842669 -11.842669 36.073574 -11.596376 1.0109904 118.80611 -11.842669 0 588700 -11.842822 -11.842822 -0.94602119 -1.6604682 -0.552826 -0.6247694 -11.842822 0 588800 -11.842822 -11.842822 0.15668731 0.39038081 0.15193736 -0.072256241 -11.842822 0 588900 -11.842822 -11.842822 0.043787623 0.082785117 0.063174062 -0.01459631 -11.842822 0 589000 -11.842822 -11.842822 -0.064796817 -0.015299849 -0.070774722 -0.10831588 -11.842822 0 589100 -11.842822 -11.842822 -0.003145462 -0.0033262995 -0.00068420309 -0.0054258834 -11.842822 0 589200 -11.842822 -11.842822 3.4123127e-06 -3.2109846e-05 -1.5709018e-05 5.8055802e-05 -11.842822 0 589300 -11.842822 -11.842822 1.8048733e-06 1.850807e-06 2.0174175e-06 1.5463954e-06 -11.842822 0 589400 -11.842822 -11.842822 -4.419414e-08 1.7826268e-08 -1.1865703e-07 -3.175166e-08 -11.842822 0 589460 -11.842822 -11.842822 -1.6135166e-09 -7.0693818e-10 -4.7489406e-09 6.1532887e-10 -11.842822 0 Loop time of 2.51681 on 1 procs for 837 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 = -11.8426694341 -11.8428218617 -11.8428218617 Force two-norm initial, final = 0.0572572 2.64652e-12 Force max component initial, final = 0.0535925 2.14267e-12 Final line search alpha, max atom move = 1 2.14267e-12 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1647 | 2.1647 | 2.1647 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076373 | 0.076373 | 0.076373 | 0.0 | 3.03 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.03 Other | | 0.2746 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589460 -11.840725 -11.840725 25.13119 -8.0189881 0.38657547 83.025984 -11.840725 0 589500 -11.840798 -11.840798 -5.1245101 3.3416917 -6.0360685 -12.679153 -11.840798 0 589600 -11.8408 -11.8408 -0.098224997 0.02210926 -0.42223505 0.1054508 -11.8408 0 589700 -11.8408 -11.8408 -0.12111636 -0.1590661 -0.38774463 0.18346166 -11.8408 0 589800 -11.8408 -11.8408 -0.0056997647 -0.026998811 -0.0077633793 0.017662897 -11.8408 0 589900 -11.8408 -11.8408 -0.00011679374 -1.1930276e-05 -0.00048023001 0.00014177906 -11.8408 0 590000 -11.8408 -11.8408 1.1016342e-07 -1.0522349e-07 1.2348667e-08 4.2336508e-07 -11.8408 0 590015 -11.8408 -11.8408 1.819442e-08 8.7695888e-08 -1.1255289e-07 7.9440263e-08 -11.8408 0 Loop time of 1.7127 on 1 procs for 555 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8407245463 -11.840799897 -11.840799897 Force two-norm initial, final = 0.0399816 7.47766e-11 Force max component initial, final = 0.0374613 5.07917e-11 Final line search alpha, max atom move = 1 5.07917e-11 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 2.65 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.03 Other | | 0.2537 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590015 -11.839592 -11.839592 14.282697 -5.0224778 0.2065472 47.664022 -11.839592 0 590100 -11.839618 -11.839618 -0.17340804 0.25450039 -0.41087796 -0.36384655 -11.839618 0 590200 -11.839618 -11.839618 -0.036178416 -0.030573708 -0.027453191 -0.050508348 -11.839618 0 590300 -11.839618 -11.839618 -0.0088713246 -0.010837491 -0.0053150271 -0.010461456 -11.839618 0 590400 -11.839618 -11.839618 0.00049899276 0.0010237761 0.00026877664 0.00020442556 -11.839618 0 590500 -11.839618 -11.839618 1.5166075e-05 -3.5274369e-05 2.8135198e-05 5.2637395e-05 -11.839618 0 590600 -11.839618 -11.839618 2.4579852e-09 2.0148954e-09 4.3300086e-09 1.0290517e-09 -11.839618 0 590622 -11.839618 -11.839618 -7.1109166e-10 -1.2634665e-09 -1.9664401e-09 1.0966316e-09 -11.839618 0 Loop time of 1.85469 on 1 procs for 607 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 = -11.8395922517 -11.8396180455 -11.8396180455 Force two-norm initial, final = 0.0229874 1.3603e-12 Force max component initial, final = 0.0215097 8.87489e-13 Final line search alpha, max atom move = 1 8.87489e-13 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5792 | 1.5792 | 1.5792 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064486 | 0.064486 | 0.064486 | 0.0 | 3.48 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.03 Other | | 0.2102 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590622 -11.839259 -11.839259 5.3419817 0.70098649 0.075590634 15.249368 -11.839259 0 590700 -11.839261 -11.839261 0.0036459837 -0.040666296 0.03320596 0.018398287 -11.839261 0 590800 -11.839261 -11.839261 -9.0181081e-05 0.00013348247 1.7693523e-05 -0.00042171923 -11.839261 0 590900 -11.839261 -11.839261 4.6122655e-07 -2.9148212e-06 1.8413864e-06 2.4571145e-06 -11.839261 0 590991 -11.839261 -11.839261 1.2478225e-08 1.5760053e-08 2.3365711e-08 -1.6910893e-09 -11.839261 0 Loop time of 1.08462 on 1 procs for 369 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8392585643 -11.8392610821 -11.8392610821 Force two-norm initial, final = 0.0072889 4.50778e-11 Force max component initial, final = 0.00688239 1.05458e-11 Final line search alpha, max atom move = 0.5 5.27292e-12 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93995 | 0.93995 | 0.93995 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 1.95 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.123 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 590991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590991 -11.839716 -11.839716 -4.978435 2.0281487 0.33047373 -17.293927 -11.839716 0 591000 -11.839719 -11.839719 0.62620483 0.41488638 2.0790663 -0.61533814 -11.839719 0 591100 -11.839719 -11.839719 -0.0046303066 -0.02350324 -0.018633141 0.028245461 -11.839719 0 591200 -11.839719 -11.839719 -0.00033347474 -0.00086823998 -0.0003781475 0.00024596326 -11.839719 0 591226 -11.839719 -11.839719 0.0001769819 0.00019666158 0.00018928926 0.00014499485 -11.839719 0 Loop time of 0.727143 on 1 procs for 235 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8397157205 -11.8397193714 -11.8397193714 Force two-norm initial, final = 0.00838042 1.71187e-07 Force max component initial, final = 0.00780542 8.87575e-08 Final line search alpha, max atom move = 1 8.87575e-08 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67252 | 0.67252 | 0.67252 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013935 | 0.013935 | 0.013935 | 0.0 | 1.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Other | | 0.04035 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591226 -11.840968 -11.840968 -15.501586 4.4443343 -0.5938654 -50.355227 -11.840968 0 591300 -11.840996 -11.840996 -2.0213974 -2.6214501 0.22970733 -3.6724494 -11.840996 0 591400 -11.840997 -11.840997 -0.17844149 0.023506655 -0.28583345 -0.27299768 -11.840997 0 591500 -11.840997 -11.840997 -0.014092237 -0.11141074 0.20132227 -0.13218824 -11.840997 0 591600 -11.840997 -11.840997 -0.012856121 -0.03328438 0.043035682 -0.048319665 -11.840997 0 591700 -11.840997 -11.840997 -0.004610399 -0.00033548159 -0.0091568903 -0.004338825 -11.840997 0 591800 -11.840997 -11.840997 2.3480047e-05 0.00014938069 6.6619809e-05 -0.00014556035 -11.840997 0 591900 -11.840997 -11.840997 7.5011156e-05 3.0365669e-05 0.00012113053 7.353727e-05 -11.840997 0 591931 -11.840997 -11.840997 1.7007907e-07 -4.8230866e-06 -9.4222591e-06 1.4755583e-05 -11.840997 0 Loop time of 2.18799 on 1 procs for 705 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8409676642 -11.8409971429 -11.8409971429 Force two-norm initial, final = 0.0242045 1.82763e-08 Force max component initial, final = 0.0227264 6.6595e-09 Final line search alpha, max atom move = 1 6.6595e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057757 | 0.057757 | 0.057757 | 0.0 | 2.64 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.1865 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591931 -11.843034 -11.843034 -25.488066 6.3213885 -0.91750255 -81.868083 -11.843034 0 592000 -11.84311 -11.84311 -0.75637053 -4.7478022 0.36877032 2.1099203 -11.84311 0 592100 -11.843113 -11.843113 0.79253179 1.0533225 0.96759081 0.35668207 -11.843113 0 592200 -11.843113 -11.843113 -0.0029217218 -0.34508219 0.057766373 0.27855065 -11.843113 0 592300 -11.843113 -11.843113 0.00020649529 -0.097582626 0.11183207 -0.013629961 -11.843113 0 592400 -11.843113 -11.843113 -3.4591718e-06 -2.6275925e-06 1.3242957e-06 -9.0742186e-06 -11.843113 0 592413 -11.843113 -11.843113 -5.83372e-08 -1.9978092e-06 2.3542288e-07 1.5873747e-06 -11.843113 0 Loop time of 1.46574 on 1 procs for 482 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.843033707 -11.8431133553 -11.8431133553 Force two-norm initial, final = 0.0393292 5.85964e-09 Force max component initial, final = 0.0369448 1.52017e-09 Final line search alpha, max atom move = 0.5 7.60084e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075945 | 0.075945 | 0.075945 | 0.0 | 5.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.1126 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592413 -11.845949 -11.845949 -33.974191 10.136216 -0.46037534 -111.59841 -11.845949 0 592500 -11.846101 -11.846101 -0.38596632 -0.46934329 -0.54377942 -0.14477625 -11.846101 0 592600 -11.846101 -11.846101 0.0011592151 0.031071113 -0.0082183902 -0.019375078 -11.846101 0 592700 -11.846101 -11.846101 -0.0012273819 0.0056680352 -0.018397772 0.0090475906 -11.846101 0 592775 -11.846101 -11.846101 3.9136594e-05 3.6888922e-05 3.5217611e-05 4.530325e-05 -11.846101 0 Loop time of 1.12763 on 1 procs for 362 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8459485411 -11.8461014919 -11.8461014919 Force two-norm initial, final = 0.0537375 2.40047e-07 Force max component initial, final = 0.0503521 5.73739e-08 Final line search alpha, max atom move = 0.5 2.86869e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93425 | 0.93425 | 0.93425 | 0.0 | 82.85 Neigh | 0.0042331 | 0.0042331 | 0.0042331 | 0.0 | 0.38 Comm | 0.053803 | 0.053803 | 0.053803 | 0.0 | 4.77 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.03 Other | | 0.1349 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 4 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 : 592775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592775 -11.849754 -11.849754 -44.636356 10.464699 -1.5090436 -142.86472 -11.849754 0 592800 -11.849984 -11.849984 13.377819 11.895855 19.679748 8.5578538 -11.849984 0 592900 -11.850007 -11.850007 -0.71628166 0.85953357 -3.5859739 0.57759532 -11.850007 0 593000 -11.850008 -11.850008 -0.45542798 0.22194036 -0.40401853 -1.1842058 -11.850008 0 593100 -11.850008 -11.850008 0.24810014 0.31171722 0.45105336 -0.018470158 -11.850008 0 593200 -11.850008 -11.850008 0.0219083 0.02048482 0.015697033 0.029543049 -11.850008 0 593300 -11.850008 -11.850008 3.5460793e-06 4.5444175e-05 -7.6542235e-05 4.1736297e-05 -11.850008 0 593400 -11.850008 -11.850008 1.0701874e-07 -3.6632896e-08 2.223562e-07 1.3533292e-07 -11.850008 0 593484 -11.850008 -11.850008 -1.8658207e-09 -2.1864871e-09 -2.0647699e-09 -1.346205e-09 -11.850008 0 Loop time of 2.21849 on 1 procs for 709 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8497539468 -11.8500077495 -11.8500077495 Force two-norm initial, final = 0.0686917 2.03178e-12 Force max component initial, final = 0.0644431 9.85931e-13 Final line search alpha, max atom move = 1 9.85931e-13 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8602 | 1.8602 | 1.8602 | 0.0 | 83.85 Neigh | 0.031909 | 0.031909 | 0.031909 | 0.0 | 1.44 Comm | 0.091516 | 0.091516 | 0.091516 | 0.0 | 4.13 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.016433 | 0.016433 | 0.016433 | 0.0 | 0.74 Other | | 0.2182 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 13 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 : 593484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593484 -11.854495 -11.854495 -55.118289 10.80117 -2.3661855 -173.78985 -11.854495 0 593500 -11.854811 -11.854811 -21.87839 -23.754091 -4.648383 -37.232695 -11.854811 0 593600 -11.854874 -11.854874 0.65057114 3.8495227 4.8697434 -6.7675526 -11.854874 0 593700 -11.854876 -11.854876 -0.79909042 -0.49400095 -0.79360203 -1.1096683 -11.854876 0 593800 -11.854877 -11.854877 0.20775868 0.10501382 -0.15349805 0.67176027 -11.854877 0 593900 -11.854877 -11.854877 -0.086704824 -0.10034563 -0.079468144 -0.080300695 -11.854877 0 594000 -11.854877 -11.854877 0.023764769 0.020987382 0.029591275 0.02071565 -11.854877 0 594100 -11.854877 -11.854877 -0.0052725702 -0.0030303777 -0.0068204438 -0.005966889 -11.854877 0 594200 -11.854877 -11.854877 0.00079154045 0.0018120333 0.00063413965 -7.1551568e-05 -11.854877 0 594300 -11.854877 -11.854877 -2.1623568e-05 -1.7272368e-05 -2.3101063e-05 -2.4497273e-05 -11.854877 0 594400 -11.854877 -11.854877 2.9762994e-08 5.4831837e-08 -7.5074017e-08 1.0953116e-07 -11.854877 0 594466 -11.854877 -11.854877 5.7254537e-10 -3.1769697e-09 1.0415235e-08 -5.5206296e-09 -11.854877 0 Loop time of 3.10941 on 1 procs for 982 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 = -11.8544953625 -11.8548766324 -11.8548766324 Force two-norm initial, final = 0.0835104 1.63153e-11 Force max component initial, final = 0.0783677 4.69494e-12 Final line search alpha, max atom move = 1 4.69494e-12 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5941 | 2.5941 | 2.5941 | 0.0 | 83.43 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 0.55 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 3.45 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.03 Other | | 0.3896 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 14 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 : 594466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594466 -11.860224 -11.860224 -64.544081 10.398377 -1.3277678 -202.70285 -11.860224 0 594500 -11.860714 -11.860714 -13.074977 -14.755155 0.54961711 -25.019393 -11.860714 0 594600 -11.860752 -11.860752 1.1897661 0.38377328 -0.90977896 4.0953039 -11.860752 0 594700 -11.860755 -11.860755 -0.56245133 -0.11793891 0.68161277 -2.2510278 -11.860755 0 594800 -11.860755 -11.860755 0.22507857 0.0092511247 -0.24717174 0.91315632 -11.860755 0 594900 -11.860755 -11.860755 0.00524199 0.0034077048 0.0068151656 0.0055030995 -11.860755 0 595000 -11.860755 -11.860755 1.8556269e-05 2.0309055e-05 2.1141709e-05 1.4218044e-05 -11.860755 0 595086 -11.860755 -11.860755 -7.8585799e-08 -9.6825383e-08 -6.1660859e-08 -7.7271157e-08 -11.860755 0 Loop time of 1.96658 on 1 procs for 620 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.860223839 -11.8607553364 -11.8607553364 Force two-norm initial, final = 0.0974309 1.99526e-10 Force max component initial, final = 0.0913697 4.36224e-11 Final line search alpha, max atom move = 0.5 2.18112e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6189 | 1.6189 | 1.6189 | 0.0 | 82.32 Neigh | 0.056803 | 0.056803 | 0.056803 | 0.0 | 2.89 Comm | 0.050494 | 0.050494 | 0.050494 | 0.0 | 2.57 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.03 Other | | 0.2395 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 18 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 : 595086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595086 -11.866972 -11.866972 -73.55482 9.3169896 -0.053102385 -229.92835 -11.866972 0 595100 -11.867545 -11.867545 8.3671103 5.7335494 -27.631984 46.999765 -11.867545 0 595200 -11.867673 -11.867673 1.2303525 4.8536942 -1.6075812 0.4449446 -11.867673 0 595300 -11.867673 -11.867673 0.025827584 -0.0020632634 0.053436468 0.026109546 -11.867673 0 595400 -11.867673 -11.867673 -3.0351817e-05 0.00039139365 -4.6302131e-06 -0.00047781889 -11.867673 0 595441 -11.867673 -11.867673 3.9935263e-06 4.5392549e-06 2.1040561e-05 -1.3599237e-05 -11.867673 0 Loop time of 0.724942 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8669721468 -11.8676733908 -11.8676733908 Force two-norm initial, final = 0.11058 4.31005e-07 Force max component initial, final = 0.103594 9.23099e-08 Final line search alpha, max atom move = 0.5 4.6155e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55901 | 0.55901 | 0.55901 | 0.0 | 77.11 Neigh | 0.06191 | 0.06191 | 0.06191 | 0.0 | 8.54 Comm | 0.034561 | 0.034561 | 0.034561 | 0.0 | 4.77 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.05 Other | | 0.06899 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 26 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 : 595441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595441 -11.874744 -11.874744 -84.13279 3.9172689 -0.07403891 -256.2416 -11.874744 0 595500 -11.875615 -11.875615 -11.068907 -3.5785903 -7.7149697 -21.913162 -11.875615 0 595600 -11.87563 -11.87563 0.31744145 0.13902279 0.17625268 0.63704887 -11.87563 0 595700 -11.87563 -11.87563 -0.29992689 -0.3403592 -0.32765561 -0.23176586 -11.87563 0 595800 -11.87563 -11.87563 0.027455026 -0.012665609 0.055925175 0.039105511 -11.87563 0 595900 -11.87563 -11.87563 0.001925607 -0.0022317142 0.0017212028 0.0062873325 -11.87563 0 596000 -11.87563 -11.87563 1.2912144e-05 1.4841218e-05 -2.590743e-05 4.9802646e-05 -11.87563 0 596100 -11.87563 -11.87563 3.6409504e-07 9.7294774e-07 -9.3048006e-08 2.123854e-07 -11.87563 0 596200 -11.87563 -11.87563 1.2095794e-07 1.7859562e-07 7.3579936e-08 1.1069825e-07 -11.87563 0 596300 -11.87563 -11.87563 -1.9663238e-09 -2.3742393e-08 8.9633015e-09 8.8801202e-09 -11.87563 0 596400 -11.87563 -11.87563 -5.8277244e-09 -1.8338661e-08 1.8532535e-08 -1.7677047e-08 -11.87563 0 596440 -11.87563 -11.87563 -8.1511792e-10 -2.9791471e-09 2.6680546e-09 -2.1342612e-09 -11.87563 0 Loop time of 2.99223 on 1 procs for 999 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 = -11.8747444314 -11.8756296346 -11.8756296346 Force two-norm initial, final = 0.123199 3.90136e-12 Force max component initial, final = 0.11539 1.34068e-12 Final line search alpha, max atom move = 1 1.34068e-12 Iterations, force evaluations = 999 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4345 | 2.4345 | 2.4345 | 0.0 | 81.36 Neigh | 0.008004 | 0.008004 | 0.008004 | 0.0 | 0.27 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 4.82 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.04 Other | | 0.4041 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 7 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 : 596440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596440 -11.883455 -11.883455 -90.307286 -1.1538034 3.3650998 -273.13315 -11.883455 0 596500 -11.884456 -11.884456 7.6698494 -12.908526 2.1711276 33.746947 -11.884456 0 596600 -11.884498 -11.884498 0.88571473 0.7069667 1.061645 0.88853252 -11.884498 0 596700 -11.884498 -11.884498 0.044070027 0.027050519 0.058042735 0.047116826 -11.884498 0 596800 -11.884498 -11.884498 -1.1141725e-05 0.0014037316 -0.0003309578 -0.001106199 -11.884498 0 596900 -11.884498 -11.884498 1.0499643e-05 -6.4546717e-05 1.38613e-05 8.2184345e-05 -11.884498 0 597000 -11.884498 -11.884498 2.2801896e-09 -4.9268085e-09 3.2501774e-09 8.5171998e-09 -11.884498 0 597100 -11.884498 -11.884498 -1.9318871e-10 -8.2387352e-10 -1.4786461e-10 3.9217202e-10 -11.884498 0 597156 -11.884498 -11.884498 -6.4979297e-10 -7.3974432e-10 6.4200788e-10 -1.8516425e-09 -11.884498 0 Loop time of 2.23927 on 1 procs for 716 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 = -11.883455334 -11.8844984333 -11.8844984333 Force two-norm initial, final = 0.131621 9.5476e-13 Force max component initial, final = 0.122926 8.33388e-13 Final line search alpha, max atom move = 1 8.33388e-13 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 81.42 Neigh | 0.047269 | 0.047269 | 0.047269 | 0.0 | 2.11 Comm | 0.098754 | 0.098754 | 0.098754 | 0.0 | 4.41 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.269 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 24 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 : 597156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597156 -11.892856 -11.892856 -97.316631 -10.519088 5.0128573 -286.44366 -11.892856 0 597200 -11.893967 -11.893967 -4.6926048 -14.435982 -20.256199 20.614366 -11.893967 0 597300 -11.894007 -11.894007 0.088196478 -0.029274007 -0.15618243 0.45004588 -11.894007 0 597400 -11.894007 -11.894007 0.013373148 0.062288766 -0.0017972647 -0.020372058 -11.894007 0 597500 -11.894007 -11.894007 0.00054502909 -0.0021973147 0.018293875 -0.014461473 -11.894007 0 597593 -11.894007 -11.894007 0.0033463291 -0.0039224947 0.0042191243 0.0097423577 -11.894007 0 Loop time of 1.36158 on 1 procs for 437 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 = -11.8928556738 -11.894006596 -11.894006596 Force two-norm initial, final = 0.138123 5.6036e-06 Force max component initial, final = 0.128839 4.3823e-06 Final line search alpha, max atom move = 1 4.3823e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 81.16 Neigh | 0.049036 | 0.049036 | 0.049036 | 0.0 | 3.60 Comm | 0.058527 | 0.058527 | 0.058527 | 0.0 | 4.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.03 Other | | 0.1484 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 13 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 : 597593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597593 -11.902474 -11.902474 -95.809764 -21.21833 12.101971 -278.31293 -11.902474 0 597600 -11.903233 -11.903233 10.117581 -22.592427 8.4696702 44.475499 -11.903233 0 597700 -11.903594 -11.903594 -1.1303993 -2.2357991 -0.48559213 -0.66980651 -11.903594 0 597800 -11.903595 -11.903595 -0.050838371 -0.034976534 0.016649471 -0.13418805 -11.903595 0 597900 -11.903595 -11.903595 0.11982561 0.099089546 0.16894427 0.091443027 -11.903595 0 598000 -11.903595 -11.903595 -0.022484746 -0.023353962 -0.021566981 -0.022533296 -11.903595 0 598100 -11.903595 -11.903595 0.00030723456 0.00058989076 0.00051720944 -0.0001853965 -11.903595 0 598200 -11.903595 -11.903595 3.5944541e-06 -2.753219e-05 2.4000926e-05 1.4314626e-05 -11.903595 0 598300 -11.903595 -11.903595 2.2529263e-07 2.2209022e-07 2.3796144e-07 2.1582622e-07 -11.903595 0 598400 -11.903595 -11.903595 -4.2495311e-09 -7.8254938e-10 -1.035778e-08 -1.6082642e-09 -11.903595 0 598457 -11.903595 -11.903595 -4.1177907e-10 -3.2805404e-10 -8.0108188e-10 -1.0620129e-10 -11.903595 0 Loop time of 2.66155 on 1 procs for 864 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 = -11.9024738821 -11.9035950413 -11.9035950413 Force two-norm initial, final = 0.134935 4.22145e-13 Force max component initial, final = 0.125104 3.59889e-13 Final line search alpha, max atom move = 1 3.59889e-13 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.293 | 2.293 | 2.293 | 0.0 | 86.15 Neigh | 0.035378 | 0.035378 | 0.035378 | 0.0 | 1.33 Comm | 0.07122 | 0.07122 | 0.07122 | 0.0 | 2.68 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.04 Other | | 0.2608 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 14 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 : 598457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598457 -11.911462 -11.911462 -89.517721 -35.556332 20.485059 -253.48189 -11.911462 0 598500 -11.912352 -11.912352 -2.0809398 -1.2861266 -1.1861676 -3.7705252 -11.912352 0 598600 -11.912384 -11.912384 0.014919872 -1.3608769 -0.23089729 1.6365338 -11.912384 0 598700 -11.912385 -11.912385 -0.093963745 0.23155881 -0.16902271 -0.34442734 -11.912385 0 598800 -11.912385 -11.912385 -0.0073037923 0.035976717 0.11709137 -0.17497946 -11.912385 0 598900 -11.912385 -11.912385 -1.1876642e-05 -3.5444411e-05 -1.8713348e-05 1.8527835e-05 -11.912385 0 598964 -11.912385 -11.912385 1.1959177e-05 4.951476e-05 -5.3755112e-05 4.0117883e-05 -11.912385 0 Loop time of 1.04747 on 1 procs for 507 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9114617753 -11.9123851382 -11.9123851382 Force two-norm initial, final = 0.123904 3.86669e-08 Force max component initial, final = 0.113876 2.41358e-08 Final line search alpha, max atom move = 1 2.41358e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8796 | 0.8796 | 0.8796 | 0.0 | 83.97 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.54 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 2.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.1316 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 5 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 : 598964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598964 -11.918693 -11.918693 -70.212718 -49.0321 33.405007 -195.01106 -11.918693 0 599000 -11.919223 -11.919223 -7.0578859 -5.3815287 20.326292 -36.118421 -11.919223 0 599100 -11.919248 -11.919248 0.4224555 0.25962909 2.3737953 -1.3660579 -11.919248 0 599200 -11.919249 -11.919249 0.07557367 -0.24130492 0.51388085 -0.045854919 -11.919249 0 599300 -11.919249 -11.919249 0.12290197 -0.012626011 0.28942846 0.091903447 -11.919249 0 599400 -11.919249 -11.919249 -0.0093652454 -0.024188787 -0.021458834 0.017551884 -11.919249 0 599500 -11.919249 -11.919249 7.6934384e-05 9.002587e-05 0.0001007414 4.0035884e-05 -11.919249 0 599600 -11.919249 -11.919249 -1.6183731e-05 -4.2189592e-06 -5.232299e-06 -3.9099935e-05 -11.919249 0 599700 -11.919249 -11.919249 -1.0893286e-07 -1.4527395e-07 -1.5219674e-07 -2.9327884e-08 -11.919249 0 599800 -11.919249 -11.919249 1.136663e-07 1.0217266e-07 9.8137063e-08 1.4068917e-07 -11.919249 0 599801 -11.919249 -11.919249 -1.7041931e-08 2.1037548e-09 6.0240606e-09 -5.9253607e-08 -11.919249 0 Loop time of 2.66268 on 1 procs for 837 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 = -11.9186926047 -11.9192488903 -11.9192488903 Force two-norm initial, final = 0.0982491 4.76298e-11 Force max component initial, final = 0.0875633 2.66086e-11 Final line search alpha, max atom move = 1 2.66086e-11 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 84.18 Neigh | 0.031845 | 0.031845 | 0.031845 | 0.0 | 1.20 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 3.78 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.03 Other | | 0.2875 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 16 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 : 599801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599801 -11.923021 -11.923021 -44.765159 -64.080451 47.584688 -117.79971 -11.923021 0 599900 -11.923211 -11.923211 -2.5716857 -3.6509872 -1.7927994 -2.2712704 -11.923211 0 600000 -11.923212 -11.923212 -0.073199553 -0.0060902486 -0.097390696 -0.11611771 -11.923212 0 600100 -11.923212 -11.923212 0.0051410128 0.0059325127 0.0013088516 0.0081816741 -11.923212 0 600156 -11.923212 -11.923212 -8.4072046e-08 7.0418614e-06 1.0144216e-05 -1.7438294e-05 -11.923212 0 Loop time of 1.15297 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9230206831 -11.9232118886 -11.9232118886 Force two-norm initial, final = 0.0672678 1.39854e-08 Force max component initial, final = 0.0528739 7.82755e-09 Final line search alpha, max atom move = 0.5 3.91377e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 89.10 Neigh | 0.010037 | 0.010037 | 0.010037 | 0.0 | 0.87 Comm | 0.042603 | 0.042603 | 0.042603 | 0.0 | 3.70 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.07253 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 5 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 : 600156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600156 -11.923934 -11.923934 -9.3623273 -66.100091 59.964215 -21.951106 -11.923934 0 600200 -11.923946 -11.923946 0.1638696 0.052428669 -1.1124169 1.5515971 -11.923946 0 600300 -11.923946 -11.923946 0.00089183404 0.0011805315 0.0023028712 -0.00080790054 -11.923946 0 600400 -11.923946 -11.923946 6.8175512e-05 -1.2399781e-05 7.5305568e-05 0.00014162075 -11.923946 0 600500 -11.923946 -11.923946 2.6724006e-07 5.9538529e-07 -8.2943917e-07 1.035774e-06 -11.923946 0 600511 -11.923946 -11.923946 4.0823152e-10 8.8893824e-08 -1.2121889e-07 3.354976e-08 -11.923946 0 Loop time of 1.14054 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9239336131 -11.9239460249 -11.9239460249 Force two-norm initial, final = 0.0414215 1.04473e-10 Force max component initial, final = 0.0296621 5.43814e-11 Final line search alpha, max atom move = 0.5 2.71907e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98459 | 0.98459 | 0.98459 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032432 | 0.032432 | 0.032432 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.04 Other | | 0.123 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 600511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600511 -11.921909 -11.921909 23.01118 -63.667117 69.890796 62.809861 -11.921909 0 600600 -11.921967 -11.921967 0.032077195 0.037539454 0.010743792 0.047948338 -11.921967 0 600700 -11.921967 -11.921967 -5.4684478e-05 -0.0003553701 -0.0014348173 0.0016261339 -11.921967 0 600800 -11.921967 -11.921967 -5.5336466e-05 -8.9392036e-05 -3.0364036e-05 -4.6253327e-05 -11.921967 0 600866 -11.921967 -11.921967 1.0623943e-09 -4.9204694e-09 3.626943e-08 -2.8161777e-08 -11.921967 0 Loop time of 1.03237 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9219094035 -11.9219669628 -11.9219669628 Force two-norm initial, final = 0.0522252 1.56938e-10 Force max component initial, final = 0.0313617 3.53842e-11 Final line search alpha, max atom move = 0.5 1.76921e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90686 | 0.90686 | 0.90686 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039951 | 0.039951 | 0.039951 | 0.0 | 3.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.03 Other | | 0.08514 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600866 -11.918111 -11.918111 43.029803 -56.699 68.838495 116.94991 -11.918111 0 600900 -11.91828 -11.91828 -3.1831524 -5.3202881 -2.1882721 -2.0408969 -11.91828 0 601000 -11.918287 -11.918287 0.86097446 -0.12556297 2.2194919 0.4889944 -11.918287 0 601100 -11.918287 -11.918287 0.15845074 -0.45174726 1.0948675 -0.167768 -11.918287 0 601200 -11.918287 -11.918287 -0.26783673 -0.58348127 0.081871908 -0.30190082 -11.918287 0 601300 -11.918288 -11.918288 0.0014780074 -0.0047531225 -0.010658781 0.019845926 -11.918288 0 601400 -11.918288 -11.918288 -0.0022258779 -0.0014279523 -0.0011781132 -0.004071568 -11.918288 0 601500 -11.918288 -11.918288 0.00013620952 0.00014005494 0.00016650439 0.00010206924 -11.918288 0 601600 -11.918288 -11.918288 4.8258302e-05 -2.8645305e-06 5.7406177e-05 9.0233259e-05 -11.918288 0 601700 -11.918288 -11.918288 1.2518594e-09 2.0882814e-08 2.6905797e-08 -4.4033033e-08 -11.918288 0 601757 -11.918288 -11.918288 -2.1405949e-09 -1.0428365e-08 -7.3183782e-09 1.1324958e-08 -11.918288 0 Loop time of 2.73207 on 1 procs for 891 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9181112845 -11.9182875106 -11.9182875106 Force two-norm initial, final = 0.0694553 1.48535e-11 Force max component initial, final = 0.0524841 5.08206e-12 Final line search alpha, max atom move = 1 5.08206e-12 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3437 | 2.3437 | 2.3437 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 4.33 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.04 Other | | 0.2688 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 601757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601757 -11.913672 -11.913672 52.752033 -47.811779 63.374582 142.69329 -11.913672 0 601800 -11.913909 -11.913909 -0.15893536 -3.6829068 1.3405334 1.8655673 -11.913909 0 601900 -11.913919 -11.913919 -0.8076295 -0.34076017 -0.9101873 -1.171941 -11.913919 0 602000 -11.913919 -11.913919 0.049326619 0.0056215262 -0.003925395 0.14628373 -11.913919 0 602100 -11.913919 -11.913919 -0.00096146782 -0.0022341366 0.00013997171 -0.00079023861 -11.913919 0 602200 -11.913919 -11.913919 0.0010187863 0.0011818547 0.0011341407 0.00074036364 -11.913919 0 602300 -11.913919 -11.913919 0.00012493634 0.00031275047 0.00026980513 -0.00020774658 -11.913919 0 602400 -11.913919 -11.913919 -0.00015207576 1.2829245e-05 -2.4699407e-05 -0.00044435712 -11.913919 0 602476 -11.913919 -11.913919 -2.774649e-07 1.3130928e-06 -4.7207924e-06 2.5753049e-06 -11.913919 0 Loop time of 2.22044 on 1 procs for 719 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.913672309 -11.9139194944 -11.9139194944 Force two-norm initial, final = 0.0777369 5.39449e-08 Force max component initial, final = 0.0640499 1.22895e-08 Final line search alpha, max atom move = 0.5 6.14476e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091822 | 0.091822 | 0.091822 | 0.0 | 4.14 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.04 Other | | 0.2637 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602476 -11.909378 -11.909378 51.617289 -40.134056 54.050389 140.93553 -11.909378 0 602500 -11.909596 -11.909596 -5.4246954 -4.7902436 -12.588393 1.1045503 -11.909596 0 602600 -11.909617 -11.909617 0.30634649 -0.45562374 0.95353951 0.42112371 -11.909617 0 602700 -11.909617 -11.909617 0.1206465 0.32814797 -0.031951054 0.065742589 -11.909617 0 602800 -11.909617 -11.909617 -0.088155023 -0.082714859 -0.17647303 -0.0052771786 -11.909617 0 602900 -11.909617 -11.909617 -0.0010008247 -0.0021604583 -0.00037461953 -0.00046739608 -11.909617 0 603000 -11.909617 -11.909617 -1.2297134e-05 -2.0326777e-05 -2.1036701e-05 4.4720768e-06 -11.909617 0 603100 -11.909617 -11.909617 -1.4401222e-07 3.4165061e-07 -3.0908388e-07 -4.6460338e-07 -11.909617 0 603200 -11.909617 -11.909617 1.3117349e-09 3.0085662e-09 -7.610732e-10 1.6877117e-09 -11.909617 0 603231 -11.909617 -11.909617 1.0835063e-10 -4.7461376e-11 -1.5511136e-10 5.2762463e-10 -11.909617 0 Loop time of 2.34584 on 1 procs for 755 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.909378454 -11.9096173835 -11.9096173835 Force two-norm initial, final = 0.0746306 2.82348e-13 Force max component initial, final = 0.0632766 2.36879e-13 Final line search alpha, max atom move = 1 2.36879e-13 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9715 | 1.9715 | 1.9715 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085603 | 0.085603 | 0.085603 | 0.0 | 3.65 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0092905 | 0.0092905 | 0.0092905 | 0.0 | 0.40 Other | | 0.2793 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603231 -11.90567 -11.90567 45.617902 -30.504913 44.273098 123.08552 -11.90567 0 603300 -11.905849 -11.905849 3.1432243 1.9333046 4.3522426 3.1441257 -11.905849 0 603400 -11.905853 -11.905853 0.69579942 0.69557358 1.2683919 0.12343277 -11.905853 0 603500 -11.905853 -11.905853 0.10623472 0.27451125 0.033176003 0.011016902 -11.905853 0 603600 -11.905853 -11.905853 0.0037505699 -0.014503913 0.0028785077 0.022877115 -11.905853 0 603700 -11.905853 -11.905853 0.0036863962 0.00052068806 0.011944961 -0.0014064602 -11.905853 0 603800 -11.905853 -11.905853 0.0015248043 0.0017902374 0.0013854443 0.0013987312 -11.905853 0 603900 -11.905853 -11.905853 0.00025265253 0.00037439116 -5.4267646e-05 0.00043783408 -11.905853 0 603937 -11.905853 -11.905853 3.2726629e-08 -3.1108092e-07 8.1537121e-07 -4.0611041e-07 -11.905853 0 Loop time of 2.12528 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9056702168 -11.9058533308 -11.9058533308 Force two-norm initial, final = 0.0643021 9.6737e-09 Force max component initial, final = 0.0552762 2.41653e-09 Final line search alpha, max atom move = 0.5 1.20827e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7954 | 1.7954 | 1.7954 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 2.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.03 Other | | 0.2693 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 603937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603937 -11.902789 -11.902789 35.320142 -21.87714 31.943541 95.894025 -11.902789 0 604000 -11.9029 -11.9029 -0.8452665 2.7374895 -3.4008377 -1.8724513 -11.9029 0 604100 -11.902902 -11.902902 -0.11938497 -0.12328832 0.0050509524 -0.23991755 -11.902902 0 604200 -11.902902 -11.902902 -0.099557876 -0.096121032 -0.03705792 -0.16549467 -11.902902 0 604300 -11.902902 -11.902902 0.0013369875 -0.0030489776 0.0049450009 0.0021149391 -11.902902 0 604367 -11.902902 -11.902902 4.5141239e-06 0.00023107854 -3.1237675e-05 -0.00018629849 -11.902902 0 Loop time of 1.32992 on 1 procs for 430 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9027894162 -11.902901825 -11.902901825 Force two-norm initial, final = 0.0495896 5.64141e-07 Force max component initial, final = 0.0430745 1.03822e-07 Final line search alpha, max atom move = 0.5 5.1911e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 2.18 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.03 Other | | 0.156 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 604367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604367 -11.900855 -11.900855 23.071966 -15.83041 20.636136 64.410171 -11.900855 0 604400 -11.900904 -11.900904 -0.070116549 0.39913365 -0.55534313 -0.054140167 -11.900904 0 604500 -11.900906 -11.900906 0.28041163 0.27400868 0.26674358 0.30048262 -11.900906 0 604600 -11.900906 -11.900906 -0.03220791 -0.092278718 -0.068646348 0.064301336 -11.900906 0 604700 -11.900906 -11.900906 -0.0081844014 0.010273115 -0.0068351084 -0.027991211 -11.900906 0 604800 -11.900906 -11.900906 0.00084249614 0.00081222677 0.0006457627 0.0010694989 -11.900906 0 604900 -11.900906 -11.900906 -8.1944411e-06 -1.1837513e-05 -2.6807091e-05 1.4061281e-05 -11.900906 0 605000 -11.900906 -11.900906 -9.2118683e-07 -8.3503667e-08 -5.1349999e-07 -2.1665568e-06 -11.900906 0 605061 -11.900906 -11.900906 -2.0435677e-07 -2.0948762e-08 -5.0825449e-07 -8.3867051e-08 -11.900906 0 Loop time of 1.57598 on 1 procs for 694 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9008549288 -11.9009064092 -11.9009064092 Force two-norm initial, final = 0.0333056 2.78203e-10 Force max component initial, final = 0.0289375 2.28367e-10 Final line search alpha, max atom move = 1 2.28367e-10 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3796 | 1.3796 | 1.3796 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 2.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.1552 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 605061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605061 -11.899929 -11.899929 11.36447 -6.6412246 10.287217 30.447417 -11.899929 0 605100 -11.899941 -11.899941 0.27980439 1.7633465 0.20748709 -1.1314204 -11.899941 0 605200 -11.899942 -11.899942 0.0028222972 0.0054341245 0.0077905795 -0.0047578126 -11.899942 0 605300 -11.899942 -11.899942 3.4981065e-05 0.00017439807 0.00011846266 -0.00018791754 -11.899942 0 605318 -11.899942 -11.899942 -1.9274523e-05 -0.0001885284 -5.7645931e-06 0.00013646942 -11.899942 0 Loop time of 0.627453 on 1 procs for 257 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 = -11.8999294119 -11.8999417476 -11.8999417476 Force two-norm initial, final = 0.0157827 2.56685e-07 Force max component initial, final = 0.0136808 8.4717e-08 Final line search alpha, max atom move = 1 8.4717e-08 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4938 | 0.4938 | 0.4938 | 0.0 | 78.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 6.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.04 Other | | 0.08994 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605318 -11.900028 -11.900028 -0.41682744 0.63922434 -0.13441506 -1.7552916 -11.900028 0 605400 -11.900028 -11.900028 0.0047329563 0.00481581 0.0040233116 0.0053597473 -11.900028 0 605500 -11.900028 -11.900028 1.4694339e-06 1.7532984e-05 -1.6985988e-05 3.8613057e-06 -11.900028 0 605593 -11.900028 -11.900028 -2.6875249e-08 -4.7653997e-08 -4.6135276e-09 -2.8358222e-08 -11.900028 0 Loop time of 0.539018 on 1 procs for 275 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9000282419 -11.9000282935 -11.9000282935 Force two-norm initial, final = 0.000918885 2.59397e-11 Force max component initial, final = 0.000788746 2.14134e-11 Final line search alpha, max atom move = 1 2.14134e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42946 | 0.42946 | 0.42946 | 0.0 | 79.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063751 | 0.063751 | 0.063751 | 0.0 | 11.83 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.05 Other | | 0.04549 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605593 -11.901149 -11.901149 -13.598989 6.8159904 -11.417775 -36.195182 -11.901149 0 605600 -11.90116 -11.90116 2.9482788 0.92197078 0.11871602 7.8041495 -11.90116 0 605700 -11.901165 -11.901165 -0.11051662 0.0043615542 -0.33734097 0.0014295492 -11.901165 0 605800 -11.901165 -11.901165 -0.1432955 -0.25254205 -0.072704124 -0.10464034 -11.901165 0 605900 -11.901165 -11.901165 -0.0040962304 -0.029659826 0.01899647 -0.001625335 -11.901165 0 606000 -11.901165 -11.901165 -0.0012952063 -0.00026313253 -0.00085655105 -0.0027659352 -11.901165 0 606100 -11.901165 -11.901165 -3.3785329e-05 -5.4440095e-05 -3.9766503e-05 -7.1493895e-06 -11.901165 0 606200 -11.901165 -11.901165 -1.8328295e-06 2.7097802e-07 -2.8107731e-06 -2.9586935e-06 -11.901165 0 606283 -11.901165 -11.901165 1.9506073e-07 1.2769265e-07 4.7487442e-08 4.100021e-07 -11.901165 0 Loop time of 1.83044 on 1 procs for 690 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 = -11.9011489786 -11.901165088 -11.901165088 Force two-norm initial, final = 0.0184276 2.75189e-10 Force max component initial, final = 0.0162644 1.84236e-10 Final line search alpha, max atom move = 1 1.84236e-10 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 2.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.04 Other | | 0.1966 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606283 -11.903268 -11.903268 -22.663673 17.094291 -20.654218 -64.431092 -11.903268 0 606300 -11.903317 -11.903317 -0.95169489 -0.27681859 -3.3279721 0.74970599 -11.903317 0 606400 -11.903324 -11.903324 -0.1086723 -0.23527003 -0.42806221 0.33731533 -11.903324 0 606500 -11.903324 -11.903324 -0.0019766495 0.0066457799 -0.015661493 0.003085764 -11.903324 0 606600 -11.903324 -11.903324 -0.00038921213 0.00076491713 -0.00091847106 -0.0010140825 -11.903324 0 606638 -11.903324 -11.903324 2.908314e-07 3.7103658e-05 -4.1687894e-05 5.4567301e-06 -11.903324 0 Loop time of 1.1018 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9032675126 -11.9033238887 -11.9033238887 Force two-norm initial, final = 0.0334798 5.97197e-08 Force max component initial, final = 0.02895 1.87291e-08 Final line search alpha, max atom move = 0.5 9.36455e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96428 | 0.96428 | 0.96428 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 1.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.04 Other | | 0.1156 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606638 -11.90631 -11.90631 -34.354416 21.651023 -30.997476 -93.716795 -11.90631 0 606700 -11.906424 -11.906424 2.3480219 5.8950124 0.18342831 0.96562491 -11.906424 0 606800 -11.906426 -11.906426 0.20067993 0.10269436 0.22938291 0.26996253 -11.906426 0 606900 -11.906426 -11.906426 0.0037242212 -0.018164895 0.0037577872 0.025579771 -11.906426 0 607000 -11.906426 -11.906426 0.00010454971 2.4048682e-05 0.00033708112 -4.7480676e-05 -11.906426 0 607100 -11.906426 -11.906426 0.00013354707 0.00016009475 0.00011952025 0.00012102621 -11.906426 0 607200 -11.906426 -11.906426 3.8513308e-05 3.0390384e-05 2.2922683e-05 6.2226856e-05 -11.906426 0 607300 -11.906426 -11.906426 1.034196e-06 -4.1620162e-06 -7.0425555e-07 7.9688597e-06 -11.906426 0 607303 -11.906426 -11.906426 -5.2115698e-07 1.7508125e-06 -4.1305095e-06 8.1622604e-07 -11.906426 0 Loop time of 2.06993 on 1 procs for 665 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 = -11.9063099516 -11.9064262857 -11.9064262857 Force two-norm initial, final = 0.0483987 2.4975e-09 Force max component initial, final = 0.0421032 1.85539e-09 Final line search alpha, max atom move = 1 1.85539e-09 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7957 | 1.7957 | 1.7957 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064622 | 0.064622 | 0.064622 | 0.0 | 3.12 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.2088 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607303 -11.910134 -11.910134 -41.87682 29.6334 -40.409735 -114.85412 -11.910134 0 607400 -11.910314 -11.910314 0.41562712 0.42821638 0.60685177 0.21181322 -11.910314 0 607500 -11.910314 -11.910314 -0.0069773678 -0.062355434 0.081922379 -0.040499048 -11.910314 0 607600 -11.910314 -11.910314 0.012180063 0.0066343898 0.015217315 0.014688483 -11.910314 0 607658 -11.910314 -11.910314 3.9007271e-06 -0.00021731673 -8.0783332e-05 0.00030980225 -11.910314 0 Loop time of 1.05463 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9101342675 -11.9103138796 -11.9103138796 Force two-norm initial, final = 0.0599986 4.60938e-07 Force max component initial, final = 0.0515898 1.39161e-07 Final line search alpha, max atom move = 0.5 6.95807e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91107 | 0.91107 | 0.91107 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060601 | 0.060601 | 0.060601 | 0.0 | 5.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.04 Other | | 0.08248 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607658 -11.914462 -11.914462 -47.553615 36.574021 -49.664721 -129.57014 -11.914462 0 607700 -11.914682 -11.914682 1.4233091 6.0632889 -6.5118426 4.718481 -11.914682 0 607800 -11.91469 -11.91469 0.11805197 0.15021422 -0.018704058 0.22264576 -11.91469 0 607900 -11.91469 -11.91469 0.0044901782 0.0051428768 0.012952584 -0.0046249264 -11.91469 0 608000 -11.91469 -11.91469 0.00038225594 -0.0012276209 -0.00038942164 0.0027638103 -11.91469 0 608100 -11.91469 -11.91469 1.9289209e-05 8.0894326e-06 2.0593779e-05 2.9184415e-05 -11.91469 0 608200 -11.91469 -11.91469 6.5282304e-07 4.12555e-07 9.0542669e-07 6.4048744e-07 -11.91469 0 608300 -11.91469 -11.91469 -5.1155803e-10 -7.3329793e-09 -7.6119479e-10 6.5595e-09 -11.91469 0 608351 -11.91469 -11.91469 -1.5216842e-10 7.9313898e-11 -2.0165458e-10 -3.3416459e-10 -11.91469 0 Loop time of 2.06816 on 1 procs for 693 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9144617162 -11.9146896325 -11.9146896325 Force two-norm initial, final = 0.0685085 4.19721e-13 Force max component initial, final = 0.0581867 1.50073e-13 Final line search alpha, max atom move = 1 1.50073e-13 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8005 | 1.8005 | 1.8005 | 0.0 | 87.06 Neigh | 0.014508 | 0.014508 | 0.014508 | 0.0 | 0.70 Comm | 0.06876 | 0.06876 | 0.06876 | 0.0 | 3.32 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.04 Other | | 0.1834 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 608351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608351 -11.918822 -11.918822 -46.671088 45.439676 -57.599948 -127.85299 -11.918822 0 608400 -11.919042 -11.919042 1.2347552 -3.5848304 0.35615161 6.9329442 -11.919042 0 608500 -11.919048 -11.919048 -0.42863841 -0.044185655 -0.26133742 -0.98039214 -11.919048 0 608600 -11.919048 -11.919048 -0.20415452 -0.27725258 -0.29859581 -0.036615165 -11.919048 0 608700 -11.919048 -11.919048 -0.032622845 -0.047758489 -0.0429781 -0.0071319469 -11.919048 0 608800 -11.919048 -11.919048 0.00069108179 -0.00047994535 0.0031900007 -0.00063680996 -11.919048 0 608900 -11.919048 -11.919048 0.00039377796 -0.0005238714 0.00036776871 0.0013374366 -11.919048 0 609000 -11.919048 -11.919048 -1.3010615e-05 -1.5448845e-05 -6.1218671e-06 -1.7461133e-05 -11.919048 0 609100 -11.919048 -11.919048 9.8465063e-07 9.2227371e-07 1.2825599e-06 7.4911829e-07 -11.919048 0 609200 -11.919048 -11.919048 1.1038491e-09 -8.2604012e-10 1.4987417e-09 2.6388458e-09 -11.919048 0 609220 -11.919048 -11.919048 1.1264572e-09 1.7518345e-09 1.9190946e-09 -2.9155758e-10 -11.919048 0 Loop time of 2.6608 on 1 procs for 869 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 = -11.9188215127 -11.9190476573 -11.9190476573 Force two-norm initial, final = 0.0700986 1.23321e-12 Force max component initial, final = 0.0574011 8.61498e-13 Final line search alpha, max atom move = 1 8.61498e-13 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.294 | 2.294 | 2.294 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11468 | 0.11468 | 0.11468 | 0.0 | 4.31 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.03 Other | | 0.251 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609220 -11.922436 -11.922436 -37.329306 53.886162 -63.340361 -102.53372 -11.922436 0 609300 -11.922586 -11.922586 -5.227083 -9.4965659 -1.0217203 -5.1629629 -11.922586 0 609400 -11.922588 -11.922588 0.25413724 -0.10794226 -0.43479321 1.3051472 -11.922588 0 609500 -11.922588 -11.922588 0.21135708 0.34784545 0.01133333 0.27489246 -11.922588 0 609600 -11.922588 -11.922588 -0.020039798 -0.0088020285 -0.02120513 -0.030112237 -11.922588 0 609700 -11.922588 -11.922588 -0.0035813204 -0.0036868519 0.00028421794 -0.0073413272 -11.922588 0 609800 -11.922588 -11.922588 -4.6593868e-05 0.00056899799 -5.7124392e-06 -0.00070306716 -11.922588 0 609900 -11.922588 -11.922588 2.7822837e-06 5.0229119e-06 6.4242158e-06 -3.1002766e-06 -11.922588 0 609926 -11.922588 -11.922588 -5.3427748e-09 1.2061719e-07 -2.1561328e-07 7.8967764e-08 -11.922588 0 Loop time of 2.11881 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9224356333 -11.9225881366 -11.9225881366 Force two-norm initial, final = 0.0622165 1.11089e-09 Force max component initial, final = 0.0460226 2.17076e-10 Final line search alpha, max atom move = 0.5 1.08538e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.801 | 1.801 | 1.801 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061602 | 0.061602 | 0.061602 | 0.0 | 2.91 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.04 Other | | 0.2553 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609926 -11.924236 -11.924236 -17.694361 62.004468 -64.883463 -50.204086 -11.924236 0 610000 -11.924277 -11.924277 -0.12873947 -0.16224025 -0.71292922 0.48895106 -11.924277 0 610100 -11.924278 -11.924278 0.067346366 0.14207779 0.1003309 -0.040369594 -11.924278 0 610200 -11.924278 -11.924278 7.6142624e-05 -2.1570886e-06 -0.00011295774 0.0003435427 -11.924278 0 610300 -11.924278 -11.924278 -4.9861429e-05 -6.2170399e-05 1.7273228e-07 -8.7586622e-05 -11.924278 0 610356 -11.924278 -11.924278 0.00011438533 4.229593e-06 0.00015054885 0.00018837755 -11.924278 0 Loop time of 1.31352 on 1 procs for 430 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 = -11.9242359587 -11.9242776739 -11.9242776739 Force two-norm initial, final = 0.0470858 1.13693e-07 Force max component initial, final = 0.0291177 8.45408e-08 Final line search alpha, max atom move = 1 8.45408e-08 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 1.97 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.04 Other | | 0.1508 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610356 -11.923116 -11.923116 13.251408 67.080114 -60.742955 33.417065 -11.923116 0 610400 -11.923137 -11.923137 -0.59014203 -0.16338301 -2.0302284 0.42318534 -11.923137 0 610500 -11.923137 -11.923137 -0.24274346 -0.64278888 -0.12867795 0.043236434 -11.923137 0 610600 -11.923137 -11.923137 -0.01973201 0.0060301297 -0.12817487 0.062948714 -11.923137 0 610700 -11.923137 -11.923137 0.0037116085 -0.010389344 0.0019408635 0.019583306 -11.923137 0 610800 -11.923137 -11.923137 0.0030613819 0.0033186091 0.010227967 -0.0043624301 -11.923137 0 610900 -11.923137 -11.923137 0.00080949841 0.00076492497 0.0013235833 0.00033998696 -11.923137 0 611000 -11.923137 -11.923137 0.0010257095 0.00095118022 0.00054894361 0.0015770048 -11.923137 0 611100 -11.923137 -11.923137 6.1870815e-06 -4.0112298e-06 6.0774367e-06 1.6495038e-05 -11.923137 0 611200 -11.923137 -11.923137 2.8471989e-07 3.7421836e-07 -2.4800026e-07 7.2794156e-07 -11.923137 0 611286 -11.923137 -11.923137 6.0404947e-10 5.2653447e-10 4.9926292e-10 7.8635103e-10 -11.923137 0 Loop time of 2.38582 on 1 procs for 930 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9231164711 -11.9231374946 -11.9231374946 Force two-norm initial, final = 0.0437341 8.44726e-13 Force max component initial, final = 0.0301008 3.52855e-13 Final line search alpha, max atom move = 1 3.52855e-13 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0547 | 2.0547 | 2.0547 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096078 | 0.096078 | 0.096078 | 0.0 | 4.03 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.04 Other | | 0.2339 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 611286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611286 -11.918498 -11.918498 50.782245 65.513099 -51.252582 138.08622 -11.918498 0 611300 -11.918706 -11.918706 -2.5767896 -0.63164035 -7.6675653 0.56883679 -11.918706 0 611400 -11.918742 -11.918742 -0.32093941 0.62332785 -0.26564166 -1.3205044 -11.918742 0 611500 -11.918743 -11.918743 -0.44287742 0.2387149 -0.24154328 -1.3258039 -11.918743 0 611600 -11.918743 -11.918743 0.11024502 0.050397199 0.14981172 0.13052613 -11.918743 0 611700 -11.918743 -11.918743 0.0064993395 0.005344069 0.0064577596 0.0076961899 -11.918743 0 611800 -11.918743 -11.918743 -0.00054707279 -0.0012624996 -0.00017290483 -0.00020581395 -11.918743 0 611900 -11.918743 -11.918743 1.8269127e-07 3.4943562e-05 -3.5720195e-05 1.3247068e-06 -11.918743 0 611993 -11.918743 -11.918743 -4.4760674e-08 -5.2384202e-08 -5.0700767e-08 -3.1197052e-08 -11.918743 0 Loop time of 2.21313 on 1 procs for 707 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9184982131 -11.9187426378 -11.9187426378 Force two-norm initial, final = 0.0767759 1.55695e-09 Force max component initial, final = 0.0619672 3.45422e-10 Final line search alpha, max atom move = 0.5 1.72711e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8932 | 1.8932 | 1.8932 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053179 | 0.053179 | 0.053179 | 0.0 | 2.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.04 Other | | 0.2658 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 611993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611993 -11.910846 -11.910846 86.520126 57.303548 -37.900389 240.15722 -11.910846 0 612000 -11.911327 -11.911327 14.003804 -11.587894 26.743158 26.856147 -11.911327 0 612100 -11.911529 -11.911529 -2.338738 -1.1781192 -0.57564953 -5.2624454 -11.911529 0 612200 -11.91153 -11.91153 -0.31763555 0.22380102 -0.25200094 -0.92470673 -11.91153 0 612300 -11.91153 -11.91153 -0.087073196 -0.4308503 -0.16886796 0.33849866 -11.91153 0 612400 -11.911531 -11.911531 0.14409422 -0.019573694 0.12953295 0.32232341 -11.911531 0 612500 -11.911531 -11.911531 -0.026622566 -0.095805149 0.057130917 -0.041193466 -11.911531 0 612600 -11.911531 -11.911531 -0.00251952 0.018251703 0.01053997 -0.036350233 -11.911531 0 612700 -11.911531 -11.911531 -0.00060117974 0.0060874894 -0.0071979299 -0.00069309869 -11.911531 0 612800 -11.911531 -11.911531 -1.2991014e-05 -5.4660145e-05 8.7125478e-05 -7.1438374e-05 -11.911531 0 612866 -11.911531 -11.911531 2.5933871e-06 2.4550062e-06 -2.0558351e-06 7.3809901e-06 -11.911531 0 Loop time of 2.56762 on 1 procs for 873 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9108464786 -11.9115305139 -11.9115305139 Force two-norm initial, final = 0.120594 6.30934e-09 Force max component initial, final = 0.107798 3.31271e-09 Final line search alpha, max atom move = 0.5 1.65636e-09 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1436 | 2.1436 | 2.1436 | 0.0 | 83.49 Neigh | 0.0075543 | 0.0075543 | 0.0075543 | 0.0 | 0.29 Comm | 0.080261 | 0.080261 | 0.080261 | 0.0 | 3.13 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.04 Other | | 0.335 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 7 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 : 612866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612866 -11.901426 -11.901426 111.38958 42.567398 -24.944562 316.5459 -11.901426 0 612900 -11.902499 -11.902499 0.56770175 6.8879113 0.55253457 -5.7373406 -11.902499 0 613000 -11.902539 -11.902539 0.2116864 0.6301017 0.55814244 -0.55318494 -11.902539 0 613100 -11.902539 -11.902539 -0.020117914 0.016146931 -0.48702517 0.41052449 -11.902539 0 613200 -11.902539 -11.902539 0.27090821 0.063280569 0.46804248 0.28140159 -11.902539 0 613300 -11.902539 -11.902539 0.01522091 0.054292368 -0.033196348 0.024566709 -11.902539 0 613336 -11.902539 -11.902539 -3.2839722e-05 0.00039722823 -8.8796648e-05 -0.00040695075 -11.902539 0 Loop time of 1.31449 on 1 procs for 470 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9014261177 -11.9025394422 -11.9025394422 Force two-norm initial, final = 0.154964 2.7016e-07 Force max component initial, final = 0.142143 1.82719e-07 Final line search alpha, max atom move = 1 1.82719e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 83.85 Neigh | 0.033799 | 0.033799 | 0.033799 | 0.0 | 2.57 Comm | 0.030624 | 0.030624 | 0.030624 | 0.0 | 2.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.019833 | 0.019833 | 0.019833 | 0.0 | 1.51 Other | | 0.1279 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 4 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 : 613336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613336 -11.891548 -11.891548 121.80542 26.104998 -14.60013 353.9114 -11.891548 0 613400 -11.892876 -11.892876 19.596509 9.5037804 13.390079 35.895668 -11.892876 0 613500 -11.892885 -11.892885 0.49119959 1.5937411 1.0263987 -1.146541 -11.892885 0 613600 -11.892885 -11.892885 0.020068705 0.017179076 0.025925182 0.017101858 -11.892885 0 613691 -11.892885 -11.892885 5.3938e-06 0.00014453008 -0.00016476855 3.641987e-05 -11.892885 0 Loop time of 0.869143 on 1 procs for 355 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8915476049 -11.8928846549 -11.8928846549 Force two-norm initial, final = 0.17179 2.97032e-07 Force max component initial, final = 0.159006 7.40696e-08 Final line search alpha, max atom move = 0.5 3.70348e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72726 | 0.72726 | 0.72726 | 0.0 | 83.68 Neigh | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.29 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 4.28 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.04 Other | | 0.1017 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 613691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613691 -11.882061 -11.882061 120.91126 10.379826 -7.300073 359.65402 -11.882061 0 613700 -11.883142 -11.883142 -20.946463 -75.881829 -54.824063 67.866503 -11.883142 0 613800 -11.883404 -11.883404 -0.60782776 -1.6789757 -1.1172178 0.97271026 -11.883404 0 613900 -11.883406 -11.883406 -0.035309652 0.56882868 1.2534233 -1.928181 -11.883406 0 614000 -11.883406 -11.883406 0.16362665 0.20704149 0.048395245 0.23544322 -11.883406 0 614100 -11.883406 -11.883406 -0.18286495 -0.19812055 -0.27508173 -0.075392552 -11.883406 0 614200 -11.883406 -11.883406 -0.00013391795 -2.6762248e-05 0.00011627443 -0.00049126604 -11.883406 0 614300 -11.883406 -11.883406 2.739192e-06 -7.0798189e-06 3.2970831e-05 -1.7673436e-05 -11.883406 0 614400 -11.883406 -11.883406 5.2076805e-08 -1.3351339e-07 3.1438676e-07 -2.4642946e-08 -11.883406 0 614426 -11.883406 -11.883406 1.733335e-07 7.1830529e-07 1.0077355e-06 -1.2060403e-06 -11.883406 0 Loop time of 2.12336 on 1 procs for 735 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8820605887 -11.8834060828 -11.8834060828 Force two-norm initial, final = 0.173841 7.94132e-10 Force max component initial, final = 0.161681 5.42133e-10 Final line search alpha, max atom move = 1 5.42133e-10 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 82.99 Neigh | 0.01823 | 0.01823 | 0.01823 | 0.0 | 0.86 Comm | 0.083383 | 0.083383 | 0.083383 | 0.0 | 3.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.2587 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 15 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 : 614426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614426 -11.873419 -11.873419 113.24499 0.10326394 -2.7324117 342.36412 -11.873419 0 614500 -11.874611 -11.874611 -1.5830292 2.6202806 -6.0217201 -1.3476483 -11.874611 0 614600 -11.874622 -11.874622 0.13883395 -0.3126677 0.13549116 0.59367839 -11.874622 0 614700 -11.874622 -11.874622 -0.00022982439 -0.00082726579 -0.00071388757 0.00085168019 -11.874622 0 614781 -11.874622 -11.874622 -4.7049643e-07 -5.6465547e-05 2.6913046e-05 2.8141012e-05 -11.874622 0 Loop time of 1.07596 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.873419128 -11.8746218736 -11.8746218736 Force two-norm initial, final = 0.165152 1.0583e-07 Force max component initial, final = 0.154004 2.72827e-08 Final line search alpha, max atom move = 0.5 1.36414e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9009 | 0.9009 | 0.9009 | 0.0 | 83.73 Neigh | 0.0094957 | 0.0094957 | 0.0094957 | 0.0 | 0.88 Comm | 0.041622 | 0.041622 | 0.041622 | 0.0 | 3.87 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.03 Other | | 0.1235 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 9 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 : 614781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614781 -11.865777 -11.865777 101.82982 -7.0988549 -0.41936098 313.00769 -11.865777 0 614800 -11.866665 -11.866665 17.583889 8.2262137 50.71184 -6.1863875 -11.866665 0 614900 -11.866776 -11.866776 -0.10903667 -3.5298501e-05 -0.19852644 -0.12854827 -11.866776 0 615000 -11.866776 -11.866776 0.0027719302 -0.012195225 0.024107374 -0.0035963578 -11.866776 0 615100 -11.866776 -11.866776 -0.00016025736 0.00064845599 -0.00024783857 -0.00088138949 -11.866776 0 615136 -11.866776 -11.866776 9.6872884e-07 -3.2034284e-06 -5.9869616e-07 6.7083111e-06 -11.866776 0 Loop time of 0.923275 on 1 procs for 355 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8657772371 -11.8667759529 -11.8667759529 Force two-norm initial, final = 0.150763 6.51388e-08 Force max component initial, final = 0.140883 1.39155e-08 Final line search alpha, max atom move = 0.5 6.95776e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77617 | 0.77617 | 0.77617 | 0.0 | 84.07 Neigh | 0.015647 | 0.015647 | 0.015647 | 0.0 | 1.69 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 4.39 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.04 Other | | 0.09049 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 5 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 : 615136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615136 -11.865873 -11.865873 10.980133 3.3181872 -3.6469105 33.269123 -11.865873 0 615200 -11.865886 -11.865886 -0.11678844 -0.16225813 -0.071174423 -0.11693278 -11.865886 0 615300 -11.865886 -11.865886 -0.003461861 -0.0021790233 -0.0041351548 -0.0040714049 -11.865886 0 615400 -11.865886 -11.865886 -0.00011146022 -0.00017746249 5.0130038e-06 -0.00016193119 -11.865886 0 615491 -11.865886 -11.865886 -6.0797767e-10 9.7497644e-09 1.4162632e-09 -1.2989961e-08 -11.865886 0 Loop time of 0.63562 on 1 procs for 355 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8658731703 -11.8658858017 -11.8658858017 Force two-norm initial, final = 0.0161442 2.17962e-10 Force max component initial, final = 0.0149827 5.44267e-11 Final line search alpha, max atom move = 0.5 2.72133e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52585 | 0.52585 | 0.52585 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023303 | 0.023303 | 0.023303 | 0.0 | 3.67 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.08602 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615491 -11.858308 -11.858308 89.278731 -10.058236 0.16319903 277.73123 -11.858308 0 615500 -11.858934 -11.858934 -1.8923868 16.602392 -66.782782 44.50323 -11.858934 0 615600 -11.85909 -11.85909 0.78479415 1.8594979 0.44005718 0.054827329 -11.85909 0 615700 -11.859091 -11.859091 0.021259008 -0.025239096 0.068822903 0.020193219 -11.859091 0 615800 -11.859091 -11.859091 0.010686606 0.019548071 0.0052085094 0.007303237 -11.859091 0 615846 -11.859091 -11.859091 -1.0729838e-06 -2.6883722e-06 -6.7865477e-06 6.2559684e-06 -11.859091 0 Loop time of 0.803455 on 1 procs for 355 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8583084452 -11.8590911931 -11.8590911931 Force two-norm initial, final = 0.133585 1.17227e-07 Force max component initial, final = 0.125084 2.52808e-08 Final line search alpha, max atom move = 0.5 1.26404e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67892 | 0.67892 | 0.67892 | 0.0 | 84.50 Neigh | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 0.56 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 3.25 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.09346 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 4 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 : 615846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615846 -11.852774 -11.852774 74.64999 -13.106411 0.43985838 236.61652 -11.852774 0 615900 -11.853333 -11.853333 -2.0312042 -5.9169592 -0.34134972 0.16469633 -11.853333 0 616000 -11.853344 -11.853344 3.5784002 2.6114656 2.0440793 6.0796558 -11.853344 0 616100 -11.853347 -11.853347 0.93796714 2.1475355 2.777871 -2.111505 -11.853347 0 616200 -11.853349 -11.853349 0.066232909 0.38625371 -0.28154064 0.093985653 -11.853349 0 616300 -11.853349 -11.853349 0.0019814979 0.017350537 0.0077219933 -0.019128036 -11.853349 0 616400 -11.853349 -11.853349 -0.0033139812 -0.0012103129 -0.0038389659 -0.0048926647 -11.853349 0 616497 -11.853349 -11.853349 -5.8310545e-05 -7.0190658e-05 -0.0001882025 8.3461521e-05 -11.853349 0 Loop time of 2.00037 on 1 procs for 651 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 = -11.8527738492 -11.853348771 -11.853348771 Force two-norm initial, final = 0.113819 1.45483e-07 Force max component initial, final = 0.106622 8.484e-08 Final line search alpha, max atom move = 1 8.484e-08 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 81.21 Neigh | 0.012681 | 0.012681 | 0.012681 | 0.0 | 0.63 Comm | 0.080807 | 0.080807 | 0.080807 | 0.0 | 4.04 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.04 Other | | 0.2815 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 8 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 : 616497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616497 -11.848214 -11.848214 61.128038 -13.877636 1.029098 196.23265 -11.848214 0 616500 -11.848322 -11.848322 73.267088 -2.3097338 -23.13542 245.24642 -11.848322 0 616600 -11.848614 -11.848614 1.0499868 1.4237701 1.7464924 -0.020302053 -11.848614 0 616700 -11.848614 -11.848614 0.0091127829 -0.33948733 0.0094533927 0.35737228 -11.848614 0 616800 -11.848614 -11.848614 0.0014005674 0.013208489 -0.034472933 0.025466147 -11.848614 0 616900 -11.848614 -11.848614 0.0005050451 0.00012221057 -0.00033134924 0.001724274 -11.848614 0 617000 -11.848614 -11.848614 -0.00027934602 -0.00086065573 0.00037658259 -0.00035396491 -11.848614 0 617100 -11.848614 -11.848614 9.1670418e-06 2.8463132e-05 -1.017275e-05 9.2107434e-06 -11.848614 0 617200 -11.848614 -11.848614 4.3314716e-08 -1.2592655e-08 1.1607308e-07 2.6463721e-08 -11.848614 0 617203 -11.848614 -11.848614 2.5702149e-10 8.952526e-09 6.6408889e-09 -1.482235e-08 -11.848614 0 Loop time of 1.53623 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8482140794 -11.8486141855 -11.8486141855 Force two-norm initial, final = 0.0944041 8.70484e-11 Force max component initial, final = 0.0884642 2.00185e-11 Final line search alpha, max atom move = 0.5 1.00092e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047614 | 0.047614 | 0.047614 | 0.0 | 3.10 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.019816 | 0.019816 | 0.019816 | 0.0 | 1.29 Other | | 0.1976 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 617203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617203 -11.844578 -11.844578 48.677829 -12.373331 1.3252069 157.08161 -11.844578 0 617300 -11.844837 -11.844837 2.2944253 3.2091157 1.9138532 1.7603071 -11.844837 0 617400 -11.844838 -11.844838 0.0097022325 0.012742947 0.010376562 0.0059871891 -11.844838 0 617500 -11.844838 -11.844838 0.0033040997 0.0043953011 0.001644584 0.0038724141 -11.844838 0 617600 -11.844838 -11.844838 5.8618613e-05 8.6395722e-05 2.290397e-05 6.6556147e-05 -11.844838 0 617700 -11.844838 -11.844838 -1.8231428e-05 -2.9275364e-05 -5.5861789e-06 -1.9832742e-05 -11.844838 0 617800 -11.844838 -11.844838 8.9170993e-06 1.3731921e-05 3.2941849e-06 9.7251922e-06 -11.844838 0 617900 -11.844838 -11.844838 -1.2264232e-06 -1.8242314e-06 -6.2480871e-07 -1.2302295e-06 -11.844838 0 617919 -11.844838 -11.844838 -1.6863221e-06 -1.1243856e-06 -2.7495266e-06 -1.185054e-06 -11.844838 0 Loop time of 1.28775 on 1 procs for 716 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 = -11.8445779162 -11.8448376267 -11.8448376267 Force two-norm initial, final = 0.0755597 1.44654e-09 Force max component initial, final = 0.0708414 1.24034e-09 Final line search alpha, max atom move = 1 1.24034e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 83.68 Neigh | 0.0027041 | 0.0027041 | 0.0027041 | 0.0 | 0.21 Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 3.74 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1583 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 2 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 : 617919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617919 -11.841817 -11.841817 36.485874 -9.8845749 0.13746763 119.20473 -11.841817 0 618000 -11.841968 -11.841968 -1.5687248 -1.199135 -2.8228904 -0.68414887 -11.841968 0 618100 -11.841969 -11.841969 -0.077923985 -0.11354148 -0.1701732 0.049942721 -11.841969 0 618200 -11.841969 -11.841969 -0.031600779 -0.023162152 -0.04290961 -0.028730576 -11.841969 0 618300 -11.841969 -11.841969 -0.0017532181 -0.0073583306 0.0004855048 0.0016131716 -11.841969 0 618370 -11.841969 -11.841969 -9.7124548e-05 -5.1430985e-05 7.6321763e-05 -0.00031626442 -11.841969 0 Loop time of 0.873756 on 1 procs for 451 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8418166697 -11.8419686881 -11.8419686881 Force two-norm initial, final = 0.057326 2.30588e-07 Force max component initial, final = 0.0537763 1.42676e-07 Final line search alpha, max atom move = 1 1.42676e-07 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72838 | 0.72838 | 0.72838 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03005 | 0.03005 | 0.03005 | 0.0 | 3.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.1147 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618370 -11.839891 -11.839891 24.708522 -8.1413156 0.3953661 81.871517 -11.839891 0 618400 -11.839961 -11.839961 0.68580196 -0.38820133 10.930921 -8.4853141 -11.839961 0 618500 -11.839965 -11.839965 0.021590119 -0.12445623 0.62855421 -0.43932763 -11.839965 0 618600 -11.839965 -11.839965 -0.059370697 -0.096076211 -0.012386431 -0.069649448 -11.839965 0 618700 -11.839965 -11.839965 -0.00042355725 -0.0044360843 0.0062727564 -0.0031073439 -11.839965 0 618800 -11.839965 -11.839965 8.9355389e-05 8.9915234e-05 5.9728565e-05 0.00011842237 -11.839965 0 618900 -11.839965 -11.839965 8.857233e-09 -1.6459998e-07 -9.1944685e-08 2.8311636e-07 -11.839965 0 618966 -11.839965 -11.839965 6.0356277e-10 1.0787462e-09 5.2096915e-10 2.1097294e-10 -11.839965 0 Loop time of 1.46242 on 1 procs for 596 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8398914919 -11.839965366 -11.839965366 Force two-norm initial, final = 0.039459 8.72996e-13 Force max component initial, final = 0.0369433 4.86856e-13 Final line search alpha, max atom move = 1 4.86856e-13 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047962 | 0.047962 | 0.047962 | 0.0 | 3.28 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.2115 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618966 -11.838775 -11.838775 13.891689 -4.7880754 -0.39846104 46.861602 -11.838775 0 619000 -11.8388 -11.8388 -0.27295697 -1.3613686 -0.36944238 0.91194009 -11.8388 0 619100 -11.8388 -11.8388 0.3033238 0.54825643 0.35299965 0.008715325 -11.8388 0 619200 -11.8388 -11.8388 -0.059902034 0.061915412 0.13028342 -0.37190494 -11.8388 0 619300 -11.8388 -11.8388 -0.050397959 -0.078874873 -0.057370671 -0.014948334 -11.8388 0 619400 -11.8388 -11.8388 -0.03385053 -0.047297656 -0.044524837 -0.0097290973 -11.8388 0 619500 -11.8388 -11.8388 -0.002386611 -0.0020024474 -0.0023243553 -0.0028330303 -11.8388 0 619541 -11.8388 -11.8388 0.00045083458 -7.5847642e-05 -0.0001996713 0.0016280227 -11.8388 0 Loop time of 1.12161 on 1 procs for 575 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 = -11.8387754166 -11.8388003451 -11.8388003451 Force two-norm initial, final = 0.02261 7.76234e-07 Force max component initial, final = 0.0211491 7.34744e-07 Final line search alpha, max atom move = 1 7.34744e-07 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97066 | 0.97066 | 0.97066 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 3.11 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.06 Other | | 0.1153 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 619541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619541 -11.838453 -11.838453 5.2101739 0.57514849 0.19414828 14.861225 -11.838453 0 619600 -11.838455 -11.838455 0.082955457 0.11310883 -0.022583335 0.15834087 -11.838455 0 619700 -11.838455 -11.838455 -0.0024398721 -0.0024865572 -0.0031203579 -0.0017127011 -11.838455 0 619800 -11.838455 -11.838455 3.2029331e-05 -4.7906534e-05 9.7191721e-05 4.6802806e-05 -11.838455 0 619896 -11.838455 -11.838455 1.2348486e-08 1.0109747e-08 3.8129189e-08 -1.1193479e-08 -11.838455 0 Loop time of 0.607473 on 1 procs for 355 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.838452693 -11.8384550777 -11.8384550777 Force two-norm initial, final = 0.00710014 2.36442e-10 Force max component initial, final = 0.00670767 6.16757e-11 Final line search alpha, max atom move = 0.5 3.08379e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51667 | 0.51667 | 0.51667 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 3.75 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.06753 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 619896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619896 -11.838912 -11.838912 -5.4791545 1.8116781 -0.0033536754 -18.245788 -11.838912 0 619900 -11.838915 -11.838915 -2.4139792 -3.8346255 0.63468212 -4.0419941 -11.838915 0 620000 -11.838916 -11.838916 -0.081502251 0.015067737 -0.035881057 -0.22369343 -11.838916 0 620100 -11.838916 -11.838916 -0.034477706 -0.021059718 -0.016410599 -0.065962801 -11.838916 0 620200 -11.838916 -11.838916 0.0071131267 0.014057697 0.0092307648 -0.0019490819 -11.838916 0 620300 -11.838916 -11.838916 0.00067792958 0.000821195 3.5937485e-05 0.0011766562 -11.838916 0 620400 -11.838916 -11.838916 -0.00026876561 -0.00038641801 -0.00015365367 -0.00026622515 -11.838916 0 620500 -11.838916 -11.838916 2.5614812e-05 3.8543334e-05 2.582328e-05 1.2477821e-05 -11.838916 0 620600 -11.838916 -11.838916 1.2415356e-07 -9.6254273e-07 2.4055431e-06 -1.0705397e-06 -11.838916 0 620622 -11.838916 -11.838916 -4.3878815e-07 -2.9989194e-07 -3.6740017e-07 -6.4907232e-07 -11.838916 0 Loop time of 2.13665 on 1 procs for 726 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8389119231 -11.8389158441 -11.8389158441 Force two-norm initial, final = 0.00879387 4.69539e-10 Force max component initial, final = 0.00823559 2.92971e-10 Final line search alpha, max atom move = 1 2.92971e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050513 | 0.050513 | 0.050513 | 0.0 | 2.36 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.04 Other | | 0.2613 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620622 -11.840163 -11.840163 -14.90775 4.8788461 0.053883024 -49.65598 -11.840163 0 620700 -11.840191 -11.840191 -1.8245325 -3.9294302 -1.8170062 0.27283889 -11.840191 0 620800 -11.840192 -11.840192 0.80624816 0.70590666 1.1752329 0.53760495 -11.840192 0 620900 -11.840192 -11.840192 -0.31335439 -0.48524787 -0.34755209 -0.10726322 -11.840192 0 621000 -11.840192 -11.840192 0.19539696 0.18765555 0.18706353 0.21147181 -11.840192 0 621100 -11.840192 -11.840192 -0.010554854 -0.0047795147 -0.0093249592 -0.017560089 -11.840192 0 621200 -11.840192 -11.840192 0.00018108325 0.00017838619 -0.00015374865 0.00051861221 -11.840192 0 621300 -11.840192 -11.840192 7.8315467e-07 9.2091541e-06 -1.4717074e-07 -6.7125193e-06 -11.840192 0 621400 -11.840192 -11.840192 -4.021284e-07 -4.7970272e-07 -4.5660624e-07 -2.7007622e-07 -11.840192 0 621447 -11.840192 -11.840192 1.1457893e-09 -4.3359705e-09 7.7417365e-10 6.9991646e-09 -11.840192 0 Loop time of 2.96111 on 1 procs for 825 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 = -11.840163086 -11.840192432 -11.840192432 Force two-norm initial, final = 0.0239301 1.07324e-11 Force max component initial, final = 0.0224123 3.15908e-12 Final line search alpha, max atom move = 1 3.15908e-12 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4462 | 2.4462 | 2.4462 | 0.0 | 82.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 3.88 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.04 Other | | 0.3988 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621447 -11.842229 -11.842229 -25.952059 5.872163 -1.6090326 -82.119308 -11.842229 0 621500 -11.842304 -11.842304 -3.7715366 -7.7965185 -6.6645242 3.1464329 -11.842304 0 621600 -11.842309 -11.842309 0.3055599 0.4789421 1.3920701 -0.95433248 -11.842309 0 621700 -11.842309 -11.842309 0.42212473 0.13520867 0.43011932 0.70104619 -11.842309 0 621800 -11.842309 -11.842309 -0.04757871 -0.49860526 0.21049591 0.14537322 -11.842309 0 621900 -11.842309 -11.842309 -0.013257507 -0.033168179 0.14286274 -0.14946709 -11.842309 0 622000 -11.842309 -11.842309 -0.00039602043 -0.0020069044 0.00083618959 -1.7346501e-05 -11.842309 0 622100 -11.842309 -11.842309 0.00056188372 0.00062843534 0.0018870044 -0.00082978858 -11.842309 0 622200 -11.842309 -11.842309 6.2084913e-06 -2.3420331e-05 -1.4185752e-05 5.6231557e-05 -11.842309 0 622264 -11.842309 -11.842309 -1.9604799e-07 -7.5995935e-07 -5.0366312e-07 6.754785e-07 -11.842309 0 Loop time of 2.69924 on 1 procs for 817 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 = -11.8422285748 -11.8423088219 -11.8423088219 Force two-norm initial, final = 0.0394407 6.86133e-10 Force max component initial, final = 0.0370607 3.42904e-10 Final line search alpha, max atom move = 1 3.42904e-10 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3063 | 2.3063 | 2.3063 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090179 | 0.090179 | 0.090179 | 0.0 | 3.34 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.3017 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 622264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622264 -11.84514 -11.84514 -34.204855 9.4609808 -0.27757906 -111.79797 -11.84514 0 622300 -11.845279 -11.845279 10.315771 8.0833211 2.3107982 20.553193 -11.845279 0 622400 -11.845293 -11.845293 0.052128997 -0.060603055 0.36859033 -0.15160028 -11.845293 0 622500 -11.845293 -11.845293 -0.0050476055 0.031465288 -0.26553681 0.2189287 -11.845293 0 622600 -11.845293 -11.845293 0.11889126 0.10014727 0.11928525 0.13724125 -11.845293 0 622700 -11.845293 -11.845293 -0.0061267836 -0.014223329 -0.021588099 0.017431077 -11.845293 0 622710 -11.845293 -11.845293 0.00040437491 -0.0019238433 0.00097441708 0.002162551 -11.845293 0 Loop time of 0.925859 on 1 procs for 446 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.845139936 -11.845293493 -11.845293493 Force two-norm initial, final = 0.0538064 1.58918e-06 Force max component initial, final = 0.0504454 9.7578e-07 Final line search alpha, max atom move = 1 9.7578e-07 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79896 | 0.79896 | 0.79896 | 0.0 | 86.29 Neigh | 0.005672 | 0.005672 | 0.005672 | 0.0 | 0.61 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 2.93 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.09354 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 4 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 : 622710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622710 -11.848939 -11.848939 -44.429255 10.383706 -0.91029565 -142.76118 -11.848939 0 622800 -11.849192 -11.849192 0.66915104 -5.5004665 8.9524493 -1.4445297 -11.849192 0 622900 -11.849194 -11.849194 0.1523169 -0.029911711 0.3689337 0.11792873 -11.849194 0 623000 -11.849194 -11.849194 0.0034807546 0.00072466686 -0.0050185741 0.014736171 -11.849194 0 623100 -11.849194 -11.849194 -0.0015998167 -0.0004605386 -0.0029333425 -0.0014055688 -11.849194 0 623200 -11.849194 -11.849194 5.8302197e-06 1.150404e-05 2.01617e-06 3.9704488e-06 -11.849194 0 623300 -11.849194 -11.849194 -1.5974884e-08 8.8427615e-09 -6.811067e-08 1.1343256e-08 -11.849194 0 623343 -11.849194 -11.849194 2.5040064e-09 5.8999894e-09 4.0656996e-09 -2.4536699e-09 -11.849194 0 Loop time of 1.97569 on 1 procs for 633 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 = -11.8489387346 -11.8491938121 -11.8491938121 Force two-norm initial, final = 0.0686477 4.73052e-12 Force max component initial, final = 0.0644005 2.66058e-12 Final line search alpha, max atom move = 1 2.66058e-12 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5528 | 1.5528 | 1.5528 | 0.0 | 78.59 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 1.07 Comm | 0.11572 | 0.11572 | 0.11572 | 0.0 | 5.86 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.2852 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 8 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 : 623343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623343 -11.853676 -11.853676 -54.517947 10.70643 -0.73639572 -173.52388 -11.853676 0 623400 -11.854039 -11.854039 -9.5779567 -9.1269767 -3.1070834 -16.49981 -11.854039 0 623500 -11.854056 -11.854056 0.37996875 -0.27095674 -1.2126608 2.6235238 -11.854056 0 623600 -11.854057 -11.854057 -0.25743164 -0.38331925 0.66807765 -1.0570533 -11.854057 0 623700 -11.854057 -11.854057 -0.0015852292 0.0059609414 0.014937111 -0.02565374 -11.854057 0 623800 -11.854057 -11.854057 0.06268275 0.0076469456 -0.024910771 0.20531208 -11.854057 0 623900 -11.854057 -11.854057 -0.0036064205 -0.0023925507 -0.015624231 0.0071975205 -11.854057 0 624000 -11.854057 -11.854057 -0.00056413335 -0.00095051114 -0.00033200536 -0.00040988356 -11.854057 0 624100 -11.854057 -11.854057 -4.1780076e-05 6.5728072e-05 -7.4859218e-05 -0.00011620908 -11.854057 0 624113 -11.854057 -11.854057 1.997897e-05 -2.4097554e-05 7.3158082e-05 1.0876382e-05 -11.854057 0 Loop time of 2.65406 on 1 procs for 770 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8536758306 -11.8540574795 -11.8540574795 Force two-norm initial, final = 0.0833944 3.58446e-08 Force max component initial, final = 0.0782525 3.29799e-08 Final line search alpha, max atom move = 1 3.29799e-08 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2481 | 2.2481 | 2.2481 | 0.0 | 84.70 Neigh | 0.083094 | 0.083094 | 0.083094 | 0.0 | 3.13 Comm | 0.08845 | 0.08845 | 0.08845 | 0.0 | 3.33 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.03 Other | | 0.2334 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 18 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 : 624113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624113 -11.859401 -11.859401 -63.994607 10.950818 -0.039298468 -202.89534 -11.859401 0 624200 -11.859926 -11.859926 0.2956817 1.583925 -4.1356746 3.4387947 -11.859926 0 624300 -11.859934 -11.859934 0.32603763 0.21647117 -0.19722126 0.95886296 -11.859934 0 624400 -11.859935 -11.859935 0.19703134 0.3948797 0.022865572 0.17334874 -11.859935 0 624500 -11.859935 -11.859935 -0.012848643 -3.1158561e-05 0.0072614589 -0.045776229 -11.859935 0 624600 -11.859935 -11.859935 -0.0088003536 -0.010093617 -0.0092784434 -0.0070289999 -11.859935 0 624700 -11.859935 -11.859935 -0.0012627435 -0.0044267356 -0.0038844467 0.0045229518 -11.859935 0 624800 -11.859935 -11.859935 0.00097599658 3.5709775e-05 -0.00056617884 0.0034584588 -11.859935 0 624881 -11.859935 -11.859935 2.1884021e-06 1.0024806e-06 3.2731006e-06 2.2896251e-06 -11.859935 0 Loop time of 2.7934 on 1 procs for 768 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8594010716 -11.8599347097 -11.8599347097 Force two-norm initial, final = 0.0975343 9.10136e-09 Force max component initial, final = 0.091462 2.01001e-09 Final line search alpha, max atom move = 0.5 1.005e-09 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3628 | 2.3628 | 2.3628 | 0.0 | 84.59 Neigh | 0.040399 | 0.040399 | 0.040399 | 0.0 | 1.45 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 4.54 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.03 Other | | 0.2623 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 22 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 : 624881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624881 -11.866159 -11.866159 -73.994844 8.7794983 0.12846731 -230.8925 -11.866159 0 624900 -11.866755 -11.866755 1.8488049 -0.47000104 13.001971 -6.985555 -11.866755 0 625000 -11.866865 -11.866865 0.90989737 2.585848 0.2648632 -0.12101909 -11.866865 0 625100 -11.866865 -11.866865 0.028740144 0.00038525307 0.037109526 0.048725654 -11.866865 0 625200 -11.866865 -11.866865 -0.0028833426 0.001907132 -0.0045056524 -0.0060515074 -11.866865 0 625259 -11.866865 -11.866865 -4.4044318e-05 -0.00010244998 -3.0044394e-05 3.6142461e-07 -11.866865 0 Loop time of 1.31545 on 1 procs for 378 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8661586611 -11.8668652341 -11.8668652341 Force two-norm initial, final = 0.11102 1.0782e-06 Force max component initial, final = 0.104035 2.88068e-07 Final line search alpha, max atom move = 0.5 1.44034e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 80.73 Neigh | 0.059497 | 0.059497 | 0.059497 | 0.0 | 4.52 Comm | 0.039568 | 0.039568 | 0.039568 | 0.0 | 3.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.03 Other | | 0.1539 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 26 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 : 625259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625259 -11.873956 -11.873956 -84.98687 3.3128934 0.61099407 -258.8845 -11.873956 0 625300 -11.874813 -11.874813 -5.3975562 -5.3141662 -8.9035446 -1.9749577 -11.874813 0 625400 -11.874852 -11.874852 1.2872339 2.5602093 1.5766076 -0.27511513 -11.874852 0 625500 -11.874853 -11.874853 0.037747848 -0.50640151 -0.1171205 0.73676555 -11.874853 0 625600 -11.874853 -11.874853 0.086650072 0.45635067 -0.13295253 -0.063447924 -11.874853 0 625700 -11.874853 -11.874853 -0.0020221874 0.0074393887 -0.0034990597 -0.010006891 -11.874853 0 625800 -11.874853 -11.874853 5.8548436e-05 -0.0018301977 -0.00079152056 0.0027973636 -11.874853 0 625900 -11.874853 -11.874853 4.432768e-07 2.1982541e-07 5.7017279e-06 -4.5917229e-06 -11.874853 0 625965 -11.874853 -11.874853 7.5618641e-10 6.1110151e-07 -9.3594932e-08 -5.1523802e-07 -11.874853 0 Loop time of 2.36671 on 1 procs for 706 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8739561501 -11.8748531684 -11.8748531684 Force two-norm initial, final = 0.124397 1.63407e-09 Force max component initial, final = 0.116587 3.06999e-10 Final line search alpha, max atom move = 0.5 1.535e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.946 | 1.946 | 1.946 | 0.0 | 82.22 Neigh | 0.013873 | 0.013873 | 0.013873 | 0.0 | 0.59 Comm | 0.15575 | 0.15575 | 0.15575 | 0.0 | 6.58 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.04 Other | | 0.2501 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 625965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625965 -11.882737 -11.882737 -91.800938 -1.7503552 3.1665973 -276.81906 -11.882737 0 626000 -11.883737 -11.883737 -6.2157941 -6.3823011 -3.7131584 -8.5519227 -11.883737 0 626100 -11.883802 -11.883802 0.15494971 0.15734773 1.6002439 -1.2927425 -11.883802 0 626200 -11.883802 -11.883802 0.0085850197 -0.029066523 0.022686696 0.032134886 -11.883802 0 626300 -11.883802 -11.883802 3.6906614e-05 0.00021864859 1.800665e-05 -0.0001259354 -11.883802 0 626320 -11.883802 -11.883802 -6.6223457e-07 5.3444261e-06 -1.6863211e-06 -5.6448087e-06 -11.883802 0 Loop time of 1.32587 on 1 procs for 355 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8827368877 -11.8838017962 -11.8838017962 Force two-norm initial, final = 0.133329 7.5181e-08 Force max component initial, final = 0.124592 1.55815e-08 Final line search alpha, max atom move = 0.5 7.79074e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 79.21 Neigh | 0.021038 | 0.021038 | 0.021038 | 0.0 | 1.59 Comm | 0.056548 | 0.056548 | 0.056548 | 0.0 | 4.26 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Other | | 0.1976 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 18 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 : 626320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626320 -11.892277 -11.892277 -97.772575 -11.160897 6.506008 -288.66284 -11.892277 0 626400 -11.893458 -11.893458 -5.1301859 -7.0954431 -3.325339 -4.9697758 -11.893458 0 626500 -11.893467 -11.893467 0.15955108 0.047519766 1.0164463 -0.58531283 -11.893467 0 626600 -11.893467 -11.893467 0.023589562 0.059421049 -0.013310504 0.024658141 -11.893467 0 626700 -11.893467 -11.893467 -0.0021286656 -0.0040399379 -0.0038950737 0.0015490147 -11.893467 0 626800 -11.893467 -11.893467 0.0018989876 0.0017474141 0.00031026126 0.0036392873 -11.893467 0 626900 -11.893467 -11.893467 8.200324e-06 1.6486806e-05 2.2368922e-05 -1.4254756e-05 -11.893467 0 627000 -11.893467 -11.893467 -2.729878e-07 -1.8333115e-07 -1.6333927e-08 -6.1929834e-07 -11.893467 0 627026 -11.893467 -11.893467 -2.2740277e-09 -5.2414959e-08 3.4717893e-08 1.0874982e-08 -11.893467 0 Loop time of 2.49187 on 1 procs for 706 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8922772842 -11.8934666017 -11.8934666017 Force two-norm initial, final = 0.139344 9.99824e-11 Force max component initial, final = 0.129843 2.3559e-11 Final line search alpha, max atom move = 0.5 1.17795e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1421 | 2.1421 | 2.1421 | 0.0 | 85.96 Neigh | 0.025568 | 0.025568 | 0.025568 | 0.0 | 1.03 Comm | 0.042319 | 0.042319 | 0.042319 | 0.0 | 1.70 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.2809 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 13 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 : 627026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627026 -11.902158 -11.902158 -98.467412 -22.24369 12.945297 -286.10384 -11.902158 0 627100 -11.903335 -11.903335 2.2294809 2.8114425 0.97017626 2.9068239 -11.903335 0 627200 -11.903346 -11.903346 -0.06966589 -0.14215315 -0.030253131 -0.036591385 -11.903346 0 627300 -11.903346 -11.903346 0.0010905333 0.0052747252 -0.0032518801 0.0012487547 -11.903346 0 627391 -11.903346 -11.903346 -3.1187776e-05 -3.4571287e-05 4.5356258e-06 -6.3527667e-05 -11.903346 0 Loop time of 1.42573 on 1 procs for 365 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9021577976 -11.9033456253 -11.9033456253 Force two-norm initial, final = 0.13872 4.67656e-07 Force max component initial, final = 0.128611 9.96751e-08 Final line search alpha, max atom move = 0.5 4.98375e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 82.86 Neigh | 0.06179 | 0.06179 | 0.06179 | 0.0 | 4.33 Comm | 0.068952 | 0.068952 | 0.068952 | 0.0 | 4.84 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.03 Other | | 0.1131 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 20 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 : 627391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627391 -11.911583 -11.911583 -92.874143 -36.781833 21.575193 -263.41579 -11.911583 0 627400 -11.912311 -11.912311 25.608069 170.05109 -103.87866 10.651771 -11.912311 0 627500 -11.912601 -11.912601 -3.3814836 -4.0732108 -3.7622384 -2.3090017 -11.912601 0 627600 -11.912603 -11.912603 0.36384913 0.55880219 0.25231372 0.28043149 -11.912603 0 627700 -11.912603 -11.912603 0.00046906089 0.0012690502 0.00028437809 -0.00014624556 -11.912603 0 627800 -11.912603 -11.912603 0.00092594825 0.00085059256 0.00094321614 0.00098403604 -11.912603 0 627900 -11.912603 -11.912603 -2.1566952e-06 -4.8139333e-06 2.799722e-06 -4.4558742e-06 -11.912603 0 628000 -11.912603 -11.912603 4.8903011e-08 -1.3691456e-07 1.2551087e-07 1.5811271e-07 -11.912603 0 628075 -11.912603 -11.912603 3.2371367e-08 -8.7088947e-08 8.8453757e-08 9.5749293e-08 -11.912603 0 Loop time of 2.5952 on 1 procs for 684 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9115828907 -11.9126027275 -11.9126027275 Force two-norm initial, final = 0.128891 7.08885e-11 Force max component initial, final = 0.11834 4.30207e-11 Final line search alpha, max atom move = 1 4.30207e-11 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1999 | 2.1999 | 2.1999 | 0.0 | 84.77 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 1.82 Comm | 0.070429 | 0.070429 | 0.070429 | 0.0 | 2.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.010728 | 0.010728 | 0.010728 | 0.0 | 0.41 Other | | 0.2668 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 18 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 : 628075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628075 -11.91947 -11.91947 -76.351498 -51.413057 34.574603 -212.21604 -11.91947 0 628100 -11.920079 -11.920079 1.1614805 8.3983054 1.0176763 -5.9315403 -11.920079 0 628200 -11.920133 -11.920133 0.1287578 0.1268776 -0.40892109 0.66831689 -11.920133 0 628300 -11.920133 -11.920133 0.031957415 0.029954119 0.047247999 0.018670129 -11.920133 0 628400 -11.920133 -11.920133 -0.001536501 -0.0001703572 -0.013754426 0.0093152804 -11.920133 0 628451 -11.920133 -11.920133 7.4489743e-06 1.9767264e-05 -1.8056436e-05 2.0636095e-05 -11.920133 0 Loop time of 1.35026 on 1 procs for 376 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.919469611 -11.920133092 -11.920133092 Force two-norm initial, final = 0.106607 3.21239e-07 Force max component initial, final = 0.0952869 8.40313e-08 Final line search alpha, max atom move = 0.5 4.20157e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 82.26 Neigh | 0.026295 | 0.026295 | 0.026295 | 0.0 | 1.95 Comm | 0.05382 | 0.05382 | 0.05382 | 0.0 | 3.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 0.25 Other | | 0.156 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 8 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 : 628451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628451 -11.924618 -11.924618 -52.224242 -67.38357 48.650569 -137.93972 -11.924618 0 628500 -11.92488 -11.92488 6.4487703 12.341414 3.5659334 3.438963 -11.92488 0 628600 -11.924889 -11.924889 -0.14853459 0.21719184 -0.30786596 -0.35492964 -11.924889 0 628700 -11.924889 -11.924889 -0.09580539 -0.32293853 0.072735369 -0.037213009 -11.924889 0 628800 -11.924889 -11.924889 -0.030729454 0.023475482 -0.085268645 -0.030395198 -11.924889 0 628900 -11.924889 -11.924889 -0.0008347905 -0.0013536655 -0.00032354478 -0.00082716119 -11.924889 0 629000 -11.924889 -11.924889 3.1187306e-06 -7.9992794e-06 -2.8477525e-06 2.0203224e-05 -11.924889 0 629067 -11.924889 -11.924889 1.6461842e-07 -2.953894e-06 4.7278337e-06 -1.2800844e-06 -11.924889 0 Loop time of 2.31978 on 1 procs for 616 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9246179376 -11.9248891087 -11.9248891087 Force two-norm initial, final = 0.0765119 2.84166e-09 Force max component initial, final = 0.0619103 2.12094e-09 Final line search alpha, max atom move = 1 2.12094e-09 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8942 | 1.8942 | 1.8942 | 0.0 | 81.65 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 0.78 Comm | 0.16061 | 0.16061 | 0.16061 | 0.0 | 6.92 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.028618 | 0.028618 | 0.028618 | 0.0 | 1.23 Other | | 0.2181 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 6 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 : 629067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629067 -11.926359 -11.926359 -16.47731 -70.092576 63.499445 -42.838798 -11.926359 0 629100 -11.926391 -11.926391 -0.14766074 0.8086366 -0.0085187417 -1.2431001 -11.926391 0 629200 -11.926392 -11.926392 -0.0097278576 -0.099467358 0.0081072399 0.062176545 -11.926392 0 629300 -11.926392 -11.926392 -3.0214209e-05 0.0002562618 -0.0001397333 -0.00020717112 -11.926392 0 629400 -11.926392 -11.926392 -4.0950413e-07 -1.1409015e-06 -5.684387e-07 4.8082775e-07 -11.926392 0 629422 -11.926392 -11.926392 1.1049811e-08 1.9297085e-07 -2.3183906e-07 7.2017642e-08 -11.926392 0 Loop time of 1.66075 on 1 procs for 355 steps with 116 atoms 34.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9263589262 -11.9263915681 -11.9263915681 Force two-norm initial, final = 0.0472719 2.3539e-10 Force max component initial, final = 0.0314507 1.03992e-10 Final line search alpha, max atom move = 0.5 5.19961e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 82.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082715 | 0.082715 | 0.082715 | 0.0 | 4.98 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Other | | 0.2048 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629422 -11.92498 -11.92498 15.221467 -68.953126 72.480765 42.136762 -11.92498 0 629500 -11.925012 -11.925012 -0.90967366 0.2231941 -2.0486667 -0.90354841 -11.925012 0 629600 -11.925012 -11.925012 -0.19976832 -0.32519765 0.088818203 -0.36292552 -11.925012 0 629700 -11.925012 -11.925012 -0.0063943284 0.018080633 -0.026444066 -0.010819553 -11.925012 0 629800 -11.925012 -11.925012 -0.00079217177 0.0023431988 -0.0025738781 -0.002145836 -11.925012 0 629900 -11.925012 -11.925012 -1.1135483e-05 -4.5809305e-05 -0.00011732548 0.00012972834 -11.925012 0 630000 -11.925012 -11.925012 5.5457076e-06 1.2069929e-07 4.1404352e-06 1.2375988e-05 -11.925012 0 630100 -11.925012 -11.925012 2.075809e-07 2.7113117e-07 1.9926591e-07 1.5234562e-07 -11.925012 0 630182 -11.925012 -11.925012 3.381554e-08 4.6667129e-08 1.9093327e-08 3.5686163e-08 -11.925012 0 Loop time of 3.32088 on 1 procs for 760 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9249804545 -11.9250119756 -11.9250119756 Force two-norm initial, final = 0.0493402 2.87379e-11 Force max component initial, final = 0.0325197 2.0945e-11 Final line search alpha, max atom move = 1 2.0945e-11 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6637 | 2.6637 | 2.6637 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23244 | 0.23244 | 0.23244 | 0.0 | 7.00 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.03 Other | | 0.4236 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630182 -11.921583 -11.921583 39.24684 -61.205143 76.021835 102.92383 -11.921583 0 630200 -11.921705 -11.921705 3.7118363 4.0387563 3.3763204 3.7204323 -11.921705 0 630300 -11.921723 -11.921723 -0.16620147 -0.41766128 -0.1865927 0.10564957 -11.921723 0 630400 -11.921723 -11.921723 0.054693338 0.066516239 0.040269514 0.057294259 -11.921723 0 630500 -11.921723 -11.921723 -0.017017864 -0.030868148 0.036113969 -0.056299413 -11.921723 0 630600 -11.921723 -11.921723 -0.0052934135 -0.0047589072 -0.0099246542 -0.001196679 -11.921723 0 630642 -11.921723 -11.921723 1.0909872e-05 0.00025999207 0.0001056871 -0.00033294956 -11.921723 0 Loop time of 2.00957 on 1 procs for 460 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9215825154 -11.9217227965 -11.9217227965 Force two-norm initial, final = 0.0664298 4.17709e-07 Force max component initial, final = 0.0461817 1.49387e-07 Final line search alpha, max atom move = 1 1.49387e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5656 | 1.5656 | 1.5656 | 0.0 | 77.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075463 | 0.075463 | 0.075463 | 0.0 | 3.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.03 Other | | 0.3677 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 630642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630642 -11.91736 -11.91736 50.417425 -50.871552 69.506102 132.61773 -11.91736 0 630700 -11.917576 -11.917576 1.3168901 2.444518 2.5213704 -1.015218 -11.917576 0 630800 -11.91758 -11.91758 0.56196484 1.1147033 1.4284699 -0.85727859 -11.91758 0 630900 -11.917581 -11.917581 0.19942672 0.032089118 0.27424958 0.29194147 -11.917581 0 631000 -11.917581 -11.917581 -0.003136677 0.09466621 0.017133635 -0.12120988 -11.917581 0 631100 -11.917581 -11.917581 0.00043932629 0.0019634501 -0.0019047101 0.0012592388 -11.917581 0 631200 -11.917581 -11.917581 7.3559884e-05 -7.3856497e-05 0.00038889341 -9.4357258e-05 -11.917581 0 631300 -11.917581 -11.917581 2.5572945e-05 5.0726422e-05 -8.3536936e-05 0.00010952935 -11.917581 0 631348 -11.917581 -11.917581 7.8670749e-08 1.2498324e-05 -1.5552078e-05 3.2897663e-06 -11.917581 0 Loop time of 2.87257 on 1 procs for 706 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9173603514 -11.9175805494 -11.9175805494 Force two-norm initial, final = 0.0749973 3.24362e-08 Force max component initial, final = 0.059516 6.98018e-09 Final line search alpha, max atom move = 0.5 3.49009e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4962 | 2.4962 | 2.4962 | 0.0 | 86.90 Neigh | 0.0045791 | 0.0045791 | 0.0045791 | 0.0 | 0.16 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 3.73 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.2635 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 4 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 : 631348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631348 -11.913168 -11.913168 50.193011 -43.000076 58.792542 134.78657 -11.913168 0 631400 -11.913386 -11.913386 0.60133129 6.0314633 2.0251132 -6.2525827 -11.913386 0 631500 -11.913389 -11.913389 0.75413553 -0.20317275 0.097669966 2.3679094 -11.913389 0 631600 -11.91339 -11.91339 0.033762273 0.75542916 -0.62658221 -0.027560127 -11.91339 0 631700 -11.91339 -11.91339 -0.3785057 -0.16748372 -0.60027729 -0.3677561 -11.91339 0 631800 -11.91339 -11.91339 -0.007810249 -0.012243255 -0.040742635 0.029555143 -11.91339 0 631900 -11.91339 -11.91339 -0.0094043618 0.0027077572 -0.011591102 -0.019329741 -11.91339 0 632000 -11.91339 -11.91339 6.8460943e-05 0.00010829412 7.0815492e-05 2.6273213e-05 -11.91339 0 632100 -11.91339 -11.91339 -2.0228458e-05 -2.6410616e-05 4.5800724e-05 -8.0075481e-05 -11.91339 0 632200 -11.91339 -11.91339 -2.0839917e-08 2.2448391e-07 -2.1541541e-07 -7.1588253e-08 -11.91339 0 632207 -11.91339 -11.91339 -9.1304692e-09 3.8529909e-09 -1.4706035e-08 -1.6538364e-08 -11.91339 0 Loop time of 3.62171 on 1 procs for 859 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9131675589 -11.9133899687 -11.9133899687 Force two-norm initial, final = 0.07303 1.36425e-11 Force max component initial, final = 0.0605037 7.42344e-12 Final line search alpha, max atom move = 0.5 3.71172e-12 Iterations, force evaluations = 859 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1235 | 3.1235 | 3.1235 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 3.13 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.48 Other | | 0.3672 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 632207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632207 -11.909501 -11.909501 44.980709 -32.599332 48.200908 119.34055 -11.909501 0 632300 -11.909676 -11.909676 -0.24368197 0.98439311 -1.2392317 -0.47620734 -11.909676 0 632400 -11.909676 -11.909676 -0.067268211 0.41704338 -0.14162585 -0.47722216 -11.909676 0 632500 -11.909676 -11.909676 0.0027419662 -0.0057344744 0.026912441 -0.012952068 -11.909676 0 632600 -11.909676 -11.909676 -0.00012856359 -3.9669254e-06 -0.00030718715 -7.4536697e-05 -11.909676 0 632614 -11.909676 -11.909676 4.7922036e-05 0.00011301328 7.0348241e-05 -3.9595414e-05 -11.909676 0 Loop time of 1.4348 on 1 procs for 407 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9095008279 -11.9096758351 -11.9096758351 Force two-norm initial, final = 0.0634557 1.18392e-07 Force max component initial, final = 0.053583 5.07579e-08 Final line search alpha, max atom move = 0.5 2.53789e-08 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 2.73 Output | 0.024562 | 0.024562 | 0.024562 | 0.0 | 1.71 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.03 Other | | 0.1461 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 632614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632614 -11.90663 -11.90663 34.668327 -24.179848 34.775279 93.409551 -11.90663 0 632700 -11.906738 -11.906738 -0.14264303 -0.59256168 0.30929242 -0.14465983 -11.906738 0 632800 -11.906739 -11.906739 -0.00032747289 0.039465915 -0.033947106 -0.0065012276 -11.906739 0 632900 -11.906739 -11.906739 0.026417485 -0.0025408972 0.040002217 0.041791134 -11.906739 0 633000 -11.906739 -11.906739 -9.8764477e-05 -0.001632842 -0.00026028855 0.0015968371 -11.906739 0 633100 -11.906739 -11.906739 -0.00031914411 -0.00025314932 -1.1930899e-05 -0.00069235212 -11.906739 0 633200 -11.906739 -11.906739 3.9832393e-05 0.00025912698 -0.00013066685 -8.9629469e-06 -11.906739 0 633300 -11.906739 -11.906739 3.8878353e-05 -2.7262448e-05 5.8645769e-05 8.5251737e-05 -11.906739 0 633400 -11.906739 -11.906739 -7.55678e-07 9.8709519e-07 -2.43132e-06 -8.2280916e-07 -11.906739 0 633500 -11.906739 -11.906739 -1.5694585e-08 -1.0264884e-08 -2.3701015e-08 -1.3117856e-08 -11.906739 0 633547 -11.906739 -11.906739 -9.883965e-10 -1.8270348e-10 -9.9853258e-10 -1.7839534e-09 -11.906739 0 Loop time of 3.29564 on 1 procs for 933 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9066299292 -11.9067385482 -11.9067385482 Force two-norm initial, final = 0.0491181 1.00871e-12 Force max component initial, final = 0.0419493 8.01134e-13 Final line search alpha, max atom move = 1 8.01134e-13 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8055 | 2.8055 | 2.8055 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085962 | 0.085962 | 0.085962 | 0.0 | 2.61 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.03 Other | | 0.4028 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 633547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633547 -11.904698 -11.904698 23.847312 -14.812029 22.72541 63.628555 -11.904698 0 633600 -11.904748 -11.904748 -0.27497817 0.34723563 -0.77521559 -0.39695454 -11.904748 0 633700 -11.904749 -11.904749 -0.012532584 0.0060988576 0.010374861 -0.054071472 -11.904749 0 633800 -11.904749 -11.904749 0.0011610495 -0.00023817082 0.0017074636 0.0020138559 -11.904749 0 633900 -11.904749 -11.904749 3.9138883e-06 3.4683704e-05 -8.5200663e-05 6.2258624e-05 -11.904749 0 634000 -11.904749 -11.904749 2.2109322e-06 2.1487629e-06 2.7231592e-06 1.7608746e-06 -11.904749 0 634100 -11.904749 -11.904749 1.8533343e-10 1.9270687e-09 -6.4212175e-09 5.0501492e-09 -11.904749 0 634138 -11.904749 -11.904749 4.6352231e-10 3.4270061e-10 1.1937758e-09 -1.4590949e-10 -11.904749 0 Loop time of 2.19962 on 1 procs for 591 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9046980719 -11.90474859 -11.90474859 Force two-norm initial, final = 0.0331292 6.5611e-13 Force max component initial, final = 0.0285799 5.36261e-13 Final line search alpha, max atom move = 1 5.36261e-13 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 1.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.2239 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634138 -11.903782 -11.903782 11.481099 -7.911569 11.284687 31.07018 -11.903782 0 634200 -11.903794 -11.903794 -0.18791438 -0.39760116 -0.38538326 0.21924128 -11.903794 0 634300 -11.903794 -11.903794 -0.033983159 -0.085420778 -0.0055070058 -0.011021693 -11.903794 0 634400 -11.903794 -11.903794 -0.0019847514 -0.0116184 -0.00088640829 0.0065505546 -11.903794 0 634493 -11.903794 -11.903794 -5.2639166e-06 -1.8217888e-06 7.7611297e-05 -9.1581258e-05 -11.903794 0 Loop time of 1.42806 on 1 procs for 355 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9037818998 -11.9037938659 -11.9037938659 Force two-norm initial, final = 0.0162454 8.56047e-07 Force max component initial, final = 0.0139574 1.47803e-07 Final line search alpha, max atom move = 0.5 7.39014e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09841 | 0.09841 | 0.09841 | 0.0 | 6.89 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.012177 | 0.012177 | 0.012177 | 0.0 | 0.85 Other | | 0.1337 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634493 -11.903894 -11.903894 -1.4205037 -0.15700896 -1.1225207 -2.9819815 -11.903894 0 634500 -11.903894 -11.903894 0.27494232 -0.51576549 1.028553 0.31203947 -11.903894 0 634600 -11.903894 -11.903894 -0.00077574955 -0.0011331175 -0.0049978979 0.0038037667 -11.903894 0 634700 -11.903894 -11.903894 9.9891827e-08 4.3519286e-07 -5.3469947e-07 3.9918209e-07 -11.903894 0 634800 -11.903894 -11.903894 4.8412997e-08 6.5438858e-08 4.5053004e-08 3.474713e-08 -11.903894 0 634833 -11.903894 -11.903894 1.3402947e-09 -1.9735313e-09 1.5850161e-09 4.4093993e-09 -11.903894 0 Loop time of 0.909378 on 1 procs for 340 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9038936857 -11.9038937806 -11.9038937806 Force two-norm initial, final = 0.00150688 2.30509e-12 Force max component initial, final = 0.00133965 1.98092e-12 Final line search alpha, max atom move = 1 1.98092e-12 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7823 | 0.7823 | 0.7823 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045975 | 0.045975 | 0.045975 | 0.0 | 5.06 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.04 Other | | 0.08064 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634833 -11.905034 -11.905034 -13.587005 7.5747694 -12.41115 -35.924636 -11.905034 0 634900 -11.90505 -11.90505 -0.98627727 -2.4924688 -0.18980186 -0.27656119 -11.90505 0 635000 -11.90505 -11.90505 0.052897154 0.46013198 0.057242592 -0.35868311 -11.90505 0 635100 -11.90505 -11.90505 -0.015789651 0.032437648 0.0020979585 -0.08190456 -11.90505 0 635200 -11.90505 -11.90505 0.0050338495 0.0040587082 0.010059693 0.00098314673 -11.90505 0 635300 -11.90505 -11.90505 -0.0017902833 -0.0073903101 0.0008654268 0.0011540335 -11.90505 0 635400 -11.90505 -11.90505 2.8468351e-05 1.9429982e-05 0.0001014918 -3.551673e-05 -11.90505 0 635500 -11.90505 -11.90505 -6.1000922e-06 -1.6491885e-05 -7.9285545e-06 6.1201631e-06 -11.90505 0 635600 -11.90505 -11.90505 1.9379406e-08 1.147917e-07 -7.5329749e-08 1.8676268e-08 -11.90505 0 635615 -11.90505 -11.90505 -4.0666218e-08 -1.7734496e-07 1.9893944e-07 -1.4359314e-07 -11.90505 0 Loop time of 1.92649 on 1 procs for 782 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9050336377 -11.9050497861 -11.9050497861 Force two-norm initial, final = 0.0185165 1.38454e-10 Force max component initial, final = 0.016139 8.93672e-11 Final line search alpha, max atom move = 1 8.93672e-11 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062744 | 0.062744 | 0.062744 | 0.0 | 3.26 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.2114 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635615 -11.90717 -11.90717 -23.272733 18.160798 -23.081441 -64.897557 -11.90717 0 635700 -11.907225 -11.907225 0.74825742 0.82575198 -0.63185501 2.0508753 -11.907225 0 635800 -11.907225 -11.907225 -0.015811806 -0.02207916 0.0010236426 -0.026379899 -11.907225 0 635900 -11.907225 -11.907225 -0.00038010178 -0.0011067265 -0.00045148939 0.00041791054 -11.907225 0 636000 -11.907225 -11.907225 -3.1951715e-05 -0.00025923969 4.9119155e-05 0.00011426539 -11.907225 0 636100 -11.907225 -11.907225 -2.2052947e-06 -3.2270758e-06 3.5936351e-07 -3.7481718e-06 -11.907225 0 636200 -11.907225 -11.907225 5.2283768e-11 -1.9908219e-10 -4.5835222e-09 4.9394557e-09 -11.907225 0 636211 -11.907225 -11.907225 -6.6867116e-10 -7.7203056e-10 -4.0340699e-10 -8.3057593e-10 -11.907225 0 Loop time of 1.92479 on 1 procs for 596 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9071695118 -11.9072254323 -11.9072254323 Force two-norm initial, final = 0.0340824 6.66986e-13 Force max component initial, final = 0.0291529 3.73115e-13 Final line search alpha, max atom move = 1 3.73115e-13 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 5.78 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.1873 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 636211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636211 -11.910219 -11.910219 -34.604222 23.012986 -34.257852 -92.567801 -11.910219 0 636300 -11.910333 -11.910333 -0.52965409 -0.43168741 0.8739611 -2.031236 -11.910333 0 636400 -11.910333 -11.910333 0.63623504 0.56349764 0.75053583 0.59467164 -11.910333 0 636500 -11.910334 -11.910334 0.086660387 0.16473621 0.061466804 0.033778144 -11.910334 0 636600 -11.910334 -11.910334 0.0061477546 0.008040966 0.0055135112 0.0048887866 -11.910334 0 636700 -11.910334 -11.910334 0.00023364723 -0.002390276 0.00071768655 0.0023735312 -11.910334 0 636800 -11.910334 -11.910334 -0.00029108073 -0.00031481533 -0.00026674664 -0.00029168022 -11.910334 0 636900 -11.910334 -11.910334 4.5667124e-05 0.00027675989 -4.8872719e-06 -0.00013487125 -11.910334 0 637000 -11.910334 -11.910334 -2.1156515e-05 -1.6494243e-05 -2.8061846e-05 -1.8913455e-05 -11.910334 0 637064 -11.910334 -11.910334 -1.9211268e-05 -2.8682763e-05 -1.3443312e-05 -1.5507727e-05 -11.910334 0 Loop time of 2.60317 on 1 procs for 853 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 = -11.910219304 -11.9103335183 -11.9103335183 Force two-norm initial, final = 0.0484609 1.59667e-08 Force max component initial, final = 0.0415776 1.28799e-08 Final line search alpha, max atom move = 1 1.28799e-08 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1788 | 2.1788 | 2.1788 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 4.76 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.2995 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637064 -11.914011 -11.914011 -41.492288 31.914897 -44.447774 -111.94399 -11.914011 0 637100 -11.914175 -11.914175 -1.0618557 0.35546239 3.32276 -6.8637893 -11.914175 0 637200 -11.914184 -11.914184 -0.061915104 -0.063861925 -0.073143674 -0.048739714 -11.914184 0 637273 -11.914184 -11.914184 0.00084750183 -0.0031088419 0.0037259328 0.0019254146 -11.914184 0 Loop time of 0.723389 on 1 procs for 209 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9140107007 -11.9141835238 -11.9141835238 Force two-norm initial, final = 0.0595546 2.93201e-06 Force max component initial, final = 0.0502714 1.67296e-06 Final line search alpha, max atom move = 1 1.67296e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 82.85 Neigh | 0.010834 | 0.010834 | 0.010834 | 0.0 | 1.50 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 1.93 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.012488 | 0.012488 | 0.012488 | 0.0 | 1.73 Other | | 0.08678 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 8 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 : 637273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637273 -11.918229 -11.918229 -46.156507 40.178991 -54.37302 -124.27549 -11.918229 0 637300 -11.918424 -11.918424 8.2183469 15.087351 3.9064316 5.6612578 -11.918424 0 637400 -11.918441 -11.918441 -0.82304781 -1.5229012 -0.38102309 -0.56521917 -11.918441 0 637500 -11.918441 -11.918441 -0.0012723042 -0.0039987041 -0.00041068939 0.00059248097 -11.918441 0 637600 -11.918441 -11.918441 0.00015291048 6.4986301e-05 4.2794206e-05 0.00035095094 -11.918441 0 637700 -11.918441 -11.918441 -9.2434821e-07 -2.693234e-06 -2.1429072e-07 1.3448011e-07 -11.918441 0 637800 -11.918441 -11.918441 -7.5435058e-07 1.5941584e-06 1.0305005e-07 -3.9602602e-06 -11.918441 0 637900 -11.918441 -11.918441 -1.4341334e-08 -2.1386613e-08 -1.4199351e-08 -7.4380387e-09 -11.918441 0 638000 -11.918441 -11.918441 -3.2859268e-10 -1.0876963e-09 -2.9425016e-09 3.0444198e-09 -11.918441 0 638049 -11.918441 -11.918441 2.4308048e-10 1.0918129e-09 4.6371336e-10 -8.2628477e-10 -11.918441 0 Loop time of 2.54663 on 1 procs for 776 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9182291317 -11.918441303 -11.918441303 Force two-norm initial, final = 0.0673642 8.38221e-13 Force max component initial, final = 0.055797 4.90011e-13 Final line search alpha, max atom move = 1 4.90011e-13 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1377 | 2.1377 | 2.1377 | 0.0 | 83.94 Neigh | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.09 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 4.48 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.03 Other | | 0.2914 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 2 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 : 638049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638049 -11.922346 -11.922346 -44.338825 48.976254 -63.020938 -118.97179 -11.922346 0 638100 -11.92254 -11.92254 -2.6840519 -5.2844212 0.52053607 -3.2882704 -11.92254 0 638200 -11.922543 -11.922543 -0.66400278 -0.9116651 0.24580828 -1.3261515 -11.922543 0 638300 -11.922544 -11.922544 -0.1225276 0.13987132 0.044624644 -0.55207877 -11.922544 0 638400 -11.922544 -11.922544 -0.062500121 -0.04589564 -0.078435575 -0.063169149 -11.922544 0 638500 -11.922544 -11.922544 -0.0030975594 0.0014958818 -0.013531168 0.0027426084 -11.922544 0 638600 -11.922544 -11.922544 -0.00053496271 -0.00068987269 0.00049910362 -0.0014141191 -11.922544 0 638700 -11.922544 -11.922544 -0.00037095267 -0.00084015608 -0.00028129661 8.5946762e-06 -11.922544 0 638755 -11.922544 -11.922544 -4.017735e-08 -6.5273235e-07 4.3770322e-07 9.4497071e-08 -11.922544 0 Loop time of 2.25434 on 1 procs for 706 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9223458415 -11.9225439378 -11.9225439378 Force two-norm initial, final = 0.0678415 1.45265e-08 Force max component initial, final = 0.0534029 3.1438e-09 Final line search alpha, max atom move = 0.5 1.5719e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8861 | 1.8861 | 1.8861 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11381 | 0.11381 | 0.11381 | 0.0 | 5.05 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Other | | 0.2535 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 638755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638755 -11.92551 -11.92551 -32.719624 58.920555 -68.749882 -88.329545 -11.92551 0 638800 -11.925623 -11.925623 -3.5343056 -6.3805044 -7.365968 3.1435556 -11.925623 0 638900 -11.925626 -11.925626 0.001186245 -0.0099527554 -0.0045552921 0.018066783 -11.925626 0 639000 -11.925626 -11.925626 -0.0035381613 -0.0066981412 -0.0017037873 -0.0022125553 -11.925626 0 639100 -11.925626 -11.925626 7.4685227e-06 -4.2318491e-06 5.6086952e-05 -2.9449535e-05 -11.925626 0 639110 -11.925626 -11.925626 -1.6166257e-08 -5.010084e-08 3.0534706e-07 -3.0374499e-07 -11.925626 0 Loop time of 1.00665 on 1 procs for 355 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9255099797 -11.925626064 -11.925626064 Force two-norm initial, final = 0.0590963 6.3761e-09 Force max component initial, final = 0.0396396 1.58324e-09 Final line search alpha, max atom move = 0.5 7.91618e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84426 | 0.84426 | 0.84426 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040587 | 0.040587 | 0.040587 | 0.0 | 4.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.04 Other | | 0.1213 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 639110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639110 -11.926608 -11.926608 -10.529571 67.790713 -69.771084 -29.608344 -11.926608 0 639200 -11.926628 -11.926628 -0.09844984 0.13770385 -0.74047759 0.30742422 -11.926628 0 639300 -11.926628 -11.926628 0.04904204 -0.032085261 0.16640035 0.01281103 -11.926628 0 639400 -11.926628 -11.926628 -0.043208453 -0.090201811 -0.035635012 -0.0037885359 -11.926628 0 639500 -11.926628 -11.926628 0.0083754763 0.0018864526 0.01957339 0.0036665867 -11.926628 0 639600 -11.926628 -11.926628 0.0023090344 0.0064732533 -0.0012338693 0.0016877191 -11.926628 0 639700 -11.926628 -11.926628 0.00026139131 -0.00043191373 0.00054308783 0.00067299983 -11.926628 0 639800 -11.926628 -11.926628 1.2375704e-05 4.3490613e-05 2.0643459e-05 -2.700696e-05 -11.926628 0 639808 -11.926628 -11.926628 3.3678267e-05 0.00021817085 8.7743134e-06 -0.00012591036 -11.926628 0 Loop time of 2.22352 on 1 procs for 698 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 = -11.9266084022 -11.9266284435 -11.9266284435 Force two-norm initial, final = 0.0459619 1.17286e-07 Force max component initial, final = 0.0313061 9.78619e-08 Final line search alpha, max atom move = 1 9.78619e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8346 | 1.8346 | 1.8346 | 0.0 | 82.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096851 | 0.096851 | 0.096851 | 0.0 | 4.36 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.03 Other | | 0.2911 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 639808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639808 -11.924584 -11.924584 22.682193 72.931352 -64.540366 59.655593 -11.924584 0 639900 -11.924638 -11.924638 0.043880273 0.055936573 -0.0056177016 0.081321948 -11.924638 0 640000 -11.924638 -11.924638 0.023885682 0.0055094165 0.0062166423 0.059930986 -11.924638 0 640100 -11.924638 -11.924638 0.00045923658 0.00023944964 0.0011103244 2.7935673e-05 -11.924638 0 640163 -11.924638 -11.924638 1.4156188e-08 -1.2788952e-06 3.3947608e-07 9.8188764e-07 -11.924638 0 Loop time of 1.07409 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9245841814 -11.92463805 -11.92463805 Force two-norm initial, final = 0.052446 4.37866e-09 Force max component initial, final = 0.0327224 9.77171e-10 Final line search alpha, max atom move = 0.5 4.88585e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92115 | 0.92115 | 0.92115 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 3.46 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.03 Other | | 0.1153 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640163 -11.919044 -11.919044 60.98623 70.460743 -53.79094 166.28889 -11.919044 0 640200 -11.919378 -11.919378 -2.5600068 0.41793963 -2.3802517 -5.7177082 -11.919378 0 640300 -11.919391 -11.919391 -0.66230762 -0.79755385 -1.0171399 -0.17222911 -11.919391 0 640400 -11.919392 -11.919392 0.0046602664 -0.076853946 -0.11575934 0.20659409 -11.919392 0 640500 -11.919392 -11.919392 -0.022586826 -0.049607343 -0.012840507 -0.0053126272 -11.919392 0 640600 -11.919392 -11.919392 0.0030856762 0.0020504672 0.0025904946 0.0046160668 -11.919392 0 640700 -11.919392 -11.919392 -3.1471418e-07 6.5316811e-06 -2.1558724e-06 -5.3199513e-06 -11.919392 0 640800 -11.919392 -11.919392 -7.9473582e-08 -2.5896492e-07 -7.9781681e-08 1.0032586e-07 -11.919392 0 640900 -11.919392 -11.919392 -1.1617632e-09 -3.5633017e-09 1.1199111e-09 -1.041899e-09 -11.919392 0 640935 -11.919392 -11.919392 -1.5061492e-09 -2.4710888e-09 -1.7410177e-09 -3.0634091e-10 -11.919392 0 Loop time of 2.40193 on 1 procs for 772 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9190435766 -11.9193916389 -11.9193916389 Force two-norm initial, final = 0.0900787 1.70399e-12 Force max component initial, final = 0.0746174 1.10901e-12 Final line search alpha, max atom move = 1 1.10901e-12 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9377 | 1.9377 | 1.9377 | 0.0 | 80.67 Neigh | 0.0071747 | 0.0071747 | 0.0071747 | 0.0 | 0.30 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 5.19 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.03 Other | | 0.3313 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 640935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640935 -11.91066 -11.91066 96.59735 61.076759 -38.717759 267.43305 -11.91066 0 641000 -11.911467 -11.911467 1.6153256 -4.685558 -1.4404875 10.972022 -11.911467 0 641100 -11.911486 -11.911486 -0.119414 -0.59455409 0.017615918 0.21869617 -11.911486 0 641200 -11.911486 -11.911486 -0.047590095 -0.14725744 0.18170658 -0.17721943 -11.911486 0 641300 -11.911486 -11.911486 0.0072996678 0.031053707 0.0089246778 -0.018079382 -11.911486 0 641400 -11.911486 -11.911486 -0.0032102068 -0.025024784 0.0018735704 0.013520594 -11.911486 0 641500 -11.911486 -11.911486 -0.0016714492 0.0015800592 -0.0023565276 -0.0042378792 -11.911486 0 641600 -11.911486 -11.911486 -0.0035787742 -0.0061488463 -0.0013308625 -0.0032566138 -11.911486 0 641700 -11.911486 -11.911486 -0.00084591796 -0.0013568234 -0.00085509724 -0.00032583326 -11.911486 0 641800 -11.911486 -11.911486 -4.4189189e-05 -8.0622082e-05 -6.9993359e-05 1.8047873e-05 -11.911486 0 641900 -11.911486 -11.911486 -3.8363751e-05 -2.913062e-07 -0.00019031468 7.5514735e-05 -11.911486 0 641998 -11.911486 -11.911486 1.2442347e-08 9.277933e-07 5.3612537e-06 -6.25172e-06 -11.911486 0 Loop time of 3.65748 on 1 procs for 1063 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9106598597 -11.9114864858 -11.9114864858 Force two-norm initial, final = 0.133704 6.42244e-09 Force max component initial, final = 0.120036 2.80573e-09 Final line search alpha, max atom move = 0.5 1.40287e-09 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1754 | 3.1754 | 3.1754 | 0.0 | 86.82 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.50 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 3.09 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.03 Other | | 0.3494 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 5 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 : 641998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641998 -11.900787 -11.900787 119.22668 44.831965 -25.586881 338.43494 -11.900787 0 642000 -11.900899 -11.900899 26.084211 67.492121 100.67807 -89.917555 -11.900899 0 642100 -11.902025 -11.902025 -0.62807511 1.7739944 -7.4162384 3.7580187 -11.902025 0 642200 -11.902028 -11.902028 -1.5829381 -1.9657337 -1.474859 -1.3082216 -11.902028 0 642300 -11.902028 -11.902028 -0.6500762 -0.45907856 -0.99244195 -0.49870809 -11.902028 0 642400 -11.902028 -11.902028 0.019003179 0.053605603 -0.053045637 0.056449569 -11.902028 0 642500 -11.902028 -11.902028 0.0014974155 -0.0014061121 0.0096895988 -0.0037912401 -11.902028 0 642600 -11.902028 -11.902028 -3.6179092e-06 6.3098069e-07 5.2068285e-05 -6.3552993e-05 -11.902028 0 642700 -11.902028 -11.902028 -2.8704195e-07 -1.1833381e-07 -4.3374039e-07 -3.0905166e-07 -11.902028 0 642704 -11.902028 -11.902028 1.6912397e-09 6.8224662e-09 9.4544053e-11 -1.8432911e-09 -11.902028 0 Loop time of 2.31701 on 1 procs for 706 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9007868051 -11.9020284414 -11.9020284414 Force two-norm initial, final = 0.165418 1.57795e-10 Force max component initial, final = 0.151972 3.86432e-11 Final line search alpha, max atom move = 0.5 1.93216e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.924 | 1.924 | 1.924 | 0.0 | 83.04 Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 1.47 Comm | 0.070467 | 0.070467 | 0.070467 | 0.0 | 3.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.03 Other | | 0.2876 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 15 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 : 642704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642704 -11.890678 -11.890678 126.52364 28.13042 -15.486138 366.92665 -11.890678 0 642800 -11.892098 -11.892098 -2.6555249 -4.0412206 -1.1695768 -2.7557774 -11.892098 0 642900 -11.892101 -11.892101 -0.0073644482 0.097644839 0.082812167 -0.20255035 -11.892101 0 643000 -11.892101 -11.892101 0.028182544 0.084746285 0.074379841 -0.074578494 -11.892101 0 643100 -11.892101 -11.892101 0.001144191 0.0027606113 -0.0055675322 0.0062394941 -11.892101 0 643200 -11.892101 -11.892101 0.0014806266 0.00080266472 0.0027134943 0.00092572073 -11.892101 0 643300 -11.892101 -11.892101 -3.6587228e-05 -1.1884616e-05 -3.1585206e-05 -6.6291862e-05 -11.892101 0 643390 -11.892101 -11.892101 3.2096821e-05 1.8692968e-05 0.00010788907 -3.0291573e-05 -11.892101 0 Loop time of 2.2929 on 1 procs for 686 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8906783164 -11.8921008993 -11.8921008993 Force two-norm initial, final = 0.178075 5.27095e-08 Force max component initial, final = 0.164857 4.85026e-08 Final line search alpha, max atom move = 1 4.85026e-08 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9304 | 1.9304 | 1.9304 | 0.0 | 84.19 Neigh | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 0.11 Comm | 0.081409 | 0.081409 | 0.081409 | 0.0 | 3.55 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.03 Other | | 0.2777 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 2 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 : 643390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643390 -11.8811 -11.8811 122.43156 10.134689 -8.4103317 365.57033 -11.8811 0 643400 -11.882226 -11.882226 14.10543 -0.80015256 5.6155797 37.500862 -11.882226 0 643500 -11.882487 -11.882487 0.39157294 1.1328936 -2.4207179 2.4625432 -11.882487 0 643600 -11.88249 -11.88249 0.20454957 -0.52978795 0.00035680699 1.1430799 -11.88249 0 643700 -11.88249 -11.88249 0.16927481 0.43765721 0.16022066 -0.090053459 -11.88249 0 643800 -11.882491 -11.882491 0.015808872 0.033346421 0.060501376 -0.046421179 -11.882491 0 643900 -11.882491 -11.882491 0.0015487773 -0.0065510942 0.016061334 -0.0048639084 -11.882491 0 644000 -11.882491 -11.882491 -0.00080820019 -0.0007944011 -0.00080239585 -0.00082780363 -11.882491 0 644100 -11.882491 -11.882491 3.3125497e-08 -3.3681625e-06 -3.7157916e-06 7.1833305e-06 -11.882491 0 644200 -11.882491 -11.882491 -2.7694497e-06 -2.9051155e-06 -3.72457e-06 -1.6786635e-06 -11.882491 0 644300 -11.882491 -11.882491 -7.9809295e-09 -1.3265601e-08 2.8576442e-08 -3.9253629e-08 -11.882491 0 644371 -11.882491 -11.882491 -1.6938239e-09 -1.8909207e-09 -1.5498461e-09 -1.6407048e-09 -11.882491 0 Loop time of 3.52283 on 1 procs for 981 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.881100184 -11.8824906055 -11.8824906055 Force two-norm initial, final = 0.176731 1.93471e-12 Force max component initial, final = 0.164349 8.50736e-13 Final line search alpha, max atom move = 1 8.50736e-13 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0347 | 3.0347 | 3.0347 | 0.0 | 86.14 Neigh | 0.0349 | 0.0349 | 0.0349 | 0.0 | 0.99 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 3.64 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.03 Other | | 0.3237 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 9 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 : 644371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644371 -11.87243 -11.87243 114.27736 0.56843759 -3.6582427 345.92189 -11.87243 0 644400 -11.873581 -11.873581 -1.7343001 0.12501816 2.0858655 -7.413784 -11.873581 0 644500 -11.873652 -11.873652 0.30850962 1.4546143 0.17027284 -0.69935823 -11.873652 0 644600 -11.873653 -11.873653 -0.53750006 -0.51769197 -0.96678099 -0.12802722 -11.873653 0 644700 -11.873653 -11.873653 -0.093283336 -0.10378645 -0.041296105 -0.13476745 -11.873653 0 644800 -11.873653 -11.873653 -0.02399557 -0.012444143 -0.039180477 -0.020362092 -11.873653 0 644900 -11.873653 -11.873653 -0.012456823 0.0019098613 -0.040309549 0.0010292173 -11.873653 0 645000 -11.873653 -11.873653 2.8209853e-05 -0.00013584369 4.5272005e-05 0.00017520125 -11.873653 0 645100 -11.873653 -11.873653 7.826785e-05 8.5198113e-05 0.00012261681 2.6988625e-05 -11.873653 0 645111 -11.873653 -11.873653 -6.2541591e-06 -1.3535025e-05 -1.8684593e-05 1.345714e-05 -11.873653 0 Loop time of 2.5349 on 1 procs for 740 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8724295347 -11.8736527122 -11.8736527122 Force two-norm initial, final = 0.166845 1.65279e-08 Force max component initial, final = 0.155613 8.40985e-09 Final line search alpha, max atom move = 1 8.40985e-09 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1358 | 2.1358 | 2.1358 | 0.0 | 84.26 Neigh | 0.018142 | 0.018142 | 0.018142 | 0.0 | 0.72 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 4.07 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.2768 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 5 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 : 645111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645111 -11.864795 -11.864795 102.60883 -5.9462513 -1.0528054 314.82556 -11.864795 0 645200 -11.865797 -11.865797 -2.063592 8.1971542 -11.768989 -2.6189414 -11.865797 0 645300 -11.865802 -11.865802 0.48680612 0.30696493 0.7885613 0.36489213 -11.865802 0 645400 -11.865802 -11.865802 0.020802197 -0.084405889 0.10884603 0.037966446 -11.865802 0 645500 -11.865802 -11.865802 -0.00046624738 0.012691185 -0.013473453 -0.00061647481 -11.865802 0 645530 -11.865802 -11.865802 -0.0087775081 0.0015166859 -0.010297896 -0.017551314 -11.865802 0 Loop time of 1.41485 on 1 procs for 419 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8647950597 -11.8658023025 -11.8658023025 Force two-norm initial, final = 0.151592 9.40962e-06 Force max component initial, final = 0.14171 7.9001e-06 Final line search alpha, max atom move = 1 7.9001e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 81.60 Neigh | 0.004976 | 0.004976 | 0.004976 | 0.0 | 0.35 Comm | 0.059941 | 0.059941 | 0.059941 | 0.0 | 4.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.04 Other | | 0.1948 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 4 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 : 645530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645530 -11.865205 -11.865205 6.9848701 1.6680286 -2.5919464 21.878528 -11.865205 0 645600 -11.86521 -11.86521 -0.10365871 -0.15695932 -0.11067715 -0.043339672 -11.86521 0 645700 -11.86521 -11.86521 -0.015706305 0.012202828 -0.038913886 -0.020407856 -11.86521 0 645782 -11.86521 -11.86521 -0.0026438435 -0.00093689912 -0.0038353631 -0.0031592682 -11.86521 0 Loop time of 1.05286 on 1 procs for 252 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8652046423 -11.865210182 -11.865210182 Force two-norm initial, final = 0.0106148 2.42823e-06 Force max component initial, final = 0.00985369 1.72746e-06 Final line search alpha, max atom move = 1 1.72746e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96281 | 0.96281 | 0.96281 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 1.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Other | | 0.0749 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 645782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645782 -11.85765 -11.85765 89.207653 -9.8772947 -0.31265116 277.8129 -11.85765 0 645800 -11.858337 -11.858337 19.961003 11.341608 35.148829 13.392573 -11.858337 0 645900 -11.858431 -11.858431 1.4087952 -2.7513481 1.395131 5.5826026 -11.858431 0 646000 -11.858432 -11.858432 0.09204182 -0.3153609 0.24939633 0.34209002 -11.858432 0 646100 -11.858432 -11.858432 0.093222095 0.1602118 0.058585714 0.060868766 -11.858432 0 646200 -11.858432 -11.858432 0.00011804247 0.0027414531 0.0035389375 -0.0059262631 -11.858432 0 646300 -11.858432 -11.858432 2.2599722e-05 3.5078324e-06 1.1298547e-05 5.2992787e-05 -11.858432 0 646369 -11.858432 -11.858432 -1.417799e-05 -2.1216223e-05 -2.0984272e-05 -3.3347474e-07 -11.858432 0 Loop time of 1.72171 on 1 procs for 587 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8576495611 -11.8584318085 -11.8584318085 Force two-norm initial, final = 0.133608 1.39856e-08 Force max component initial, final = 0.125127 9.56136e-09 Final line search alpha, max atom move = 1 9.56136e-09 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 80.94 Neigh | 0.031723 | 0.031723 | 0.031723 | 0.0 | 1.84 Comm | 0.058252 | 0.058252 | 0.058252 | 0.0 | 3.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.2374 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 8 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 : 646369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646369 -11.852137 -11.852137 74.692346 -12.75349 0.47010524 236.36042 -11.852137 0 646400 -11.852676 -11.852676 -1.5703847 -3.6163346 3.6649797 -4.759799 -11.852676 0 646500 -11.85271 -11.85271 -0.66065281 0.028297799 -1.5411139 -0.46914233 -11.85271 0 646600 -11.852711 -11.852711 -0.028978716 -0.096047221 0.030474243 -0.021363171 -11.852711 0 646700 -11.852711 -11.852711 -0.10126221 -0.11039452 -0.097160938 -0.096231169 -11.852711 0 646800 -11.852711 -11.852711 -0.0020680377 -0.0025380312 -0.00090997431 -0.0027561076 -11.852711 0 646900 -11.852711 -11.852711 0.00022103136 0.00013104543 0.00029271502 0.00023933362 -11.852711 0 647000 -11.852711 -11.852711 -6.5410105e-05 -7.4984182e-05 -6.7913046e-05 -5.3333087e-05 -11.852711 0 647086 -11.852711 -11.852711 1.2002695e-07 4.6357637e-07 8.7961912e-08 -1.9145742e-07 -11.852711 0 Loop time of 2.90393 on 1 procs for 717 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8521373714 -11.8527105304 -11.8527105304 Force two-norm initial, final = 0.113677 7.24907e-10 Force max component initial, final = 0.106512 2.09008e-10 Final line search alpha, max atom move = 0.5 1.04504e-10 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4567 | 2.4567 | 2.4567 | 0.0 | 84.60 Neigh | 0.060489 | 0.060489 | 0.060489 | 0.0 | 2.08 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 3.70 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.2782 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 8 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 : 647086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647086 -11.8476 -11.8476 60.6999 -13.894539 0.28289178 195.71135 -11.8476 0 647100 -11.847938 -11.847938 -6.2509157 -2.4318 -10.24829 -6.0726572 -11.847938 0 647200 -11.847998 -11.847998 0.66525364 -0.80557125 0.27337691 2.5279553 -11.847998 0 647300 -11.847998 -11.847998 -0.08493969 0.062392828 -0.0079650847 -0.30924681 -11.847998 0 647400 -11.847998 -11.847998 0.01056104 -0.02029605 0.019720728 0.032258443 -11.847998 0 647500 -11.847998 -11.847998 -0.0014786598 -0.0086448104 -0.0039818097 0.0081906408 -11.847998 0 647600 -11.847998 -11.847998 0.0068459905 0.0059531569 0.0058228611 0.0087619535 -11.847998 0 647700 -11.847998 -11.847998 -0.00037212393 -0.00014794183 -0.0037345516 0.0027661216 -11.847998 0 647744 -11.847998 -11.847998 -0.00077418027 -0.0061836722 0.0011585327 0.0027025988 -11.847998 0 Loop time of 2.38475 on 1 procs for 658 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8476003802 -11.8479980827 -11.8479980827 Force two-norm initial, final = 0.0941448 3.50673e-06 Force max component initial, final = 0.0882338 2.78899e-06 Final line search alpha, max atom move = 1 2.78899e-06 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2 | 2 | 2 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 5.15 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.2611 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 647744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647744 -11.843987 -11.843987 48.451354 -12.521883 1.3312687 156.54468 -11.843987 0 647800 -11.844241 -11.844241 0.17275892 -5.0466131 7.8917122 -2.3268223 -11.844241 0 647900 -11.844245 -11.844245 0.6431837 0.65970125 0.47436656 0.7954833 -11.844245 0 648000 -11.844245 -11.844245 0.0057689194 0.0067007795 0.0053430591 0.0052629195 -11.844245 0 648100 -11.844245 -11.844245 -4.1564945e-05 -0.0005625152 -0.00045646062 0.00089428098 -11.844245 0 648114 -11.844245 -11.844245 -1.3542086e-05 -1.8734182e-05 -2.5981949e-05 4.089874e-06 -11.844245 0 Loop time of 1.29967 on 1 procs for 370 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8439868628 -11.8442446886 -11.8442446886 Force two-norm initial, final = 0.0753011 2.60008e-07 Force max component initial, final = 0.0706028 8.35146e-08 Final line search alpha, max atom move = 0.5 4.17573e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 82.36 Neigh | 0.01567 | 0.01567 | 0.01567 | 0.0 | 1.21 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 3.90 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.03 Other | | 0.1625 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 2 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 : 648114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648114 -11.841245 -11.841245 36.922235 -9.3268451 1.0783852 119.01516 -11.841245 0 648200 -11.841395 -11.841395 0.028968855 0.70852176 -0.30686832 -0.31474687 -11.841395 0 648300 -11.841395 -11.841395 0.0084877361 -0.061997117 0.081710841 0.0057494845 -11.841395 0 648400 -11.841395 -11.841395 0.0021041774 0.0010884522 0.0035965346 0.0016275455 -11.841395 0 648469 -11.841395 -11.841395 -4.1254467e-06 -5.8434709e-05 -3.4731478e-05 8.0789847e-05 -11.841395 0 Loop time of 1.24039 on 1 procs for 355 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8412445717 -11.8413954457 -11.8413954457 Force two-norm initial, final = 0.0572014 2.96467e-07 Force max component initial, final = 0.0536934 6.20824e-08 Final line search alpha, max atom move = 0.5 3.10412e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99948 | 0.99948 | 0.99948 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089383 | 0.089383 | 0.089383 | 0.0 | 7.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Other | | 0.1511 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648469 -11.839334 -11.839334 24.534606 -8.0772298 0.080223693 81.600824 -11.839334 0 648500 -11.839403 -11.839403 0.31209394 0.92978278 1.0852165 -1.0787174 -11.839403 0 648600 -11.839407 -11.839407 0.72139883 0.85136555 1.0780636 0.2347673 -11.839407 0 648700 -11.839407 -11.839407 -0.088822604 -0.11350909 -0.050407145 -0.10255158 -11.839407 0 648800 -11.839407 -11.839407 0.0080234905 0.0078212353 -0.016982727 0.033231963 -11.839407 0 648900 -11.839407 -11.839407 -0.00041023087 0.00010634267 -9.2421806e-05 -0.0012446135 -11.839407 0 649000 -11.839407 -11.839407 -1.5337219e-05 -9.105371e-06 -1.3635156e-05 -2.3271129e-05 -11.839407 0 649009 -11.839407 -11.839407 -1.4354629e-05 -3.2501279e-05 -2.1937619e-05 1.1375009e-05 -11.839407 0 Loop time of 2.08313 on 1 procs for 540 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8393339503 -11.8394070505 -11.8394070505 Force two-norm initial, final = 0.0393105 1.85149e-08 Force max component initial, final = 0.036823 1.46691e-08 Final line search alpha, max atom move = 1 1.46691e-08 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073272 | 0.073272 | 0.073272 | 0.0 | 3.52 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.03 Other | | 0.2014 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649009 -11.838232 -11.838232 13.944908 -4.3272976 -0.28357729 46.4456 -11.838232 0 649100 -11.838257 -11.838257 0.065306086 -0.32693966 0.37970807 0.14314985 -11.838257 0 649200 -11.838257 -11.838257 -0.079971627 -0.13403939 -0.030165904 -0.075709584 -11.838257 0 649300 -11.838257 -11.838257 0.00028613439 -0.0048106089 -0.00030363943 0.0059726515 -11.838257 0 649364 -11.838257 -11.838257 4.3058363e-05 7.3565173e-05 3.0764009e-05 2.4845906e-05 -11.838257 0 Loop time of 1.23231 on 1 procs for 355 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8382323502 -11.838256841 -11.838256841 Force two-norm initial, final = 0.0223905 2.0403e-07 Force max component initial, final = 0.0209624 5.64772e-08 Final line search alpha, max atom move = 0.5 2.82386e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082786 | 0.082786 | 0.082786 | 0.0 | 6.72 Output | 0.01533 | 0.01533 | 0.01533 | 0.0 | 1.24 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.03 Other | | 0.1076 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649364 -11.837918 -11.837918 4.6624338 0.22280063 -0.39973912 14.16424 -11.837918 0 649400 -11.83792 -11.83792 0.094495592 0.13457975 0.1015788 0.047328228 -11.83792 0 649500 -11.83792 -11.83792 0.0013988839 0.004524274 0.0015189721 -0.0018465943 -11.83792 0 649600 -11.83792 -11.83792 0.00010998512 0.0001285294 0.00015628433 4.5141639e-05 -11.83792 0 649700 -11.83792 -11.83792 4.171858e-07 4.0068275e-07 2.6403728e-07 5.8683738e-07 -11.83792 0 649709 -11.83792 -11.83792 -1.2009759e-06 4.1716174e-08 -3.6301529e-06 -1.4491005e-08 -11.83792 0 Loop time of 1.17142 on 1 procs for 345 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8379182839 -11.8379204874 -11.8379204874 Force two-norm initial, final = 0.00677512 1.66751e-09 Force max component initial, final = 0.0063934 1.63862e-09 Final line search alpha, max atom move = 1 1.63862e-09 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99786 | 0.99786 | 0.99786 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050481 | 0.050481 | 0.050481 | 0.0 | 4.31 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Other | | 0.1226 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649709 -11.838384 -11.838384 -5.7906772 1.6297505 -0.091004699 -18.910777 -11.838384 0 649800 -11.838388 -11.838388 -0.036296175 -0.03445621 -0.04474926 -0.029683056 -11.838388 0 649900 -11.838388 -11.838388 -0.00034781965 0.0036479353 -0.0032645139 -0.0014268803 -11.838388 0 650000 -11.838388 -11.838388 8.8195301e-06 -1.3476931e-05 2.0144644e-05 1.9790877e-05 -11.838388 0 650100 -11.838388 -11.838388 -3.1299732e-08 3.2882511e-07 -5.7756669e-07 1.5484239e-07 -11.838388 0 650200 -11.838388 -11.838388 5.8612153e-09 1.1467818e-09 1.13355e-08 5.101364e-09 -11.838388 0 650257 -11.838388 -11.838388 4.0823549e-10 6.5839053e-10 -1.1292315e-10 6.7923908e-10 -11.838388 0 Loop time of 1.94234 on 1 procs for 548 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8383843445 -11.8383884209 -11.8383884209 Force two-norm initial, final = 0.00908608 4.70252e-13 Force max component initial, final = 0.00853615 3.06602e-13 Final line search alpha, max atom move = 1 3.06602e-13 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 80.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085327 | 0.085327 | 0.085327 | 0.0 | 4.39 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.03 Other | | 0.2837 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650257 -11.839637 -11.839637 -15.609583 4.3806115 -0.92547304 -50.283887 -11.839637 0 650300 -11.839665 -11.839665 -1.230044 -0.65586542 -2.0093153 -1.0249513 -11.839665 0 650400 -11.839667 -11.839667 0.29165078 0.12113459 0.2436086 0.51020914 -11.839667 0 650500 -11.839667 -11.839667 0.078520521 0.10453144 0.15880185 -0.027771725 -11.839667 0 650600 -11.839667 -11.839667 0.0038131092 -0.0020188323 -0.0084302027 0.021888363 -11.839667 0 650700 -11.839667 -11.839667 0.00029097859 0.00081581837 -0.0020858178 0.0021429352 -11.839667 0 650783 -11.839667 -11.839667 -0.00055204467 -0.00062640981 -0.0001234544 -0.00090626981 -11.839667 0 Loop time of 1.81488 on 1 procs for 526 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8396367639 -11.8396666882 -11.8396666882 Force two-norm initial, final = 0.0242006 5.57629e-07 Force max component initial, final = 0.0226967 4.09063e-07 Final line search alpha, max atom move = 1 4.09063e-07 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5824 | 1.5824 | 1.5824 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055038 | 0.055038 | 0.055038 | 0.0 | 3.03 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.03 Other | | 0.1768 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650783 -11.841706 -11.841706 -24.734107 7.0146497 0.14813175 -81.365101 -11.841706 0 650800 -11.841772 -11.841772 -8.0096172 -22.298001 -5.4353239 3.7044735 -11.841772 0 650900 -11.841785 -11.841785 0.35263944 -1.0171747 1.7040098 0.37108316 -11.841785 0 651000 -11.841786 -11.841786 0.067491897 -0.25433397 0.44273551 0.014074141 -11.841786 0 651100 -11.841786 -11.841786 0.045953416 -0.087229373 0.065607081 0.15948254 -11.841786 0 651200 -11.841786 -11.841786 -0.017514732 -0.03415227 -0.010559312 -0.0078326144 -11.841786 0 651300 -11.841786 -11.841786 0.0073274626 0.0042129605 0.012719339 0.0050500886 -11.841786 0 651400 -11.841786 -11.841786 -0.00088547855 -0.0014048174 -0.00053243737 -0.00071918089 -11.841786 0 651493 -11.841786 -11.841786 -3.8832729e-07 -9.405298e-06 -1.2356328e-05 2.0596644e-05 -11.841786 0 Loop time of 2.05583 on 1 procs for 710 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8417059568 -11.8417855527 -11.8417855527 Force two-norm initial, final = 0.0391487 3.7714e-08 Force max component initial, final = 0.0367218 9.29568e-09 Final line search alpha, max atom move = 0.5 4.64784e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 83.94 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.67 Comm | 0.083256 | 0.083256 | 0.083256 | 0.0 | 4.05 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.2322 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 4 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 : 651493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651493 -11.844618 -11.844618 -35.744976 8.3315116 -1.9141454 -113.65229 -11.844618 0 651500 -11.844723 -11.844723 3.9331469 5.9117244 -11.465842 17.353558 -11.844723 0 651600 -11.844774 -11.844774 1.9926338 3.0356214 2.1502434 0.79203645 -11.844774 0 651700 -11.844774 -11.844774 0.37374418 0.45267449 0.46231623 0.20624182 -11.844774 0 651800 -11.844774 -11.844774 0.0088660455 0.016855248 0.004345509 0.0053973799 -11.844774 0 651855 -11.844774 -11.844774 4.1136539e-06 -6.2017374e-06 1.8585483e-05 -4.278371e-08 -11.844774 0 Loop time of 1.31817 on 1 procs for 362 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8446182706 -11.8447740852 -11.8447740852 Force two-norm initial, final = 0.0545811 3.8868e-07 Force max component initial, final = 0.0512846 8.21229e-08 Final line search alpha, max atom move = 0.5 4.10614e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 80.74 Neigh | 0.044244 | 0.044244 | 0.044244 | 0.0 | 3.36 Comm | 0.071127 | 0.071127 | 0.071127 | 0.0 | 5.40 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.03 Other | | 0.138 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 9 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 : 651855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651855 -11.848416 -11.848416 -44.680597 10.636657 -0.99310781 -143.68534 -11.848416 0 651900 -11.848662 -11.848662 10.087545 22.084379 14.37579 -6.1975336 -11.848662 0 652000 -11.848672 -11.848672 -0.23781375 -0.57635767 -0.23782072 0.10073713 -11.848672 0 652100 -11.848672 -11.848672 -0.086606795 -0.025349993 -0.10725292 -0.12721747 -11.848672 0 652200 -11.848672 -11.848672 -0.0049036778 -0.0058010809 -0.01199859 0.0030886377 -11.848672 0 652300 -11.848672 -11.848672 -0.00010530417 -0.0001400506 -0.00024240052 6.6538602e-05 -11.848672 0 652350 -11.848672 -11.848672 -0.00058932841 -0.00050299613 -0.00073781296 -0.00052717614 -11.848672 0 Loop time of 1.64092 on 1 procs for 495 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8484164931 -11.8486719782 -11.8486719782 Force two-norm initial, final = 0.0690583 4.71243e-07 Force max component initial, final = 0.0648201 3.32751e-07 Final line search alpha, max atom move = 1 3.32751e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 83.80 Neigh | 0.046051 | 0.046051 | 0.046051 | 0.0 | 2.81 Comm | 0.082819 | 0.082819 | 0.082819 | 0.0 | 5.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.03 Other | | 0.1362 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 10 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 : 652350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652350 -11.853153 -11.853153 -54.57101 10.741458 -0.35406647 -174.10042 -11.853153 0 652400 -11.853522 -11.853522 -0.45927881 0.37497209 0.42171228 -2.1745208 -11.853522 0 652500 -11.853535 -11.853535 -0.26431252 -0.24372817 -0.40535505 -0.14385435 -11.853535 0 652600 -11.853535 -11.853535 -0.077452641 0.030252321 -0.10768689 -0.15492335 -11.853535 0 652700 -11.853535 -11.853535 0.015172147 0.035413917 0.0035424535 0.0065600701 -11.853535 0 652800 -11.853535 -11.853535 0.00010683935 1.6364737e-05 -0.0002766843 0.00058083762 -11.853535 0 652900 -11.853535 -11.853535 3.9211061e-06 1.7560087e-06 7.2549752e-06 2.7523345e-06 -11.853535 0 652975 -11.853535 -11.853535 -2.3199541e-08 -1.1608446e-07 9.7057173e-08 -5.0571335e-08 -11.853535 0 Loop time of 2.48914 on 1 procs for 625 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8531525674 -11.8535353192 -11.8535353192 Force two-norm initial, final = 0.0836468 7.94345e-11 Force max component initial, final = 0.0785158 5.23292e-11 Final line search alpha, max atom move = 1 5.23292e-11 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9587 | 1.9587 | 1.9587 | 0.0 | 78.69 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 1.08 Comm | 0.098738 | 0.098738 | 0.098738 | 0.0 | 3.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.03 Other | | 0.4039 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 8 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 : 652975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652975 -11.858881 -11.858881 -64.305515 10.576775 -0.12928267 -203.36404 -11.858881 0 653000 -11.859357 -11.859357 10.155802 2.6177925 10.209998 17.639617 -11.859357 0 653100 -11.859416 -11.859416 -1.1635296 -4.1259511 -0.96847092 1.6038332 -11.859416 0 653200 -11.859416 -11.859416 0.0013134935 -0.01493816 0.034249502 -0.015370862 -11.859416 0 653300 -11.859416 -11.859416 0.0010818931 0.0017121601 0.00062343993 0.00091007915 -11.859416 0 653335 -11.859416 -11.859416 -1.7257146e-06 8.4082244e-05 -5.9053177e-06 -8.335407e-05 -11.859416 0 Loop time of 2.05824 on 1 procs for 360 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8588812644 -11.8594164049 -11.8594164049 Force two-norm initial, final = 0.0977428 9.37372e-08 Force max component initial, final = 0.0916772 3.78852e-08 Final line search alpha, max atom move = 0.5 1.89426e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6501 | 1.6501 | 1.6501 | 0.0 | 80.17 Neigh | 0.079293 | 0.079293 | 0.079293 | 0.0 | 3.85 Comm | 0.094628 | 0.094628 | 0.094628 | 0.0 | 4.60 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.02 Other | | 0.2336 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 25 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 : 653335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653335 -11.865646 -11.865646 -74.585569 7.9200684 0.15401835 -231.83079 -11.865646 0 653400 -11.86634 -11.86634 0.16113425 -6.7394462 14.790752 -7.5679031 -11.86634 0 653500 -11.866357 -11.866357 1.718393 2.2326476 2.5772445 0.34528681 -11.866357 0 653600 -11.866357 -11.866357 -0.0015333025 -0.0045819921 -0.00061484176 0.00059692628 -11.866357 0 653700 -11.866357 -11.866357 -2.7712214e-05 8.006222e-06 -3.019375e-05 -6.0949115e-05 -11.866357 0 653800 -11.866357 -11.866357 -5.2247787e-06 -2.8401991e-05 6.5117473e-06 6.2159071e-06 -11.866357 0 653900 -11.866357 -11.866357 5.028312e-06 7.5611159e-06 3.7072374e-06 3.8165828e-06 -11.866357 0 654000 -11.866357 -11.866357 -8.0799503e-08 -1.310289e-07 7.5399983e-08 -1.8676959e-07 -11.866357 0 654047 -11.866357 -11.866357 1.6039898e-08 1.3358852e-08 1.8061286e-08 1.6699555e-08 -11.866357 0 Loop time of 3.55249 on 1 procs for 712 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8656459976 -11.866357356 -11.866357356 Force two-norm initial, final = 0.111436 2.90279e-11 Force max component initial, final = 0.104462 8.13459e-12 Final line search alpha, max atom move = 0.5 4.0673e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9835 | 2.9835 | 2.9835 | 0.0 | 83.98 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 1.44 Comm | 0.17288 | 0.17288 | 0.17288 | 0.0 | 4.87 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.3436 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 19 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 : 654047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654047 -11.873465 -11.873465 -84.87266 3.6615021 1.4283136 -259.70779 -11.873465 0 654100 -11.87433 -11.87433 -13.142464 -43.679852 27.487626 -23.235166 -11.87433 0 654200 -11.874369 -11.874369 0.071922614 -0.30571645 0.65956566 -0.13808138 -11.874369 0 654300 -11.874369 -11.874369 0.21951862 0.26964269 0.31179112 0.077122058 -11.874369 0 654400 -11.874369 -11.874369 -0.0012560634 -0.22750204 0.13737157 0.086362284 -11.874369 0 654500 -11.874369 -11.874369 -0.0051688339 -0.012841994 0.00086903291 -0.0035335412 -11.874369 0 654600 -11.874369 -11.874369 -0.00040959691 5.0565478e-08 0.00027593362 -0.0015047749 -11.874369 0 654700 -11.874369 -11.874369 -0.00024709374 -0.00017906442 -0.00047628756 -8.5929244e-05 -11.874369 0 654753 -11.874369 -11.874369 -4.7827805e-08 1.9002489e-06 -8.6553526e-07 -1.178197e-06 -11.874369 0 Loop time of 3.16098 on 1 procs for 706 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8734650208 -11.8743689192 -11.8743689192 Force two-norm initial, final = 0.124799 2.79723e-08 Force max component initial, final = 0.116962 6.35864e-09 Final line search alpha, max atom move = 0.5 3.17932e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6011 | 2.6011 | 2.6011 | 0.0 | 82.29 Neigh | 0.012346 | 0.012346 | 0.012346 | 0.0 | 0.39 Comm | 0.16178 | 0.16178 | 0.16178 | 0.0 | 5.12 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.3846 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 9 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 : 654753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654753 -11.882293 -11.882293 -92.385848 -2.1301366 3.668784 -278.69619 -11.882293 0 654800 -11.883338 -11.883338 -21.61138 -39.404954 0.72825855 -26.157445 -11.883338 0 654900 -11.883371 -11.883371 2.0864811 2.4487569 5.0144622 -1.2037758 -11.883371 0 655000 -11.883373 -11.883373 0.003638339 -0.099701256 0.12749667 -0.0168804 -11.883373 0 655100 -11.883373 -11.883373 -0.00017803239 -0.0012262441 -0.0023170585 0.0030092055 -11.883373 0 655108 -11.883373 -11.883373 -7.020923e-06 -1.8913191e-07 8.4601644e-05 -0.00010547528 -11.883373 0 Loop time of 1.63651 on 1 procs for 355 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8822933153 -11.8833728473 -11.8833728473 Force two-norm initial, final = 0.134226 2.51204e-07 Force max component initial, final = 0.125441 4.88108e-08 Final line search alpha, max atom move = 0.5 2.44054e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 80.59 Neigh | 0.054329 | 0.054329 | 0.054329 | 0.0 | 3.32 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 2.19 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.008419 | 0.008419 | 0.008419 | 0.0 | 0.51 Other | | 0.219 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 16 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 : 655108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655108 -11.891931 -11.891931 -98.813397 -11.688743 7.0524807 -291.80393 -11.891931 0 655200 -11.893139 -11.893139 3.2830762 0.87715357 7.048009 1.9240659 -11.893139 0 655300 -11.893143 -11.893143 0.33918599 0.44766149 0.52427994 0.045616537 -11.893143 0 655400 -11.893143 -11.893143 0.024327611 0.012516136 0.013711316 0.046755381 -11.893143 0 655500 -11.893143 -11.893143 0.00019147367 -0.0034066796 -0.00024670013 0.0042278007 -11.893143 0 655564 -11.893143 -11.893143 -1.3053408e-05 4.4073016e-05 -6.8569906e-07 -8.2547539e-05 -11.893143 0 Loop time of 2.05358 on 1 procs for 456 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8919311556 -11.8931427549 -11.8931427549 Force two-norm initial, final = 0.140861 9.03889e-08 Force max component initial, final = 0.13126 3.71342e-08 Final line search alpha, max atom move = 0.5 1.85671e-08 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7125 | 1.7125 | 1.7125 | 0.0 | 83.39 Neigh | 0.037733 | 0.037733 | 0.037733 | 0.0 | 1.84 Comm | 0.063948 | 0.063948 | 0.063948 | 0.0 | 3.11 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.03 Other | | 0.2388 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 11 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 : 655564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655564 -11.901975 -11.901975 -101.44833 -23.147348 11.857495 -293.05512 -11.901975 0 655600 -11.903131 -11.903131 -14.071879 -6.8840835 26.990208 -62.32176 -11.903131 0 655700 -11.903213 -11.903213 -0.47527075 0.35065604 -0.6722942 -1.1041741 -11.903213 0 655800 -11.903213 -11.903213 -0.090219826 -0.3280739 0.093495691 -0.036081269 -11.903213 0 655900 -11.903213 -11.903213 -0.17672041 -0.025552667 -0.3617159 -0.14289266 -11.903213 0 656000 -11.903213 -11.903213 -0.002522028 -0.0026463556 -0.0074303423 0.0025106138 -11.903213 0 656100 -11.903213 -11.903213 -2.9465853e-06 -1.3819246e-07 -5.1302214e-06 -3.5713421e-06 -11.903213 0 656105 -11.903213 -11.903213 -2.6063212e-06 7.815633e-06 -1.1761424e-06 -1.4458454e-05 -11.903213 0 Loop time of 2.55512 on 1 procs for 541 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9019754374 -11.9032127782 -11.9032127782 Force two-norm initial, final = 0.14195 1.28646e-08 Force max component initial, final = 0.131739 6.5002e-09 Final line search alpha, max atom move = 0.5 3.2501e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1946 | 2.1946 | 2.1946 | 0.0 | 85.89 Neigh | 0.023006 | 0.023006 | 0.023006 | 0.0 | 0.90 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 4.07 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.2327 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 13 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 : 656105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656105 -11.911696 -11.911696 -95.01122 -37.376663 22.776021 -270.43302 -11.911696 0 656200 -11.912777 -11.912777 1.3271735 1.7742635 1.5685715 0.63868558 -11.912777 0 656300 -11.912781 -11.912781 -0.20919304 0.019498266 -0.084564376 -0.56251301 -11.912781 0 656400 -11.912781 -11.912781 0.00053990022 -0.0042381588 0.0052069724 0.00065088707 -11.912781 0 656460 -11.912781 -11.912781 2.4684638e-06 2.3604122e-05 -9.2684184e-05 7.6485454e-05 -11.912781 0 Loop time of 1.60709 on 1 procs for 355 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9116957359 -11.9127807481 -11.9127807481 Force two-norm initial, final = 0.132374 2.00301e-07 Force max component initial, final = 0.121494 4.16137e-08 Final line search alpha, max atom move = 0.5 2.08068e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 77.17 Neigh | 0.047591 | 0.047591 | 0.047591 | 0.0 | 2.96 Comm | 0.065296 | 0.065296 | 0.065296 | 0.0 | 4.06 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.03 Other | | 0.2535 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 14 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 : 656460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656460 -11.920018 -11.920018 -81.914954 -53.490615 34.271665 -226.52591 -11.920018 0 656500 -11.920725 -11.920725 -0.046515018 4.0071843 -3.5847886 -0.56194077 -11.920725 0 656600 -11.920762 -11.920762 -0.20287027 0.022807958 -0.25561719 -0.37580159 -11.920762 0 656700 -11.920762 -11.920762 -0.0236078 -0.088749125 -0.00014672993 0.018072454 -11.920762 0 656800 -11.920762 -11.920762 0.017463274 0.020409774 0.017472488 0.014507559 -11.920762 0 656900 -11.920762 -11.920762 -0.0013603808 -0.00093687105 -0.0018511112 -0.0012931603 -11.920762 0 657000 -11.920762 -11.920762 -7.2706235e-05 0.00015822416 -0.00024876796 -0.00012757491 -11.920762 0 657100 -11.920762 -11.920762 -4.4148483e-05 -4.9640729e-05 -3.6730502e-05 -4.6074218e-05 -11.920762 0 657166 -11.920762 -11.920762 6.9142743e-09 1.7825665e-06 -3.0216503e-06 1.2598267e-06 -11.920762 0 Loop time of 3.19878 on 1 procs for 706 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9200177892 -11.9207621546 -11.9207621546 Force two-norm initial, final = 0.113316 6.82661e-09 Force max component initial, final = 0.101711 1.55971e-09 Final line search alpha, max atom move = 0.5 7.79853e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7956 | 2.7956 | 2.7956 | 0.0 | 87.40 Neigh | 0.030058 | 0.030058 | 0.030058 | 0.0 | 0.94 Comm | 0.073421 | 0.073421 | 0.073421 | 0.0 | 2.30 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.03 Other | | 0.2986 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 11 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 : 657166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657166 -11.925735 -11.925735 -57.657601 -70.593395 50.04164 -152.42105 -11.925735 0 657200 -11.926037 -11.926037 10.600752 20.124527 11.684134 -0.0064035031 -11.926037 0 657300 -11.926068 -11.926068 0.13184045 -0.079747579 0.14840948 0.32685946 -11.926068 0 657400 -11.926068 -11.926068 0.082227462 -0.019747836 0.11102309 0.15540713 -11.926068 0 657500 -11.926068 -11.926068 0.001194302 -0.0033470559 0.0039381342 0.0029918276 -11.926068 0 657521 -11.926068 -11.926068 -1.3421813e-06 -3.1377772e-06 5.4228804e-06 -6.3116471e-06 -11.926068 0 Loop time of 1.65156 on 1 procs for 355 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9257347763 -11.9260677733 -11.9260677733 Force two-norm initial, final = 0.0834316 2.33527e-07 Force max component initial, final = 0.0684072 6.17381e-08 Final line search alpha, max atom move = 0.5 3.0869e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 82.38 Neigh | 0.069569 | 0.069569 | 0.069569 | 0.0 | 4.21 Comm | 0.077871 | 0.077871 | 0.077871 | 0.0 | 4.71 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.03 Other | | 0.143 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 657521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657521 -11.928059 -11.928059 -21.815579 -72.846888 65.741447 -58.341294 -11.928059 0 657600 -11.928112 -11.928112 -2.2197249 -2.4749592 -1.9536873 -2.2305282 -11.928112 0 657700 -11.928114 -11.928114 -1.1512547 -1.7538032 -0.26544466 -1.4345163 -11.928114 0 657800 -11.928114 -11.928114 -0.39393885 -0.6281761 -0.38080967 -0.17283076 -11.928114 0 657900 -11.928114 -11.928114 0.04237685 0.019036302 0.065271124 0.042823125 -11.928114 0 658000 -11.928114 -11.928114 -0.024899223 -0.025495469 -0.021103383 -0.028098817 -11.928114 0 658100 -11.928114 -11.928114 0.0013996978 0.00044943976 -0.0011117781 0.0048614316 -11.928114 0 658200 -11.928114 -11.928114 2.6001867e-05 5.9555552e-05 -6.1362641e-06 2.4586314e-05 -11.928114 0 658235 -11.928114 -11.928114 2.1949921e-07 2.0747943e-07 2.0897692e-07 2.4204129e-07 -11.928114 0 Loop time of 3.09766 on 1 procs for 714 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9280588016 -11.9281143702 -11.9281143702 Force two-norm initial, final = 0.0523741 1.97673e-09 Force max component initial, final = 0.0326845 4.75041e-10 Final line search alpha, max atom move = 0.5 2.3752e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5264 | 2.5264 | 2.5264 | 0.0 | 81.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 4.70 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.03 Other | | 0.4247 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658235 -11.927159 -11.927159 10.371058 -72.454853 75.461415 28.106611 -11.927159 0 658300 -11.927178 -11.927178 -1.2349176 -0.5792696 -1.8058277 -1.3196556 -11.927178 0 658400 -11.927178 -11.927178 -0.29475283 -0.10554085 -0.43000735 -0.3487103 -11.927178 0 658500 -11.927179 -11.927179 -0.099919525 -0.055988546 -0.11557339 -0.12819663 -11.927179 0 658600 -11.927179 -11.927179 -0.0033112497 0.026024943 0.023683481 -0.059642173 -11.927179 0 658700 -11.927179 -11.927179 -0.010042099 -0.01706811 -0.012372206 -0.0006859797 -11.927179 0 658773 -11.927179 -11.927179 -0.0052785433 -0.0060280188 -0.0044473271 -0.0053602841 -11.927179 0 Loop time of 2.14667 on 1 procs for 538 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9271591787 -11.9271785389 -11.9271785389 Force two-norm initial, final = 0.0488837 4.25965e-06 Force max component initial, final = 0.033854 2.7052e-06 Final line search alpha, max atom move = 1 2.7052e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8355 | 1.8355 | 1.8355 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079346 | 0.079346 | 0.079346 | 0.0 | 3.70 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.03 Other | | 0.231 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658773 -11.924072 -11.924072 34.261774 -65.535063 77.595749 90.724635 -11.924072 0 658800 -11.924179 -11.924179 -0.79056326 -4.3784686 2.6020856 -0.5953068 -11.924179 0 658900 -11.924186 -11.924186 -0.18082731 -0.23942324 -0.013946946 -0.28911173 -11.924186 0 659000 -11.924186 -11.924186 -0.030859508 0.050562318 -0.11818358 -0.024957266 -11.924186 0 659100 -11.924186 -11.924186 -0.067162106 -0.09665363 -0.07707454 -0.027758148 -11.924186 0 659200 -11.924186 -11.924186 0.0084027691 -0.0009425839 0.005826481 0.02032441 -11.924186 0 659262 -11.924186 -11.924186 0.0012152669 -3.0601911e-05 0.0029842681 0.00069213435 -11.924186 0 Loop time of 1.93278 on 1 procs for 489 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9240718278 -11.924186108 -11.924186108 Force two-norm initial, final = 0.0634303 1.4176e-06 Force max component initial, final = 0.0407034 1.33882e-06 Final line search alpha, max atom move = 1 1.33882e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078404 | 0.078404 | 0.078404 | 0.0 | 4.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.2363 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659262 -11.920015 -11.920015 48.752489 -53.210451 73.967564 125.50035 -11.920015 0 659300 -11.920207 -11.920207 0.49803615 0.70283659 -0.66804199 1.4593139 -11.920207 0 659400 -11.920214 -11.920214 -0.07723178 0.027799969 0.040998348 -0.30049366 -11.920214 0 659500 -11.920214 -11.920214 0.0023993552 -0.002844014 0.00055046161 0.0094916179 -11.920214 0 659600 -11.920214 -11.920214 -9.9883471e-05 -0.00023599918 0.00067574858 -0.00073939982 -11.920214 0 659617 -11.920214 -11.920214 -4.9562523e-06 -5.2721003e-07 -1.5347201e-05 1.0056544e-06 -11.920214 0 Loop time of 1.22814 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9200152971 -11.9202140954 -11.9202140954 Force two-norm initial, final = 0.0732904 1.82868e-07 Force max component initial, final = 0.0563144 3.84801e-08 Final line search alpha, max atom move = 0.5 1.92401e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064193 | 0.064193 | 0.064193 | 0.0 | 5.23 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.04 Other | | 0.1409 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 659617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659617 -11.915901 -11.915901 51.028565 -44.162925 63.957441 133.29118 -11.915901 0 659700 -11.916115 -11.916115 -0.68425748 -4.070826 1.1543355 0.86371806 -11.916115 0 659800 -11.916115 -11.916115 -0.027380971 0.26025576 -0.030920045 -0.31147863 -11.916115 0 659900 -11.916115 -11.916115 0.0012831754 0.0060010048 -0.003902849 0.0017513706 -11.916115 0 659973 -11.916115 -11.916115 -3.5866349e-06 -6.1966277e-06 -3.645741e-06 -9.1753609e-07 -11.916115 0 Loop time of 1.39088 on 1 procs for 356 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.915901379 -11.9161153594 -11.9161153594 Force two-norm initial, final = 0.0732484 1.56065e-07 Force max component initial, final = 0.0598236 3.43044e-08 Final line search alpha, max atom move = 0.5 1.71522e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 2.87 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.03 Other | | 0.1942 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 659973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659973 -11.912278 -11.912278 43.350348 -35.106367 49.996087 115.16132 -11.912278 0 660000 -11.912434 -11.912434 -3.2959462 -4.5429242 -5.4432311 0.098316694 -11.912434 0 660100 -11.912445 -11.912445 -0.1516929 0.068517047 -0.48366509 -0.039930665 -11.912445 0 660200 -11.912445 -11.912445 -0.021342715 0.058109866 -0.076783035 -0.045354976 -11.912445 0 660300 -11.912445 -11.912445 0.011933152 0.022046093 0.0313342 -0.017580837 -11.912445 0 660348 -11.912445 -11.912445 0.00019867365 0.00038195407 -3.155132e-05 0.00024561819 -11.912445 0 Loop time of 1.5302 on 1 procs for 375 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.912278271 -11.9124454138 -11.9124454138 Force two-norm initial, final = 0.0622664 1.43988e-06 Force max component initial, final = 0.0516991 3.7453e-07 Final line search alpha, max atom move = 0.5 1.87265e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063576 | 0.063576 | 0.063576 | 0.0 | 4.15 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.03 Other | | 0.2139 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 660348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660348 -11.90942 -11.90942 34.439568 -25.223676 36.980699 91.561681 -11.90942 0 660400 -11.909524 -11.909524 2.5772514 6.5335397 1.2697322 -0.071517766 -11.909524 0 660500 -11.909526 -11.909526 0.19031609 -0.21158167 0.4073065 0.37522343 -11.909526 0 660583 -11.909526 -11.909526 0.0024596597 0.0012074072 0.0034634188 0.0027081532 -11.909526 0 Loop time of 1.10713 on 1 procs for 235 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9094200312 -11.9095258338 -11.9095258338 Force two-norm initial, final = 0.0487518 2.10368e-06 Force max component initial, final = 0.0411131 1.55535e-06 Final line search alpha, max atom move = 1 1.55535e-06 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91044 | 0.91044 | 0.91044 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 2.91 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Other | | 0.1641 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 660583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660583 -11.907499 -11.907499 24.360665 -15.234329 24.975904 63.340419 -11.907499 0 660600 -11.907543 -11.907543 3.4134109 7.2288055 0.94875247 2.0626746 -11.907543 0 660700 -11.907549 -11.907549 0.099923191 0.069460835 -0.1026125 0.33292124 -11.907549 0 660800 -11.907549 -11.907549 0.0048961812 0.0026554882 0.0083844373 0.0036486181 -11.907549 0 660840 -11.907549 -11.907549 0.0030051126 0.0020947572 0.00048446534 0.0064361154 -11.907549 0 Loop time of 1.10036 on 1 procs for 257 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9074990919 -11.9075486981 -11.9075486981 Force two-norm initial, final = 0.0333316 3.6012e-06 Force max component initial, final = 0.028446 2.8904e-06 Final line search alpha, max atom move = 1 2.8904e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99615 | 0.99615 | 0.99615 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 1.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.03 Other | | 0.08466 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 660840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660840 -11.906591 -11.906591 10.730016 -8.2999384 11.009558 29.48043 -11.906591 0 660900 -11.906603 -11.906603 -0.58326126 -0.336244 -0.8715726 -0.54196718 -11.906603 0 661000 -11.906603 -11.906603 0.00021474496 0.00027390986 -0.0010970024 0.0014673274 -11.906603 0 661055 -11.906603 -11.906603 2.7643668e-05 7.8506797e-05 2.6403108e-05 -2.1978902e-05 -11.906603 0 Loop time of 0.921733 on 1 procs for 215 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.906591437 -11.9066027494 -11.9066027494 Force two-norm initial, final = 0.0155936 6.769e-08 Force max component initial, final = 0.0132412 3.52641e-08 Final line search alpha, max atom move = 0.5 1.7632e-08 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79243 | 0.79243 | 0.79243 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.57 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.03 Other | | 0.1053 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661055 -11.906717 -11.906717 -1.5720091 -0.053621543 -1.3167833 -3.3456224 -11.906717 0 661100 -11.906717 -11.906717 -0.043508877 0.0061723746 -0.0070834128 -0.12961559 -11.906717 0 661200 -11.906717 -11.906717 -5.4322095e-05 -8.0614031e-05 -8.0738391e-05 -1.6138635e-06 -11.906717 0 661300 -11.906717 -11.906717 -2.6666334e-07 -2.5479818e-06 1.4229258e-06 3.2506598e-07 -11.906717 0 661385 -11.906717 -11.906717 4.8816731e-09 5.0609687e-09 1.8375852e-09 7.7464654e-09 -11.906717 0 Loop time of 1.35847 on 1 procs for 330 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9067170469 -11.9067171696 -11.9067171696 Force two-norm initial, final = 0.00170047 4.75474e-12 Force max component initial, final = 0.00150278 3.47953e-12 Final line search alpha, max atom move = 1 3.47953e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 78.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067591 | 0.067591 | 0.067591 | 0.0 | 4.98 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.03 Other | | 0.2206 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661385 -11.907872 -11.907872 -13.754933 8.0517853 -13.389536 -35.927048 -11.907872 0 661400 -11.907886 -11.907886 1.4589048 1.8468536 -1.8224484 4.3523093 -11.907886 0 661500 -11.907888 -11.907888 0.39669047 1.1042942 -0.25179158 0.33756876 -11.907888 0 661600 -11.907888 -11.907888 0.055177563 -0.012691139 0.028197403 0.15002643 -11.907888 0 661700 -11.907888 -11.907888 0.018415398 0.0389104 0.02878413 -0.012448336 -11.907888 0 661800 -11.907888 -11.907888 0.0052494831 0.0018338486 0.010072119 0.0038424817 -11.907888 0 661816 -11.907888 -11.907888 0.0012185335 -0.00094450311 -0.00015975626 0.0047598599 -11.907888 0 Loop time of 1.85305 on 1 procs for 431 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9078715128 -11.9078878357 -11.9078878357 Force two-norm initial, final = 0.0187032 2.26233e-06 Force max component initial, final = 0.0161375 2.13802e-06 Final line search alpha, max atom move = 1 2.13802e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 5.83 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.03 Other | | 0.1913 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 661816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661816 -11.910021 -11.910021 -24.492019 17.280811 -25.153865 -65.603004 -11.910021 0 661900 -11.910078 -11.910078 0.84639053 2.021977 -0.956117 1.4733115 -11.910078 0 662000 -11.910078 -11.910078 0.0041658167 0.0013633684 -0.0055646841 0.016698766 -11.910078 0 662100 -11.910078 -11.910078 3.6870234e-05 0.00017399458 -0.00013533336 7.1949477e-05 -11.910078 0 662176 -11.910078 -11.910078 -1.0066604e-08 9.7920864e-07 -8.1169475e-07 -1.9771371e-07 -11.910078 0 Loop time of 1.67842 on 1 procs for 360 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9100212129 -11.9100776868 -11.9100776868 Force two-norm initial, final = 0.034553 1.42191e-09 Force max component initial, final = 0.029465 4.39727e-10 Final line search alpha, max atom move = 0.5 2.19864e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063744 | 0.063744 | 0.063744 | 0.0 | 3.80 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.03 Other | | 0.1278 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 662176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662176 -11.913076 -11.913076 -33.555915 26.024074 -36.396719 -90.295101 -11.913076 0 662200 -11.913177 -11.913177 8.0957223 14.821677 -7.9884143 17.453905 -11.913177 0 662300 -11.913187 -11.913187 -0.053726701 -0.056382931 -0.072769656 -0.032027515 -11.913187 0 662400 -11.913187 -11.913187 8.2351915e-05 0.00095045244 -0.00029025871 -0.00041313797 -11.913187 0 662500 -11.913187 -11.913187 2.9923e-06 4.2326506e-06 -1.2864664e-06 6.0307157e-06 -11.913187 0 662520 -11.913187 -11.913187 -2.1291995e-07 2.8917471e-06 -3.3818521e-07 -3.1923218e-06 -11.913187 0 Loop time of 1.13321 on 1 procs for 344 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.913075978 -11.9131874602 -11.9131874602 Force two-norm initial, final = 0.0481573 2.01623e-09 Force max component initial, final = 0.04055 1.43367e-09 Final line search alpha, max atom move = 1 1.43367e-09 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96355 | 0.96355 | 0.96355 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 3.19 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.03 Other | | 0.1331 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662520 -11.916836 -11.916836 -41.162793 33.721898 -47.593819 -109.61646 -11.916836 0 662600 -11.917003 -11.917003 1.0915572 1.9142108 0.6190679 0.74139293 -11.917003 0 662700 -11.917004 -11.917004 -0.098129421 -0.27573752 -0.21761603 0.19896529 -11.917004 0 662800 -11.917004 -11.917004 -0.0027469691 0.0011791998 0.0042145938 -0.013634701 -11.917004 0 662875 -11.917004 -11.917004 2.6478698e-06 4.9511657e-05 -0.00012639011 8.4822065e-05 -11.917004 0 Loop time of 1.02097 on 1 procs for 355 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9168363699 -11.9170037787 -11.9170037787 Force two-norm initial, final = 0.0592533 5.94355e-07 Force max component initial, final = 0.0492183 9.69265e-08 Final line search alpha, max atom move = 0.5 4.84632e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88621 | 0.88621 | 0.88621 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 2.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.04 Other | | 0.1046 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662875 -11.920963 -11.920963 -46.04297 42.17318 -58.148621 -122.15347 -11.920963 0 662900 -11.921146 -11.921146 -12.67462 10.727072 -22.550125 -26.200807 -11.921146 0 663000 -11.921165 -11.921165 0.062853412 0.2302879 -0.30909369 0.26736603 -11.921165 0 663100 -11.921165 -11.921165 0.023566101 0.026637916 0.025032716 0.019027671 -11.921165 0 663200 -11.921165 -11.921165 0.0014574932 0.00064502648 0.0098611524 -0.0061336992 -11.921165 0 663300 -11.921165 -11.921165 1.3558169e-05 -0.00016274143 0.00014831589 5.5100049e-05 -11.921165 0 663362 -11.921165 -11.921165 7.2981576e-07 5.7128414e-07 8.576562e-07 7.6050692e-07 -11.921165 0 Loop time of 1.46109 on 1 procs for 487 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 = -11.9209628126 -11.9211645663 -11.9211645663 Force two-norm initial, final = 0.067244 7.80195e-10 Force max component initial, final = 0.0548358 3.84958e-10 Final line search alpha, max atom move = 1 3.84958e-10 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 1.98 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.03 Other | | 0.149 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663362 -11.924882 -11.924882 -41.430497 52.63941 -67.060716 -109.87019 -11.924882 0 663400 -11.925051 -11.925051 -4.9784634 -2.3850334 -5.6865674 -6.8637895 -11.925051 0 663500 -11.925058 -11.925058 0.58907158 0.94786586 0.80871027 0.010638598 -11.925058 0 663600 -11.925058 -11.925058 0.027558673 0.12332813 0.14118629 -0.1818384 -11.925058 0 663700 -11.925058 -11.925058 0.022799775 0.062061084 0.08470875 -0.07837051 -11.925058 0 663800 -11.925058 -11.925058 -0.0026789202 0.011018413 0.002741674 -0.021796848 -11.925058 0 663900 -11.925058 -11.925058 7.5348371e-07 4.3394156e-06 3.0702924e-06 -5.1492569e-06 -11.925058 0 664000 -11.925058 -11.925058 4.7008485e-07 7.3874106e-07 5.5653845e-07 1.1497504e-07 -11.925058 0 664042 -11.925058 -11.925058 1.5258278e-09 1.4745445e-08 6.6894835e-09 -1.6857445e-08 -11.925058 0 Loop time of 2.04566 on 1 procs for 680 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9248822914 -11.925057791 -11.925057791 Force two-norm initial, final = 0.065658 1.11726e-11 Force max component initial, final = 0.0493102 7.56612e-12 Final line search alpha, max atom move = 1 7.56612e-12 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 84.41 Neigh | 0.014279 | 0.014279 | 0.014279 | 0.0 | 0.70 Comm | 0.055294 | 0.055294 | 0.055294 | 0.0 | 2.70 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.2483 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 664042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664042 -11.927687 -11.927687 -29.073406 62.824052 -72.805598 -77.238673 -11.927687 0 664100 -11.927778 -11.927778 0.042787899 0.1065568 -0.60551056 0.62731746 -11.927778 0 664200 -11.927778 -11.927778 -0.0034463962 0.0041586671 -0.044402057 0.029904201 -11.927778 0 664300 -11.927778 -11.927778 -0.0009163175 -0.002115014 0.0029383654 -0.0035723039 -11.927778 0 664359 -11.927778 -11.927778 0.00010027922 0.00011650547 0.00018351534 8.1684369e-07 -11.927778 0 Loop time of 1.06499 on 1 procs for 317 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9276870254 -11.9277784049 -11.9277784049 Force two-norm initial, final = 0.0571953 1.95474e-07 Force max component initial, final = 0.0346579 8.23515e-08 Final line search alpha, max atom move = 1 8.23515e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94602 | 0.94602 | 0.94602 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030502 | 0.030502 | 0.030502 | 0.0 | 2.86 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.03 Other | | 0.08808 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664359 -11.928244 -11.928244 -4.9971091 72.189228 -73.335561 -13.844994 -11.928244 0 664400 -11.928255 -11.928255 -0.31216901 0.44407192 -1.3785593 -0.00201969 -11.928255 0 664500 -11.928255 -11.928255 -0.0013076334 -0.0025151281 -0.0013655793 -4.2192862e-05 -11.928255 0 664600 -11.928255 -11.928255 5.1216121e-05 5.5647848e-05 6.384688e-05 3.4153634e-05 -11.928255 0 664700 -11.928255 -11.928255 -1.4273523e-05 -4.9449968e-05 3.4008964e-05 -2.7379566e-05 -11.928255 0 664800 -11.928255 -11.928255 -4.8770214e-07 -2.4908872e-06 -7.1987754e-06 8.2265562e-06 -11.928255 0 664900 -11.928255 -11.928255 -5.7114222e-08 -6.8361811e-08 -1.4862615e-10 -1.0283223e-07 -11.928255 0 664982 -11.928255 -11.928255 -3.3957632e-10 1.8023951e-10 -8.1601488e-10 -3.8295361e-10 -11.928255 0 Loop time of 1.65404 on 1 procs for 623 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 = -11.9282436987 -11.9282550996 -11.9282550996 Force two-norm initial, final = 0.0466565 4.46504e-13 Force max component initial, final = 0.0329018 3.6619e-13 Final line search alpha, max atom move = 1 3.6619e-13 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 2.23 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.04 Other | | 0.2026 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664982 -11.925547 -11.925547 29.526879 76.824249 -67.402311 79.158699 -11.925547 0 665000 -11.925627 -11.925627 1.7799625 3.7466476 -3.3414969 4.9347368 -11.925627 0 665100 -11.925637 -11.925637 -0.72273803 -1.1457908 -0.54503873 -0.47738454 -11.925637 0 665200 -11.925637 -11.925637 0.0022578808 0.0092041673 0.0034152023 -0.0058457271 -11.925637 0 665300 -11.925637 -11.925637 0.00018504872 0.00016611361 0.00023215407 0.00015687848 -11.925637 0 665400 -11.925637 -11.925637 -7.6366433e-07 -4.2843438e-07 -9.7350647e-07 -8.8905214e-07 -11.925637 0 665483 -11.925637 -11.925637 8.8574679e-09 -1.3313568e-08 2.9116555e-08 1.0769416e-08 -11.925637 0 Loop time of 1.64892 on 1 procs for 501 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9255471494 -11.9256369307 -11.9256369307 Force two-norm initial, final = 0.0598727 1.52743e-11 Force max component initial, final = 0.0355135 1.30679e-11 Final line search alpha, max atom move = 1 1.30679e-11 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071868 | 0.071868 | 0.071868 | 0.0 | 4.36 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.012631 | 0.012631 | 0.012631 | 0.0 | 0.77 Other | | 0.154 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 665483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665483 -11.919351 -11.919351 68.568282 74.36035 -55.293594 186.63809 -11.919351 0 665500 -11.919725 -11.919725 -34.026813 -50.1901 -26.495337 -25.395003 -11.919725 0 665600 -11.919784 -11.919784 1.0439188 2.8881846 1.8966428 -1.653071 -11.919784 0 665700 -11.919786 -11.919786 -0.23052543 1.2764661 0.397504 -2.3655464 -11.919786 0 665800 -11.919786 -11.919786 -0.25369083 0.032844527 -0.35176258 -0.44215443 -11.919786 0 665900 -11.919786 -11.919786 0.00043574079 0.010607114 -0.013879073 0.0045791813 -11.919786 0 665995 -11.919786 -11.919786 3.5750113e-06 -1.2441878e-05 -3.141251e-06 2.6308162e-05 -11.919786 0 Loop time of 1.72926 on 1 procs for 512 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9193514833 -11.9197861679 -11.9197861679 Force two-norm initial, final = 0.0998035 3.08528e-08 Force max component initial, final = 0.083744 1.18032e-08 Final line search alpha, max atom move = 0.5 5.90162e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 83.76 Neigh | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.12 Comm | 0.050369 | 0.050369 | 0.050369 | 0.0 | 2.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.03 Other | | 0.2278 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 2 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 : 665995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665995 -11.910474 -11.910474 102.62998 63.366502 -40.361297 284.88474 -11.910474 0 666000 -11.911099 -11.911099 -150.17101 -102.71974 -176.12919 -171.66412 -11.911099 0 666100 -11.911404 -11.911404 -2.6309139 -1.5288709 -2.4400806 -3.9237903 -11.911404 0 666200 -11.911405 -11.911405 0.043500731 0.12175726 -0.070357677 0.07910261 -11.911405 0 666300 -11.911405 -11.911405 -0.013769084 -0.0088477769 -0.02071359 -0.011745886 -11.911405 0 666400 -11.911405 -11.911405 -0.0002891551 -0.00053154034 -0.00021858023 -0.00011734474 -11.911405 0 666464 -11.911405 -11.911405 -9.1648934e-06 -5.2337105e-06 -2.8096448e-05 5.8354785e-06 -11.911405 0 Loop time of 1.60401 on 1 procs for 469 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9104736515 -11.9114051611 -11.9114051611 Force two-norm initial, final = 0.142241 2.45146e-08 Force max component initial, final = 0.127866 1.2618e-08 Final line search alpha, max atom move = 1 1.2618e-08 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 83.74 Neigh | 0.0040431 | 0.0040431 | 0.0040431 | 0.0 | 0.25 Comm | 0.088095 | 0.088095 | 0.088095 | 0.0 | 5.49 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.04 Other | | 0.168 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 Neighbor list builds = 4 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 : 666464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666464 -11.900308 -11.900308 122.75305 46.078816 -26.781673 348.96201 -11.900308 0 666500 -11.901574 -11.901574 6.0605136 5.8578454 1.3527101 10.970985 -11.901574 0 666600 -11.901634 -11.901634 -0.012885013 -0.60357045 0.52310922 0.041806199 -11.901634 0 666700 -11.901634 -11.901634 0.14886554 0.060004299 0.16037748 0.22621485 -11.901634 0 666800 -11.901634 -11.901634 0.00010961323 -0.00044627092 0.00025396732 0.0005211433 -11.901634 0 666900 -11.901634 -11.901634 -2.1575225e-05 -3.0023276e-05 3.7355419e-05 -7.2057819e-05 -11.901634 0 667000 -11.901634 -11.901634 -3.0892565e-08 -4.5354116e-08 -1.3312967e-07 8.5806087e-08 -11.901634 0 667044 -11.901634 -11.901634 -6.9275539e-09 -8.4241929e-09 -7.0448556e-09 -5.3136134e-09 -11.901634 0 Loop time of 2.34741 on 1 procs for 580 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9003075207 -11.9016340058 -11.9016340058 Force two-norm initial, final = 0.170705 6.74135e-12 Force max component initial, final = 0.156699 3.78533e-12 Final line search alpha, max atom move = 1 3.78533e-12 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8432 | 1.8432 | 1.8432 | 0.0 | 78.52 Neigh | 0.011031 | 0.011031 | 0.011031 | 0.0 | 0.47 Comm | 0.080271 | 0.080271 | 0.080271 | 0.0 | 3.42 Output | 0.020243 | 0.020243 | 0.020243 | 0.0 | 0.86 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.03 Other | | 0.392 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 9 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 : 667044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667044 -11.890052 -11.890052 129.17414 28.808479 -16.147643 374.86159 -11.890052 0 667100 -11.891495 -11.891495 3.0216793 3.29463 3.3719357 2.3984723 -11.891495 0 667200 -11.891531 -11.891531 -0.43094594 1.3909601 -3.1274604 0.4436624 -11.891531 0 667300 -11.891532 -11.891532 -0.018813274 0.082303526 0.037636473 -0.17637982 -11.891532 0 667400 -11.891532 -11.891532 -0.0024901663 -0.055359435 0.054842354 -0.0069534176 -11.891532 0 667500 -11.891532 -11.891532 0.0011595835 0.0012491788 0.0047323968 -0.0025028251 -11.891532 0 667600 -11.891532 -11.891532 6.7385544e-05 6.8058111e-05 5.6244352e-05 7.7854168e-05 -11.891532 0 667700 -11.891532 -11.891532 3.9408248e-07 7.1557818e-07 -1.7694776e-06 2.2361468e-06 -11.891532 0 667798 -11.891532 -11.891532 -2.338713e-07 -1.819109e-07 -1.8156239e-07 -3.3814061e-07 -11.891532 0 Loop time of 2.6701 on 1 procs for 754 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.890051638 -11.8915316254 -11.8915316254 Force two-norm initial, final = 0.181921 2.16818e-10 Force max component initial, final = 0.168426 1.51914e-10 Final line search alpha, max atom move = 1 1.51914e-10 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3227 | 2.3227 | 2.3227 | 0.0 | 86.99 Neigh | 0.0064514 | 0.0064514 | 0.0064514 | 0.0 | 0.24 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 4.11 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2302 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 6 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 : 667798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667798 -11.880426 -11.880426 123.75348 10.506635 -9.0430429 369.79685 -11.880426 0 667800 -11.880555 -11.880555 30.874225 86.931071 97.577629 -91.886024 -11.880555 0 667900 -11.881839 -11.881839 1.4857072 1.168763 0.60765869 2.6806997 -11.881839 0 668000 -11.881839 -11.881839 0.50660383 0.046006349 0.90919313 0.56461201 -11.881839 0 668100 -11.88184 -11.88184 0.47585713 0.34027021 0.42005983 0.66724136 -11.88184 0 668200 -11.88184 -11.88184 0.13342237 0.27723572 0.13180758 -0.0087761855 -11.88184 0 668300 -11.88184 -11.88184 0.00057010981 -0.0018934685 0.0010023211 0.0026014769 -11.88184 0 668400 -11.88184 -11.88184 2.99217e-07 1.2889851e-07 -7.6545333e-06 8.4232858e-06 -11.88184 0 668500 -11.88184 -11.88184 9.8049178e-08 1.1843316e-07 3.1797165e-07 -1.4225727e-07 -11.88184 0 668541 -11.88184 -11.88184 -7.7605971e-08 -4.2291784e-08 -2.1346562e-08 -1.6917957e-07 -11.88184 0 Loop time of 2.59785 on 1 procs for 743 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8804257209 -11.8818398751 -11.8818398751 Force two-norm initial, final = 0.178764 8.79989e-11 Force max component initial, final = 0.166256 7.60559e-11 Final line search alpha, max atom move = 1 7.60559e-11 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2241 | 2.2241 | 2.2241 | 0.0 | 85.61 Neigh | 0.019247 | 0.019247 | 0.019247 | 0.0 | 0.74 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 4.11 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2466 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 16 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 : 668541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668541 -11.871737 -11.871737 114.88458 0.83347715 -4.2560571 348.07632 -11.871737 0 668600 -11.872946 -11.872946 -6.7291911 -1.1146069 -14.988122 -4.0848441 -11.872946 0 668700 -11.872972 -11.872972 0.16331662 0.16686781 0.20782992 0.11525213 -11.872972 0 668800 -11.872972 -11.872972 0.037304999 0.11576835 0.057217597 -0.061070952 -11.872972 0 668884 -11.872972 -11.872972 0.0014338433 0.00080050744 0.0013370486 0.002163974 -11.872972 0 Loop time of 1.19341 on 1 procs for 343 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8717370851 -11.8729724174 -11.8729724174 Force two-norm initial, final = 0.167867 1.24285e-06 Force max component initial, final = 0.156589 9.7347e-07 Final line search alpha, max atom move = 1 9.7347e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94615 | 0.94615 | 0.94615 | 0.0 | 79.28 Neigh | 0.025878 | 0.025878 | 0.025878 | 0.0 | 2.17 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 2.87 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.03 Other | | 0.1866 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 15 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 : 668884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668884 -11.864114 -11.864114 102.76266 -5.7569049 -1.5892886 315.63417 -11.864114 0 668900 -11.864978 -11.864978 6.670786 -3.3174704 10.339277 12.990552 -11.864978 0 669000 -11.865125 -11.865125 0.36856087 1.0573355 -0.027125819 0.075472877 -11.865125 0 669100 -11.865125 -11.865125 -0.18213825 -0.33008627 -0.57202492 0.35569646 -11.865125 0 669200 -11.865125 -11.865125 -0.043730301 -0.14209202 -0.025450202 0.036351319 -11.865125 0 669300 -11.865125 -11.865125 0.0060539321 0.020716337 0.03220599 -0.03476053 -11.865125 0 669400 -11.865125 -11.865125 -0.00056873498 -0.0040328066 -0.0031600041 0.0054866058 -11.865125 0 669500 -11.865125 -11.865125 0.00048738724 0.0025885699 0.0029028795 -0.0040292877 -11.865125 0 669600 -11.865125 -11.865125 0.0023719179 0.0031058334 0.0023637787 0.0016461416 -11.865125 0 669700 -11.865125 -11.865125 -0.00034132456 -0.00044732445 -0.00017565012 -0.00040099911 -11.865125 0 669800 -11.865125 -11.865125 1.2710942e-05 1.1750076e-05 1.5090971e-05 1.1291779e-05 -11.865125 0 669900 -11.865125 -11.865125 -3.3708411e-06 -1.0575927e-06 -4.6817163e-06 -4.3732144e-06 -11.865125 0 670000 -11.865125 -11.865125 -3.4977428e-07 -5.7958057e-07 -5.8305566e-07 1.133134e-07 -11.865125 0 670100 -11.865125 -11.865125 -4.7156295e-08 -5.3407524e-08 -5.5124199e-08 -3.2937162e-08 -11.865125 0 670200 -11.865125 -11.865125 -4.0921412e-08 -2.8879348e-08 -2.6260257e-08 -6.7624632e-08 -11.865125 0 670261 -11.865125 -11.865125 6.9291558e-09 8.1832845e-10 -6.8051953e-11 2.0037191e-08 -11.865125 0 Loop time of 4.42113 on 1 procs for 1377 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8641144761 -11.8651254525 -11.8651254525 Force two-norm initial, final = 0.151963 9.60813e-12 Force max component initial, final = 0.142081 9.01947e-12 Final line search alpha, max atom move = 1 9.01947e-12 Iterations, force evaluations = 1377 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7643 | 3.7643 | 3.7643 | 0.0 | 85.14 Neigh | 0.014051 | 0.014051 | 0.014051 | 0.0 | 0.32 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 4.47 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Modify | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 0.06 Other | | 0.442 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 2 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 : 670261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670261 -11.864829 -11.864829 3.4718141 0.82566109 -1.282696 10.872477 -11.864829 0 670300 -11.86483 -11.86483 -0.22821746 0.077875727 -0.27392398 -0.48860411 -11.86483 0 670400 -11.86483 -11.86483 -0.014159137 -0.021383917 -0.0038856439 -0.01720785 -11.86483 0 670500 -11.86483 -11.86483 -0.0012351663 -0.00081240607 -0.0039701128 0.00107702 -11.86483 0 670600 -11.86483 -11.86483 -0.00022782489 -0.00039187755 -2.124265e-05 -0.00027035448 -11.86483 0 670607 -11.86483 -11.86483 3.166772e-05 -1.4772923e-05 4.27889e-05 6.6987181e-05 -11.86483 0 Loop time of 1.29787 on 1 procs for 346 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8648286525 -11.8648300246 -11.8648300246 Force two-norm initial, final = 0.00527353 7.23044e-08 Force max component initial, final = 0.00489701 3.01713e-08 Final line search alpha, max atom move = 1 3.01713e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03496 | 0.03496 | 0.03496 | 0.0 | 2.69 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.03 Other | | 0.1627 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 670607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670607 -11.857286 -11.857286 89.089133 -9.8055279 -0.53495874 277.60788 -11.857286 0 670700 -11.858066 -11.858066 0.42294391 0.25144007 1.3988475 -0.38145585 -11.858066 0 670800 -11.858066 -11.858066 0.059919981 0.29971031 -0.071419799 -0.04853057 -11.858066 0 670900 -11.858066 -11.858066 -0.02030387 0.084855815 -0.065819151 -0.079948275 -11.858066 0 671000 -11.858066 -11.858066 -0.00091232217 -0.0026359987 0.002262076 -0.0023630438 -11.858066 0 671075 -11.858066 -11.858066 2.2957953e-05 4.2025037e-05 2.9007365e-06 2.3948085e-05 -11.858066 0 Loop time of 1.44604 on 1 procs for 468 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8572858047 -11.8580664283 -11.8580664283 Force two-norm initial, final = 0.1335 4.44187e-08 Force max component initial, final = 0.125038 1.89396e-08 Final line search alpha, max atom move = 1 1.89396e-08 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 78.54 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 2.12 Comm | 0.05488 | 0.05488 | 0.05488 | 0.0 | 3.80 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.224 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 8 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 : 671075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671075 -11.851792 -11.851792 74.733708 -12.656368 0.85242368 236.00507 -11.851792 0 671100 -11.852319 -11.852319 -8.3328878 -16.053624 -7.6188717 -1.3261683 -11.852319 0 671200 -11.852363 -11.852363 0.24587272 -0.16719608 0.36427775 0.54053648 -11.852363 0 671300 -11.852363 -11.852363 -0.024381236 0.019560332 0.0055358854 -0.098239926 -11.852363 0 671400 -11.852363 -11.852363 -0.015758609 -0.085911996 0.054709809 -0.016073641 -11.852363 0 671500 -11.852363 -11.852363 -0.0011709592 -0.0030783236 -0.0011657776 0.00073122354 -11.852363 0 671600 -11.852363 -11.852363 2.7174771e-07 2.3908523e-06 2.9531583e-06 -4.5287674e-06 -11.852363 0 671700 -11.852363 -11.852363 1.133211e-09 7.7741652e-11 -5.1421567e-10 3.836107e-09 -11.852363 0 671768 -11.852363 -11.852363 4.30156e-10 -4.4456695e-11 3.9376454e-10 9.4116016e-10 -11.852363 0 Loop time of 2.31295 on 1 procs for 693 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 = -11.851791814 -11.852363045 -11.852363045 Force two-norm initial, final = 0.113498 5.13532e-13 Force max component initial, final = 0.106355 4.24131e-13 Final line search alpha, max atom move = 1 4.24131e-13 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9426 | 1.9426 | 1.9426 | 0.0 | 83.99 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 0.13 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 1.87 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.04 Other | | 0.3232 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68026 ave 68026 max 68026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68026 Ave neighs/atom = 586.431 Neighbor list builds = 2 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 : 671768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671768 -11.847271 -11.847271 61.158976 -12.732335 0.64003581 195.56923 -11.847271 0 671800 -11.847651 -11.847651 -6.6941719 -12.949439 -1.3693175 -5.7637586 -11.847651 0 671900 -11.847668 -11.847668 -1.3046559 -0.22211668 -1.8223192 -1.8695318 -11.847668 0 672000 -11.847668 -11.847668 -0.049855928 0.013901753 -0.27793511 0.11446557 -11.847668 0 672100 -11.847668 -11.847668 -0.0010251151 0.00014376818 -0.0046711946 0.0014520813 -11.847668 0 672200 -11.847668 -11.847668 -0.0010595185 -0.0016888926 -9.5209765e-05 -0.0013944532 -11.847668 0 672300 -11.847668 -11.847668 -5.354674e-06 1.2489556e-08 -8.5732453e-06 -7.5032662e-06 -11.847668 0 672400 -11.847668 -11.847668 -5.3343356e-07 -3.5452846e-08 -1.2506976e-06 -3.1415025e-07 -11.847668 0 672500 -11.847668 -11.847668 1.3117076e-08 2.914788e-08 3.7925451e-08 -2.7722102e-08 -11.847668 0 672530 -11.847668 -11.847668 3.3959174e-10 5.5863302e-09 1.8731631e-09 -6.440718e-09 -11.847668 0 Loop time of 2.5619 on 1 procs for 762 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8472713725 -11.8476678638 -11.8476678638 Force two-norm initial, final = 0.0940265 4.62658e-12 Force max component initial, final = 0.0881723 2.90381e-12 Final line search alpha, max atom move = 1 2.90381e-12 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1222 | 2.1222 | 2.1222 | 0.0 | 82.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079846 | 0.079846 | 0.079846 | 0.0 | 3.12 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.011788 | 0.011788 | 0.011788 | 0.0 | 0.46 Other | | 0.3478 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 672530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672530 -11.843676 -11.843676 47.404021 -13.527606 0.11313492 155.62653 -11.843676 0 672600 -11.84393 -11.84393 0.40422738 0.061791671 0.82521335 0.32567713 -11.84393 0 672700 -11.843931 -11.843931 -0.074704687 0.063828329 0.039741625 -0.32768401 -11.843931 0 672800 -11.843931 -11.843931 -0.0029590342 -0.0024954885 -0.0030445099 -0.0033371042 -11.843931 0 672885 -11.843931 -11.843931 -1.40412e-06 7.9902385e-06 3.0404106e-05 -4.2606704e-05 -11.843931 0 Loop time of 1.14234 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8436756206 -11.8439308488 -11.8439308488 Force two-norm initial, final = 0.074904 2.56781e-07 Force max component initial, final = 0.0701909 4.89271e-08 Final line search alpha, max atom move = 0.5 2.44636e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97672 | 0.97672 | 0.97672 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041261 | 0.041261 | 0.041261 | 0.0 | 3.61 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.04 Other | | 0.1238 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 672885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672885 -11.840947 -11.840947 36.537397 -9.4155369 0.5420123 118.48572 -11.840947 0 672900 -11.841075 -11.841075 -1.3580787 -2.5161752 -0.93446374 -0.62359712 -11.841075 0 673000 -11.841096 -11.841096 0.33797522 0.50407948 -0.27705287 0.78689904 -11.841096 0 673100 -11.841096 -11.841096 -0.28348114 -0.044166649 -0.48502602 -0.32125076 -11.841096 0 673200 -11.841096 -11.841096 0.0064315294 0.21236121 0.037985973 -0.2310526 -11.841096 0 673300 -11.841096 -11.841096 0.0053693022 0.010879415 0.0007439425 0.0044845489 -11.841096 0 673323 -11.841096 -11.841096 -0.00028274179 -0.0001080639 -0.00071670681 -2.3454659e-05 -11.841096 0 Loop time of 1.42627 on 1 procs for 438 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8409469105 -11.8410964186 -11.8410964186 Force two-norm initial, final = 0.0569472 1.49427e-06 Force max component initial, final = 0.053456 3.95061e-07 Final line search alpha, max atom move = 1 3.95061e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036402 | 0.036402 | 0.036402 | 0.0 | 2.55 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.1601 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673323 -11.839049 -11.839049 24.593311 -7.5373489 0.67681126 80.640469 -11.839049 0 673400 -11.83912 -11.83912 -1.1248065 -3.3943658 1.5266796 -1.5067334 -11.83912 0 673500 -11.839121 -11.839121 -0.03791344 -0.18347136 -0.080031867 0.1497629 -11.839121 0 673600 -11.839121 -11.839121 -0.00554102 0.0030361584 0.0076939796 -0.027353198 -11.839121 0 673700 -11.839121 -11.839121 0.053608548 0.090880823 0.088115228 -0.018170408 -11.839121 0 673800 -11.839121 -11.839121 -0.00020800643 8.8066906e-05 0.00059595776 -0.0013080439 -11.839121 0 673900 -11.839121 -11.839121 -2.3798371e-06 -2.6802038e-06 -4.1413205e-06 -3.1798682e-07 -11.839121 0 674000 -11.839121 -11.839121 5.9297131e-09 -2.3105895e-08 -4.0136267e-08 8.1031301e-08 -11.839121 0 674001 -11.839121 -11.839121 -1.8707741e-07 -1.6750748e-07 -2.2422922e-07 -1.6949553e-07 -11.839121 0 Loop time of 2.33804 on 1 procs for 678 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 = -11.8390489868 -11.8391212585 -11.8391212585 Force two-norm initial, final = 0.0388579 1.48154e-10 Force max component initial, final = 0.0363905 1.01203e-10 Final line search alpha, max atom move = 1 1.01203e-10 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9722 | 1.9722 | 1.9722 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071948 | 0.071948 | 0.071948 | 0.0 | 3.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2928 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674001 -11.83796 -11.83796 13.800026 -5.0119553 0.19181942 46.220214 -11.83796 0 674100 -11.837984 -11.837984 -0.12819366 -0.04299586 -0.34799376 0.0064086248 -11.837984 0 674200 -11.837984 -11.837984 0.098557199 0.0086344737 0.040532777 0.24650435 -11.837984 0 674300 -11.837984 -11.837984 0.001014707 0.008261045 0.00017711575 -0.0053940397 -11.837984 0 674368 -11.837984 -11.837984 0.00011035065 0.00014078005 6.2112114e-05 0.0001281598 -11.837984 0 Loop time of 1.21085 on 1 procs for 367 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8379598003 -11.8379839267 -11.8379839267 Force two-norm initial, final = 0.0222994 2.10505e-07 Force max component initial, final = 0.0208613 6.3547e-08 Final line search alpha, max atom move = 0.5 3.17735e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97831 | 0.97831 | 0.97831 | 0.0 | 80.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073871 | 0.073871 | 0.073871 | 0.0 | 6.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.03 Other | | 0.1582 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674368 -11.837652 -11.837652 4.981307 0.6526696 0.20262238 14.088629 -11.837652 0 674400 -11.837654 -11.837654 -0.00011268627 0.057888372 -0.0052573841 -0.052969046 -11.837654 0 674500 -11.837654 -11.837654 -0.010024475 0.026100767 -0.0081182901 -0.048055902 -11.837654 0 674600 -11.837654 -11.837654 0.0059177042 -0.021330681 0.0051339107 0.033949883 -11.837654 0 674700 -11.837654 -11.837654 0.00033755279 0.00043487144 0.0013573081 -0.00077952122 -11.837654 0 674723 -11.837654 -11.837654 7.4111123e-09 -7.1720055e-06 5.040676e-06 2.1535629e-06 -11.837654 0 Loop time of 1.31834 on 1 procs for 355 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8376521957 -11.837654332 -11.837654332 Force two-norm initial, final = 0.00673041 5.26537e-08 Force max component initial, final = 0.00635944 1.40127e-08 Final line search alpha, max atom move = 0.5 7.00637e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1097 | 1.1097 | 1.1097 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030341 | 0.030341 | 0.030341 | 0.0 | 2.30 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.03 Other | | 0.1778 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674723 -11.838125 -11.838125 -7.1727094 0.77005036 -2.1123817 -20.175797 -11.838125 0 674800 -11.838129 -11.838129 -0.0151061 -0.05622435 0.042230939 -0.031324888 -11.838129 0 674900 -11.838129 -11.838129 -0.0032896633 -0.016986152 0.0014317594 0.0056854029 -11.838129 0 675000 -11.838129 -11.838129 -0.0017667819 -0.0035682755 -0.003749779 0.0020177086 -11.838129 0 675100 -11.838129 -11.838129 -0.00021295547 -0.00031704594 -0.00043699974 0.00011517927 -11.838129 0 675200 -11.838129 -11.838129 3.8284694e-06 -2.2650018e-06 -5.9399823e-06 1.9690392e-05 -11.838129 0 675300 -11.838129 -11.838129 1.7229847e-06 1.5380981e-06 2.0202321e-06 1.6106239e-06 -11.838129 0 675400 -11.838129 -11.838129 3.8023433e-08 1.0358827e-07 1.3254791e-07 -1.2206589e-07 -11.838129 0 675500 -11.838129 -11.838129 -7.1145754e-09 3.8174508e-09 9.9341336e-10 -2.615459e-08 -11.838129 0 675600 -11.838129 -11.838129 -3.5811523e-09 -1.1421373e-08 -6.1348619e-09 6.8127776e-09 -11.838129 0 675619 -11.838129 -11.838129 -9.7472246e-10 -1.4951119e-09 -2.6949403e-09 1.2658848e-09 -11.838129 0 Loop time of 3.05122 on 1 procs for 896 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 = -11.8381249514 -11.8381294115 -11.8381294115 Force two-norm initial, final = 0.0096802 1.56909e-12 Force max component initial, final = 0.00910742 1.21646e-12 Final line search alpha, max atom move = 1 1.21646e-12 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6368 | 2.6368 | 2.6368 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 3.93 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.2932 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675619 -11.839384 -11.839384 -15.490325 4.9714097 -0.87210298 -50.570282 -11.839384 0 675700 -11.839414 -11.839414 0.88532515 0.5584865 -0.72823226 2.8257212 -11.839414 0 675800 -11.839414 -11.839414 -0.07175694 -0.03213455 -0.062957234 -0.12017904 -11.839414 0 675900 -11.839414 -11.839414 0.020501098 0.032911453 0.021460433 0.007131409 -11.839414 0 675987 -11.839414 -11.839414 1.4288835e-06 5.4976919e-06 -1.4895088e-06 2.7846747e-07 -11.839414 0 Loop time of 1.25239 on 1 procs for 368 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8393841536 -11.8394144219 -11.8394144219 Force two-norm initial, final = 0.0243595 1.1969e-07 Force max component initial, final = 0.0228265 3.42445e-08 Final line search alpha, max atom move = 0.5 1.71223e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 2.73 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.04 Other | | 0.1378 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675987 -11.841462 -11.841462 -25.473498 6.2467616 -0.82619952 -81.841056 -11.841462 0 676000 -11.841527 -11.841527 -15.208525 -18.473247 -13.198618 -13.95371 -11.841527 0 676100 -11.841541 -11.841541 0.42815388 2.1365489 -2.7304594 1.8783721 -11.841541 0 676200 -11.841542 -11.841542 0.48276762 0.44211872 0.85299882 0.15318532 -11.841542 0 676300 -11.841543 -11.841543 -0.11499518 -0.16739743 -0.068566544 -0.10902157 -11.841543 0 676400 -11.841543 -11.841543 -0.0038263294 -0.0031124654 -0.014083467 0.0057169441 -11.841543 0 676500 -11.841543 -11.841543 -0.00028740489 -0.00019784374 -0.00042149509 -0.00024287584 -11.841543 0 676600 -11.841543 -11.841543 2.2543691e-06 1.7142649e-05 -2.5502063e-06 -7.8293352e-06 -11.841543 0 676700 -11.841543 -11.841543 -1.4965618e-09 -6.1920707e-08 4.4927689e-08 1.2503332e-08 -11.841543 0 676800 -11.841543 -11.841543 6.1235895e-09 1.0252755e-08 2.6373367e-09 5.4806771e-09 -11.841543 0 676900 -11.841543 -11.841543 3.43499e-10 -3.2921369e-10 8.5419945e-10 5.0551124e-10 -11.841543 0 676992 -11.841543 -11.841543 1.3833613e-10 -2.5059003e-11 -4.8511821e-11 4.8857922e-10 -11.841543 0 Loop time of 3.42848 on 1 procs for 1005 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 = -11.8414620241 -11.8415425104 -11.8415425104 Force two-norm initial, final = 0.0393488 4.42673e-13 Force max component initial, final = 0.0369374 2.20509e-13 Final line search alpha, max atom move = 1 2.20509e-13 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8274 | 2.8274 | 2.8274 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 4.46 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.04 Other | | 0.4466 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676992 -11.844381 -11.844381 -34.976753 8.8716821 -0.21536683 -113.58657 -11.844381 0 677000 -11.844487 -11.844487 5.1605735 5.6688527 14.131762 -4.3188936 -11.844487 0 677100 -11.844537 -11.844537 0.05437903 0.079285993 0.02979488 0.054056218 -11.844537 0 677200 -11.844537 -11.844537 0.00092820216 -0.0011718612 0.0020036301 0.0019528375 -11.844537 0 677300 -11.844537 -11.844537 3.9678787e-06 1.0334831e-05 9.7706191e-06 -8.2018139e-06 -11.844537 0 677400 -11.844537 -11.844537 -1.8585383e-06 -1.523853e-06 -2.2730843e-06 -1.7786777e-06 -11.844537 0 677500 -11.844537 -11.844537 -2.4628253e-08 -8.9925672e-08 -4.4431663e-09 2.0484078e-08 -11.844537 0 677599 -11.844537 -11.844537 6.6648495e-10 1.0990631e-09 3.6861685e-10 5.3177489e-10 -11.844537 0 Loop time of 2.08785 on 1 procs for 607 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 = -11.8443806924 -11.8445366612 -11.8445366612 Force two-norm initial, final = 0.0545702 7.39696e-13 Force max component initial, final = 0.0512558 4.95815e-13 Final line search alpha, max atom move = 1 4.95815e-13 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6921 | 1.6921 | 1.6921 | 0.0 | 81.04 Neigh | 0.037919 | 0.037919 | 0.037919 | 0.0 | 1.82 Comm | 0.078994 | 0.078994 | 0.078994 | 0.0 | 3.78 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.03 Other | | 0.278 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 8 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 : 677599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677599 -11.848183 -11.848183 -44.756541 10.203923 -0.275428 -144.19812 -11.848183 0 677600 -11.848197 -11.848197 25.060971 33.919348 30.140832 11.122733 -11.848197 0 677700 -11.848438 -11.848438 -0.66337721 0.80325361 -2.2111697 -0.58221557 -11.848438 0 677800 -11.848439 -11.848439 -0.15775009 -0.78158016 0.24118821 0.067141673 -11.848439 0 677900 -11.84844 -11.84844 -0.069156288 0.14378025 -0.26455974 -0.086689369 -11.84844 0 678000 -11.84844 -11.84844 0.02132909 0.029229212 0.021230554 0.013527504 -11.84844 0 678100 -11.84844 -11.84844 0.0073814023 0.00063905449 0.0014008324 0.02010432 -11.84844 0 678200 -11.84844 -11.84844 -0.00016476592 -0.00030139281 -0.00018831388 -4.5910894e-06 -11.84844 0 678300 -11.84844 -11.84844 -0.0003951525 -0.00027326499 -0.0002597601 -0.00065243242 -11.84844 0 678360 -11.84844 -11.84844 -9.3412196e-05 -7.4657503e-05 -0.00011488642 -9.069267e-05 -11.84844 0 Loop time of 2.63875 on 1 procs for 761 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 = -11.8481827915 -11.8484395995 -11.8484395995 Force two-norm initial, final = 0.0692747 7.54477e-08 Force max component initial, final = 0.0650527 5.18142e-08 Final line search alpha, max atom move = 1 5.18142e-08 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1398 | 2.1398 | 2.1398 | 0.0 | 81.09 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 1.15 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 5.02 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.03 Other | | 0.3349 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 8 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 : 678360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678360 -11.852924 -11.852924 -54.011017 11.708539 0.13543919 -173.87703 -11.852924 0 678400 -11.853284 -11.853284 -3.7128052 -3.9454215 -2.8486111 -4.3443829 -11.853284 0 678500 -11.853307 -11.853307 -0.088063008 -0.29546902 0.28902551 -0.25774551 -11.853307 0 678600 -11.853307 -11.853307 -0.051080433 -0.095730048 0.030684378 -0.088195629 -11.853307 0 678700 -11.853307 -11.853307 -0.0092955886 -0.039706119 0.023357978 -0.011538625 -11.853307 0 678800 -11.853307 -11.853307 -0.0021999572 -0.015866956 0.046461244 -0.03719416 -11.853307 0 678900 -11.853307 -11.853307 0.00057463618 0.0013647512 0.00047752608 -0.00011836879 -11.853307 0 679000 -11.853307 -11.853307 1.6318807e-05 3.2285761e-05 -1.3294958e-05 2.9965618e-05 -11.853307 0 679066 -11.853307 -11.853307 -9.0635428e-10 -2.2369943e-07 -8.7259378e-08 3.0823975e-07 -11.853307 0 Loop time of 2.4708 on 1 procs for 706 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8529235151 -11.8533067189 -11.8533067189 Force two-norm initial, final = 0.0835878 4.8547e-09 Force max component initial, final = 0.0784166 1.07798e-09 Final line search alpha, max atom move = 0.5 5.38992e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0622 | 2.0622 | 2.0622 | 0.0 | 83.46 Neigh | 0.037627 | 0.037627 | 0.037627 | 0.0 | 1.52 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 4.76 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.03 Other | | 0.2524 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 18 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 : 679066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679066 -11.858659 -11.858659 -64.410747 10.466267 0.046075963 -203.74458 -11.858659 0 679100 -11.859157 -11.859157 -15.133469 -21.863371 -5.1289575 -18.408077 -11.859157 0 679200 -11.859196 -11.859196 0.037363275 0.18297227 0.10911717 -0.17999961 -11.859196 0 679300 -11.859196 -11.859196 -0.0011881905 -0.0093141094 0.031325322 -0.025575784 -11.859196 0 679400 -11.859196 -11.859196 0.0037361514 0.00076822196 0.010383677 5.6555528e-05 -11.859196 0 679439 -11.859196 -11.859196 0.00035220104 -0.0017385796 0.00040251212 0.0023926706 -11.859196 0 Loop time of 1.28874 on 1 procs for 373 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 = -11.8586588358 -11.8591962059 -11.8591962059 Force two-norm initial, final = 0.0979193 1.55394e-06 Force max component initial, final = 0.0918505 1.07865e-06 Final line search alpha, max atom move = 1 1.07865e-06 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 81.16 Neigh | 0.072539 | 0.072539 | 0.072539 | 0.0 | 5.63 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 1.97 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.04 Other | | 0.1443 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 23 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 : 679439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679439 -11.865434 -11.865434 -74.725306 7.7901337 0.35458218 -232.32063 -11.865434 0 679500 -11.866127 -11.866127 1.0546466 -6.5021599 2.7348409 6.9312587 -11.866127 0 679600 -11.866148 -11.866148 -0.073058685 -0.26395264 -0.085677025 0.13045361 -11.866148 0 679700 -11.866148 -11.866148 -0.024721415 -0.040962654 0.018995938 -0.052197531 -11.866148 0 679800 -11.866148 -11.866148 0.0013688167 -3.3849236e-05 0.00076172552 0.0033785739 -11.866148 0 679900 -11.866148 -11.866148 1.2882234e-05 1.9359871e-05 -5.8358488e-05 7.7645319e-05 -11.866148 0 680000 -11.866148 -11.866148 -4.0765919e-06 8.4858728e-06 -3.1145527e-05 1.0429879e-05 -11.866148 0 680100 -11.866148 -11.866148 -4.9280273e-07 -1.6024991e-06 -1.6254347e-06 1.7495257e-06 -11.866148 0 680200 -11.866148 -11.866148 5.1347213e-08 -4.1561585e-08 1.7690558e-07 1.8697647e-08 -11.866148 0 680255 -11.866148 -11.866148 1.1982199e-08 3.2024141e-08 -1.246014e-08 1.6382595e-08 -11.866148 0 Loop time of 2.73685 on 1 procs for 816 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8654337322 -11.8661481501 -11.8661481501 Force two-norm initial, final = 0.111666 1.94124e-11 Force max component initial, final = 0.104685 1.44217e-11 Final line search alpha, max atom move = 1 1.44217e-11 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2496 | 2.2496 | 2.2496 | 0.0 | 82.20 Neigh | 0.051298 | 0.051298 | 0.051298 | 0.0 | 1.87 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 4.12 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.3221 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 16 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 : 680255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680255 -11.87327 -11.87327 -85.083476 3.4889252 1.6609828 -260.40033 -11.87327 0 680300 -11.874146 -11.874146 -6.5899522 -4.6145131 -10.00589 -5.1494532 -11.874146 0 680400 -11.874177 -11.874177 0.88467156 -0.69975352 1.8995364 1.4542318 -11.874177 0 680500 -11.874178 -11.874178 0.2061959 -0.87417614 0.21486247 1.2779014 -11.874178 0 680600 -11.874178 -11.874178 -0.24860464 -0.42287685 -0.44704316 0.12410608 -11.874178 0 680700 -11.874178 -11.874178 -0.0019705367 0.0057886431 0.01074419 -0.022444443 -11.874178 0 680800 -11.874178 -11.874178 -7.4895056e-06 1.1192445e-06 1.8311634e-05 -4.1899395e-05 -11.874178 0 680900 -11.874178 -11.874178 -1.8148838e-05 -1.509068e-05 -1.3379202e-05 -2.5976632e-05 -11.874178 0 681000 -11.874178 -11.874178 -1.8463983e-06 -6.800329e-07 -2.3972739e-06 -2.4618882e-06 -11.874178 0 681100 -11.874178 -11.874178 -3.2411622e-08 -5.948401e-08 -2.4928521e-08 -1.2822335e-08 -11.874178 0 681120 -11.874178 -11.874178 -1.6743454e-09 -1.2545346e-09 -7.8428514e-10 -2.9842166e-09 -11.874178 0 Loop time of 1.72569 on 1 procs for 865 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 = -11.8732695799 -11.8741782988 -11.8741782988 Force two-norm initial, final = 0.125128 2.7738e-12 Force max component initial, final = 0.117276 1.34403e-12 Final line search alpha, max atom move = 1 1.34403e-12 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 84.46 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 1.32 Comm | 0.059601 | 0.059601 | 0.059601 | 0.0 | 3.45 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.1844 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 16 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 : 681120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681120 -11.882126 -11.882126 -93.566836 -3.5962301 3.1669684 -280.27125 -11.882126 0 681200 -11.883209 -11.883209 0.61368929 2.288555 -3.7406442 3.2931571 -11.883209 0 681300 -11.883216 -11.883216 7.9088296e-05 0.12961509 0.092968952 -0.22234678 -11.883216 0 681400 -11.883216 -11.883216 -0.014898375 0.033240743 -0.079877236 0.0019413699 -11.883216 0 681500 -11.883216 -11.883216 0.0041319046 -0.0089772066 -0.016779512 0.038152432 -11.883216 0 681536 -11.883216 -11.883216 0.003907019 0.011058971 0.0084656932 -0.0078036069 -11.883216 0 Loop time of 1.34234 on 1 procs for 416 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8821259812 -11.8832158898 -11.8832158898 Force two-norm initial, final = 0.134959 9.22017e-06 Force max component initial, final = 0.126152 4.97409e-06 Final line search alpha, max atom move = 1 4.97409e-06 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 81.19 Neigh | 0.009371 | 0.009371 | 0.009371 | 0.0 | 0.70 Comm | 0.06231 | 0.06231 | 0.06231 | 0.0 | 4.64 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.04 Other | | 0.1802 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 7 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 : 681536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681536 -11.891819 -11.891819 -98.935995 -11.380091 7.7511726 -293.17907 -11.891819 0 681600 -11.893027 -11.893027 -17.098871 -6.2740318 -38.527395 -6.4951868 -11.893027 0 681700 -11.893043 -11.893043 -1.145413 0.010090982 -2.7875437 -0.65878622 -11.893043 0 681800 -11.893043 -11.893043 -0.63372407 -0.99200009 0.4213369 -1.330509 -11.893043 0 681900 -11.893043 -11.893043 0.0030487082 0.027225785 0.00086099292 -0.018940653 -11.893043 0 682000 -11.893043 -11.893043 -0.003263411 0.0099971055 0.018056246 -0.037843584 -11.893043 0 682100 -11.893043 -11.893043 1.0649483e-05 1.4382704e-05 1.4078713e-05 3.4870327e-06 -11.893043 0 682112 -11.893043 -11.893043 6.4514772e-06 1.0582013e-06 3.5030062e-06 1.4793224e-05 -11.893043 0 Loop time of 1.37674 on 1 procs for 576 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8918191149 -11.8930432853 -11.8930432853 Force two-norm initial, final = 0.141533 1.23713e-08 Force max component initial, final = 0.131879 6.65482e-09 Final line search alpha, max atom move = 0.5 3.32741e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 76.34 Neigh | 0.034613 | 0.034613 | 0.034613 | 0.0 | 2.51 Comm | 0.080781 | 0.080781 | 0.080781 | 0.0 | 5.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.05 Other | | 0.2096 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 20 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 : 682112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682112 -11.901945 -11.901945 -100.99493 -23.406209 13.881423 -293.46002 -11.901945 0 682200 -11.903198 -11.903198 -3.2944778 -6.6287629 -3.7957087 0.54103817 -11.903198 0 682300 -11.903204 -11.903204 -0.61544502 -0.20972715 0.53302086 -2.1696288 -11.903204 0 682400 -11.903204 -11.903204 -0.41071504 0.072013346 -0.62945322 -0.67470525 -11.903204 0 682500 -11.903204 -11.903204 -0.0091207993 -0.026737756 -0.032384848 0.031760206 -11.903204 0 682600 -11.903204 -11.903204 -0.00068614217 -0.00078427441 -0.0013341389 5.9986832e-05 -11.903204 0 682610 -11.903204 -11.903204 -0.00010137992 -4.6745921e-05 -8.7343999e-05 -0.00017004985 -11.903204 0 Loop time of 1.68522 on 1 procs for 498 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 = -11.9019453959 -11.9032041413 -11.9032041413 Force two-norm initial, final = 0.142309 1.45007e-07 Force max component initial, final = 0.131922 7.64514e-08 Final line search alpha, max atom move = 1 7.64514e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4093 | 1.4093 | 1.4093 | 0.0 | 83.63 Neigh | 0.050519 | 0.050519 | 0.050519 | 0.0 | 3.00 Comm | 0.056567 | 0.056567 | 0.056567 | 0.0 | 3.36 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.03 Other | | 0.1681 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 18 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 : 682610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682610 -11.911811 -11.911811 -96.391873 -38.024609 23.175059 -274.32607 -11.911811 0 682700 -11.912917 -11.912917 2.5219808 -0.34504114 2.5871974 5.3237861 -11.912917 0 682800 -11.912924 -11.912924 -0.84373325 -2.7561757 -1.2101878 1.4351638 -11.912924 0 682900 -11.912924 -11.912924 -0.32192609 0.45065727 -0.90153525 -0.51490028 -11.912924 0 683000 -11.912924 -11.912924 -0.069231839 -0.1331603 -0.13247405 0.057938835 -11.912924 0 683100 -11.912924 -11.912924 0.0070496147 0.018454088 0.02475581 -0.022061054 -11.912924 0 683162 -11.912924 -11.912924 0.0061301793 0.0038959535 0.0022240923 0.012270492 -11.912924 0 Loop time of 1.85303 on 1 procs for 552 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 = -11.9118106827 -11.9129241051 -11.9129241051 Force two-norm initial, final = 0.134286 6.03112e-06 Force max component initial, final = 0.123242 5.51323e-06 Final line search alpha, max atom move = 1 5.51323e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 81.22 Neigh | 0.068633 | 0.068633 | 0.068633 | 0.0 | 3.70 Comm | 0.097328 | 0.097328 | 0.097328 | 0.0 | 5.25 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.03 Other | | 0.1813 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 22 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 : 683162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683162 -11.920339 -11.920339 -83.627448 -54.336143 35.314753 -231.86095 -11.920339 0 683200 -11.921084 -11.921084 2.1658102 -0.7825791 11.447319 -4.167309 -11.921084 0 683300 -11.921123 -11.921123 -0.44468171 -0.65917707 -1.9033677 1.2284996 -11.921123 0 683400 -11.921123 -11.921123 -0.0021202709 -0.1284327 0.02523642 0.096835464 -11.921123 0 683500 -11.921123 -11.921123 0.0088385268 -0.0096172323 0.0087937246 0.027339088 -11.921123 0 683600 -11.921123 -11.921123 0.00082003386 0.0003050771 0.0032159783 -0.0010609538 -11.921123 0 683700 -11.921123 -11.921123 0.00021043262 0.00029270977 0.00026470367 7.3884415e-05 -11.921123 0 683800 -11.921123 -11.921123 3.6625046e-05 7.5187034e-05 4.1049402e-05 -6.3612979e-06 -11.921123 0 683868 -11.921123 -11.921123 -2.0362152e-09 -3.4096878e-07 5.616435e-07 -2.2678337e-07 -11.921123 0 Loop time of 2.46779 on 1 procs for 706 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9203385595 -11.9211228164 -11.9211228164 Force two-norm initial, final = 0.115966 9.662e-10 Force max component initial, final = 0.104105 2.52029e-10 Final line search alpha, max atom move = 0.5 1.26015e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1198 | 2.1198 | 2.1198 | 0.0 | 85.90 Neigh | 0.051816 | 0.051816 | 0.051816 | 0.0 | 2.10 Comm | 0.081367 | 0.081367 | 0.081367 | 0.0 | 3.30 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03 Other | | 0.2138 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 16 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 : 683868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683868 -11.92633 -11.92633 -59.726151 -71.886054 51.179336 -158.47173 -11.92633 0 683900 -11.926664 -11.926664 0.12626713 -11.911915 -11.72124 24.011957 -11.926664 0 684000 -11.926694 -11.926694 -0.2007993 0.74648045 -0.010061738 -1.3388166 -11.926694 0 684100 -11.926694 -11.926694 -0.010288836 -0.001609785 0.022624712 -0.051881435 -11.926694 0 684200 -11.926694 -11.926694 -0.00031611534 0.00073959037 0.00074424912 -0.0024321855 -11.926694 0 684224 -11.926694 -11.926694 -3.0624966e-07 1.5305792e-06 -6.4670314e-07 -1.802625e-06 -11.926694 0 Loop time of 0.879702 on 1 procs for 356 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9263297854 -11.9266941794 -11.9266941794 Force two-norm initial, final = 0.0864451 8.0197e-08 Force max component initial, final = 0.0711212 1.95761e-08 Final line search alpha, max atom move = 0.5 9.78804e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6978 | 0.6978 | 0.6978 | 0.0 | 79.32 Neigh | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.02 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 2.82 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.05 Other | | 0.13 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 20 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 : 684224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684224 -11.928938 -11.928938 -24.504482 -74.516639 66.865118 -65.861925 -11.928938 0 684300 -11.929008 -11.929008 0.054940705 0.30053298 -0.12489761 -0.010813254 -11.929008 0 684400 -11.929008 -11.929008 0.015283145 0.01916253 0.021139228 0.005547678 -11.929008 0 684500 -11.929008 -11.929008 0.0005270589 -0.0021916967 0.0025481106 0.0012247629 -11.929008 0 684579 -11.929008 -11.929008 -2.2349599e-07 -2.6692368e-06 -1.8926561e-05 2.092531e-05 -11.929008 0 Loop time of 1.17172 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9289384313 -11.9290078553 -11.9290078553 Force two-norm initial, final = 0.0551684 1.37973e-07 Force max component initial, final = 0.0334326 3.01443e-08 Final line search alpha, max atom move = 0.5 1.50722e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88562 | 0.88562 | 0.88562 | 0.0 | 75.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052892 | 0.052892 | 0.052892 | 0.0 | 4.51 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.01601 | 0.01601 | 0.01601 | 0.0 | 1.37 Other | | 0.2171 | | | 18.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684579 -11.92828 -11.92828 7.9706469 -74.293108 77.054348 21.1507 -11.92828 0 684600 -11.928294 -11.928294 -1.1565344 -2.0533774 -2.1128927 0.69666684 -11.928294 0 684700 -11.928295 -11.928295 -0.43150016 -0.65540267 -0.63260271 -0.0064950916 -11.928295 0 684800 -11.928295 -11.928295 -0.1139803 -0.13746514 -0.1240162 -0.080459569 -11.928295 0 684900 -11.928295 -11.928295 -0.021146879 -0.037218783 -0.018016056 -0.008205798 -11.928295 0 685000 -11.928295 -11.928295 -0.00094212726 -0.019712708 0.0059398636 0.010946463 -11.928295 0 685095 -11.928295 -11.928295 -0.00043672535 0.00058165642 -0.0022590626 0.00036723009 -11.928295 0 Loop time of 1.58013 on 1 procs for 516 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9282795099 -11.9282947453 -11.9282947453 Force two-norm initial, final = 0.0491077 1.52517e-06 Force max component initial, final = 0.0345671 1.0132e-06 Final line search alpha, max atom move = 1 1.0132e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075902 | 0.075902 | 0.075902 | 0.0 | 4.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.03 Other | | 0.147 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685095 -11.925355 -11.925355 32.278709 -67.766334 79.425053 85.177407 -11.925355 0 685100 -11.92542 -11.92542 -30.859787 -62.609595 50.802786 -80.772552 -11.92542 0 685200 -11.925458 -11.925458 -0.1221838 0.35340078 -0.80335891 0.083406728 -11.925458 0 685300 -11.925458 -11.925458 -0.0069974063 -0.049801368 0.030774437 -0.0019652877 -11.925458 0 685378 -11.925458 -11.925458 -0.00089196142 -0.00059899055 -0.0026577716 0.00058087792 -11.925458 0 Loop time of 0.822349 on 1 procs for 283 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 = -11.9253549464 -11.9254576008 -11.9254576008 Force two-norm initial, final = 0.062537 1.30915e-06 Force max component initial, final = 0.0382125 1.19226e-06 Final line search alpha, max atom move = 1 1.19226e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71661 | 0.71661 | 0.71661 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 3.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Other | | 0.07936 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685378 -11.921387 -11.921387 47.006939 -54.87521 75.157967 120.73806 -11.921387 0 685400 -11.92156 -11.92156 -2.8331384 -5.861818 -11.250847 8.6132496 -11.92156 0 685500 -11.921575 -11.921575 -0.4520636 -0.055101823 -0.91644959 -0.38463939 -11.921575 0 685600 -11.921575 -11.921575 -0.017395971 -0.041068877 -0.03630979 0.025190754 -11.921575 0 685700 -11.921575 -11.921575 -0.0096328309 0.0027792349 -0.043714362 0.012036634 -11.921575 0 685733 -11.921575 -11.921575 -1.6476293e-05 -0.00093489565 0.0006611686 0.00022429817 -11.921575 0 Loop time of 1.2307 on 1 procs for 355 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.92138712 -11.9215749145 -11.9215749145 Force two-norm initial, final = 0.0719375 1.67792e-06 Force max component initial, final = 0.0541738 4.19653e-07 Final line search alpha, max atom move = 0.5 2.09827e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054844 | 0.054844 | 0.054844 | 0.0 | 4.46 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.03 Other | | 0.1133 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685733 -11.917321 -11.917321 50.828222 -44.793915 66.355644 130.92294 -11.917321 0 685800 -11.917526 -11.917526 0.79298138 0.064542405 1.7222877 0.5921141 -11.917526 0 685900 -11.917528 -11.917528 0.021751436 0.020767873 0.034612577 0.0098738569 -11.917528 0 686000 -11.917528 -11.917528 -0.0045605933 -0.010495021 0.0069366787 -0.010123437 -11.917528 0 686088 -11.917528 -11.917528 -1.0360966e-06 5.6517431e-05 -3.7303691e-07 -5.9252684e-05 -11.917528 0 Loop time of 1.13739 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9173210113 -11.9175276472 -11.9175276472 Force two-norm initial, final = 0.0727531 2.70622e-07 Force max component initial, final = 0.0587564 5.09656e-08 Final line search alpha, max atom move = 0.5 2.54828e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93531 | 0.93531 | 0.93531 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073037 | 0.073037 | 0.073037 | 0.0 | 6.42 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.03 Other | | 0.1286 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 686088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686088 -11.91372 -11.91372 43.672303 -35.765011 52.455574 114.32634 -11.91372 0 686100 -11.913852 -11.913852 1.6891458 2.924731 -9.0624249 11.205131 -11.913852 0 686200 -11.913884 -11.913884 0.088898327 0.54604786 -0.69329324 0.41394036 -11.913884 0 686300 -11.913884 -11.913884 0.0098123527 0.0087874297 -0.0038245684 0.024474197 -11.913884 0 686400 -11.913884 -11.913884 0.00082992562 0.001258752 0.00064786391 0.00058316097 -11.913884 0 686500 -11.913884 -11.913884 -9.9970681e-08 -2.5778512e-07 -2.6649835e-07 2.2437143e-07 -11.913884 0 686543 -11.913884 -11.913884 -3.949856e-07 -1.1677128e-06 -1.0154492e-06 9.9820527e-07 -11.913884 0 Loop time of 1.44141 on 1 procs for 455 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9137198635 -11.9138844121 -11.9138844121 Force two-norm initial, final = 0.0623521 9.41889e-10 Force max component initial, final = 0.0513202 5.24341e-10 Final line search alpha, max atom move = 1 5.24341e-10 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 3.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.04 Other | | 0.1563 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 686543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686543 -11.91088 -11.91088 34.877967 -25.569789 38.96012 91.243571 -11.91088 0 686600 -11.910982 -11.910982 3.7497196 -2.6092225 2.9782836 10.880098 -11.910982 0 686700 -11.910984 -11.910984 0.12478866 0.2212269 0.18574863 -0.03260956 -11.910984 0 686800 -11.910984 -11.910984 -0.014335624 -0.089352394 -0.077112112 0.12345763 -11.910984 0 686900 -11.910984 -11.910984 0.00011860713 -0.00042273772 -0.0042554179 0.005033977 -11.910984 0 687000 -11.910984 -11.910984 -0.00024728885 0.00011694626 -0.00030822321 -0.00055058962 -11.910984 0 687100 -11.910984 -11.910984 -1.7324081e-06 -8.1105638e-07 5.4278601e-07 -4.9289538e-06 -11.910984 0 687200 -11.910984 -11.910984 -2.460229e-09 -1.6309859e-09 -2.1302824e-09 -3.6194186e-09 -11.910984 0 687229 -11.910984 -11.910984 4.2576052e-10 -2.3762356e-09 -4.5998047e-10 4.1134976e-09 -11.910984 0 Loop time of 1.7181 on 1 procs for 686 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 = -11.9108798757 -11.910984218 -11.910984218 Force two-norm initial, final = 0.048922 2.72408e-12 Force max component initial, final = 0.0409671 1.84685e-12 Final line search alpha, max atom move = 1 1.84685e-12 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.451 | 1.451 | 1.451 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08061 | 0.08061 | 0.08061 | 0.0 | 4.69 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.1856 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 687229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687229 -11.908971 -11.908971 23.572503 -15.675848 24.769244 61.624114 -11.908971 0 687300 -11.909019 -11.909019 0.7051435 1.1508291 0.1986898 0.76591165 -11.909019 0 687400 -11.909019 -11.909019 0.07898833 0.098449003 0.082914523 0.055601464 -11.909019 0 687500 -11.909019 -11.909019 0.00032759744 -0.0010928222 0.002456064 -0.0003804495 -11.909019 0 687600 -11.909019 -11.909019 -0.00040367519 -0.00036069985 -0.00073836591 -0.00011195982 -11.909019 0 687700 -11.909019 -11.909019 -1.4628855e-05 -1.2660318e-05 -5.3722299e-05 2.2496051e-05 -11.909019 0 687800 -11.909019 -11.909019 -7.2049447e-07 -4.7065415e-06 -2.7290234e-07 2.8179604e-06 -11.909019 0 687900 -11.909019 -11.909019 -9.2233605e-08 -9.5759953e-07 7.0490227e-07 -2.4003552e-08 -11.909019 0 687940 -11.909019 -11.909019 -3.3915382e-08 -4.3408674e-08 -4.5777381e-08 -1.256009e-08 -11.909019 0 Loop time of 1.39359 on 1 procs for 711 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9089707469 -11.9090188843 -11.9090188843 Force two-norm initial, final = 0.0326366 4.5431e-11 Force max component initial, final = 0.027673 2.05589e-11 Final line search alpha, max atom move = 1 2.05589e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04201 | 0.04201 | 0.04201 | 0.0 | 3.01 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.1579 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 687940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687940 -11.908072 -11.908072 10.603774 -8.3644078 11.257894 28.917835 -11.908072 0 688000 -11.908083 -11.908083 0.70981008 0.0041137492 0.89113883 1.2341777 -11.908083 0 688100 -11.908083 -11.908083 -0.013447737 -0.082198001 -0.15630186 0.19815665 -11.908083 0 688200 -11.908083 -11.908083 -0.059754333 -0.068261397 -0.061561706 -0.049439897 -11.908083 0 688300 -11.908083 -11.908083 0.017622649 0.015679935 0.017103277 0.020084736 -11.908083 0 688400 -11.908083 -11.908083 0.0024591022 0.00076543465 0.0042160163 0.0023958557 -11.908083 0 688500 -11.908083 -11.908083 0.00010496762 1.9373636e-05 -1.5959547e-05 0.00031148876 -11.908083 0 688600 -11.908083 -11.908083 1.0780074e-05 -1.9951317e-05 4.1567104e-05 1.0724436e-05 -11.908083 0 688647 -11.908083 -11.908083 1.4263265e-08 -6.317105e-08 1.2784882e-08 9.3175963e-08 -11.908083 0 Loop time of 1.45833 on 1 procs for 707 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9080718245 -11.9080827867 -11.9080827867 Force two-norm initial, final = 0.0153914 1.64627e-08 Force max component initial, final = 0.0129874 3.05075e-09 Final line search alpha, max atom move = 0.5 1.52537e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061187 | 0.061187 | 0.061187 | 0.0 | 4.20 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1525 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688647 -11.908211 -11.908211 -1.7231283 0.043762275 -1.4970273 -3.7161198 -11.908211 0 688700 -11.908211 -11.908211 -0.013355038 0.11270693 -0.1315735 -0.021198541 -11.908211 0 688800 -11.908211 -11.908211 -0.00097677767 -0.00044139009 -0.00070761618 -0.0017813267 -11.908211 0 688900 -11.908211 -11.908211 -1.1485586e-05 1.0539518e-05 -3.7667878e-05 -7.3283994e-06 -11.908211 0 689000 -11.908211 -11.908211 -1.4483027e-07 4.2000422e-06 -5.8606565e-06 1.2261235e-06 -11.908211 0 689002 -11.908211 -11.908211 4.7334569e-09 -3.3558168e-07 4.3342933e-07 -8.3647287e-08 -11.908211 0 Loop time of 1.0111 on 1 procs for 355 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082112897 -11.9082114441 -11.9082114441 Force two-norm initial, final = 0.00189665 9.77187e-10 Force max component initial, final = 0.00166905 1.94668e-10 Final line search alpha, max atom move = 0.5 9.73342e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83853 | 0.83853 | 0.83853 | 0.0 | 82.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 3.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.04 Other | | 0.1383 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689002 -11.909378 -11.909378 -13.260236 9.0917033 -13.681472 -35.190941 -11.909378 0 689100 -11.909395 -11.909395 -0.047523945 -0.26480485 -0.036183987 0.158417 -11.909395 0 689200 -11.909395 -11.909395 0.01160458 -0.044855387 0.031332773 0.048336355 -11.909395 0 689300 -11.909395 -11.909395 0.02370224 0.0021826004 0.040453071 0.02847105 -11.909395 0 689400 -11.909395 -11.909395 0.00030366225 0.00050985252 0.00022702742 0.00017410683 -11.909395 0 689500 -11.909395 -11.909395 6.404854e-07 2.98676e-07 7.6405065e-07 8.5872956e-07 -11.909395 0 689600 -11.909395 -11.909395 2.5130093e-08 -2.8460195e-08 8.315243e-08 2.0698045e-08 -11.909395 0 689640 -11.909395 -11.909395 4.5068869e-10 6.9834604e-10 9.0676469e-10 -2.5304466e-10 -11.909395 0 Loop time of 1.7073 on 1 procs for 638 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 = -11.9093784155 -11.9093946928 -11.9093946928 Force two-norm initial, final = 0.0185668 6.32164e-13 Force max component initial, final = 0.0158055 4.07236e-13 Final line search alpha, max atom move = 1 4.07236e-13 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041831 | 0.041831 | 0.041831 | 0.0 | 2.45 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.2121 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 689640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689640 -11.911541 -11.911541 -25.270834 17.047669 -26.485327 -66.374844 -11.911541 0 689700 -11.911597 -11.911597 -2.3082133 0.14830759 -5.9491914 -1.1237562 -11.911597 0 689800 -11.911598 -11.911598 0.19378252 -0.021597346 0.23834921 0.3645957 -11.911598 0 689900 -11.911598 -11.911598 0.018271585 0.20881403 -0.035607392 -0.11839189 -11.911598 0 690000 -11.911598 -11.911598 0.00085671298 0.0010799952 0.00098743049 0.00050271331 -11.911598 0 690100 -11.911598 -11.911598 -2.2217495e-05 -2.4065003e-05 -2.2870088e-05 -1.9717395e-05 -11.911598 0 690200 -11.911598 -11.911598 1.3827142e-06 1.7370662e-06 1.5601456e-06 8.5093082e-07 -11.911598 0 690220 -11.911598 -11.911598 3.464792e-06 4.5324226e-06 3.006332e-06 2.8556213e-06 -11.911598 0 Loop time of 1.90839 on 1 procs for 580 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9115411454 -11.9115982649 -11.9115982649 Force two-norm initial, final = 0.0350305 2.76518e-09 Force max component initial, final = 0.0298092 2.03517e-09 Final line search alpha, max atom move = 1 2.03517e-09 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 81.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 5.27 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.245 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 690220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690220 -11.9146 -11.9146 -33.593061 26.781048 -37.816053 -89.744177 -11.9146 0 690300 -11.91471 -11.91471 0.2479474 0.34293168 -0.028564935 0.42947545 -11.91471 0 690400 -11.914711 -11.914711 0.13821692 0.18457175 0.14640754 0.083671454 -11.914711 0 690500 -11.914711 -11.914711 0.0013929605 0.0013043983 0.002043552 0.00083093111 -11.914711 0 690600 -11.914711 -11.914711 7.3100865e-07 2.1715032e-06 -1.3218409e-07 1.5370686e-07 -11.914711 0 690700 -11.914711 -11.914711 -2.4973334e-07 -6.9481501e-07 -7.7931423e-08 2.3546413e-08 -11.914711 0 690764 -11.914711 -11.914711 -7.048402e-10 1.0392435e-09 -9.3802214e-10 -2.2157419e-09 -11.914711 0 Loop time of 1.15538 on 1 procs for 544 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 = -11.9145999826 -11.9147107502 -11.9147107502 Force two-norm initial, final = 0.0482308 1.2127e-12 Force max component initial, final = 0.0402992 9.95003e-13 Final line search alpha, max atom move = 1 9.95003e-13 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97048 | 0.97048 | 0.97048 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035574 | 0.035574 | 0.035574 | 0.0 | 3.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.1485 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 690764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690764 -11.918345 -11.918345 -40.992713 34.770429 -49.378063 -108.37051 -11.918345 0 690800 -11.918499 -11.918499 -1.39991 4.0763803 -0.14977091 -8.1263394 -11.918499 0 690900 -11.918509 -11.918509 -0.44183829 -1.2136213 -1.8452736 1.7333801 -11.918509 0 691000 -11.918509 -11.918509 0.73629238 1.0832083 0.96586698 0.15980185 -11.918509 0 691100 -11.918509 -11.918509 -0.04476066 -0.046728541 -0.18580769 0.098254253 -11.918509 0 691200 -11.918509 -11.918509 0.022301557 0.047531891 0.029327607 -0.0099548272 -11.918509 0 691300 -11.918509 -11.918509 0.0037189979 0.00073032811 -8.1737183e-05 0.010508403 -11.918509 0 691400 -11.918509 -11.918509 0.0041771354 0.0042512352 0.013450668 -0.0051704972 -11.918509 0 691500 -11.918509 -11.918509 -0.00098343758 0.00083733141 -0.0063308774 0.0025432332 -11.918509 0 691600 -11.918509 -11.918509 8.5553195e-05 0.00012362358 0.00013207778 9.5822437e-07 -11.918509 0 691645 -11.918509 -11.918509 -7.739152e-06 -3.713332e-06 -1.0404875e-05 -9.0992491e-06 -11.918509 0 Loop time of 1.95935 on 1 procs for 881 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9183446258 -11.9185092013 -11.9185092013 Force two-norm initial, final = 0.0591442 7.84258e-09 Force max component initial, final = 0.0486548 4.67078e-09 Final line search alpha, max atom move = 1 4.67078e-09 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6495 | 1.6495 | 1.6495 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07726 | 0.07726 | 0.07726 | 0.0 | 3.94 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.2314 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691645 -11.922419 -11.922419 -45.491119 43.572353 -60.228695 -119.81701 -11.922419 0 691700 -11.922609 -11.922609 0.60306426 -0.13625216 -1.9826828 3.9281277 -11.922609 0 691800 -11.922614 -11.922614 0.025709898 -0.012914517 -0.13360023 0.22364444 -11.922614 0 691900 -11.922614 -11.922614 0.0039329169 0.0084362997 -0.070181445 0.073543896 -11.922614 0 692000 -11.922614 -11.922614 -6.1586083e-06 -0.0001859877 -0.0002483846 0.00041589648 -11.922614 0 Loop time of 0.708853 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9224192379 -11.9226142626 -11.9226142626 Force two-norm initial, final = 0.0668182 9.09624e-07 Force max component initial, final = 0.0537826 2.07657e-07 Final line search alpha, max atom move = 0.5 1.03829e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62489 | 0.62489 | 0.62489 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 2.95 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.05 Other | | 0.0626 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 692000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692000 -11.926222 -11.926222 -40.445494 53.95032 -69.418447 -105.86835 -11.926222 0 692100 -11.926385 -11.926385 0.45591248 -0.8023142 3.3202467 -1.150195 -11.926385 0 692200 -11.926386 -11.926386 -0.10460058 -0.20426075 -0.23489149 0.12535049 -11.926386 0 692300 -11.926386 -11.926386 -0.040683268 -0.088415521 -0.10362901 0.069994725 -11.926386 0 692400 -11.926386 -11.926386 -0.0060075943 -0.01574088 0.0018743367 -0.00415624 -11.926386 0 692500 -11.926386 -11.926386 -0.00076699505 2.0126239e-05 0.0016486882 -0.0039697996 -11.926386 0 692600 -11.926386 -11.926386 -0.00010150729 -0.00051364849 -0.00014828514 0.00035741175 -11.926386 0 692700 -11.926386 -11.926386 -5.8507209e-06 -1.5912654e-05 1.4412491e-05 -1.6052e-05 -11.926386 0 692706 -11.926386 -11.926386 5.0217088e-08 3.2973002e-06 -1.731502e-07 -2.9734987e-06 -11.926386 0 Loop time of 1.33127 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.926221763 -11.9263858729 -11.9263858729 Force two-norm initial, final = 0.0648202 3.90102e-09 Force max component initial, final = 0.0475105 1.47911e-09 Final line search alpha, max atom move = 0.5 7.39554e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.118 | 1.118 | 1.118 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042691 | 0.042691 | 0.042691 | 0.0 | 3.21 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1696 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 692706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692706 -11.928819 -11.928819 -26.746091 65.517777 -74.887042 -70.869009 -11.928819 0 692800 -11.928898 -11.928898 0.86430643 0.014828103 1.4219459 1.1561453 -11.928898 0 692900 -11.928898 -11.928898 0.05222034 -0.022381027 0.093698527 0.08534352 -11.928898 0 693000 -11.928898 -11.928898 0.0020761105 0.0011662767 0.0018956945 0.0031663603 -11.928898 0 693076 -11.928898 -11.928898 -7.8456282e-06 -6.346554e-05 4.7765404e-05 -7.8367486e-06 -11.928898 0 Loop time of 0.741359 on 1 procs for 370 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9288190579 -11.9288977833 -11.9288977833 Force two-norm initial, final = 0.0563942 2.19723e-07 Force max component initial, final = 0.0336003 4.66855e-08 Final line search alpha, max atom move = 0.5 2.33427e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62017 | 0.62017 | 0.62017 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052077 | 0.052077 | 0.052077 | 0.0 | 7.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.06864 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693076 -11.929067 -11.929067 -1.8341043 74.602337 -75.198463 -4.9061872 -11.929067 0 693100 -11.929076 -11.929076 -0.0057878569 0.076698819 0.062688573 -0.15675096 -11.929076 0 693200 -11.929076 -11.929076 -0.0011564636 -0.00092728032 -0.0011799937 -0.0013621167 -11.929076 0 693300 -11.929076 -11.929076 -4.7917698e-07 -1.5318295e-07 -1.5791691e-06 2.9482108e-07 -11.929076 0 693400 -11.929076 -11.929076 1.7578011e-09 -1.2164726e-10 3.9865549e-10 4.996395e-09 -11.929076 0 693433 -11.929076 -11.929076 -2.8672105e-11 -2.1955187e-10 -1.2334719e-10 2.5688274e-10 -11.929076 0 Loop time of 0.563492 on 1 procs for 357 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9290666697 -11.9290762138 -11.9290762138 Force two-norm initial, final = 0.0475807 1.92341e-12 Force max component initial, final = 0.0337357 4.4654e-13 Final line search alpha, max atom move = 0.5 2.2327e-13 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4778 | 0.4778 | 0.4778 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.07 Other | | 0.06288 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693433 -11.925996 -11.925996 33.479421 79.103313 -68.723019 90.05797 -11.925996 0 693500 -11.92611 -11.92611 -2.1991188 -1.5787386 -2.4066627 -2.6119551 -11.92611 0 693600 -11.92611 -11.92611 0.021687917 0.020560318 0.019330665 0.025172767 -11.92611 0 693700 -11.92611 -11.92611 0.0040311728 0.0043854636 0.005790953 0.0019171017 -11.92611 0 693750 -11.92611 -11.92611 -0.00091231979 -0.0010490868 -0.00097104403 -0.00071682857 -11.92611 0 Loop time of 0.756045 on 1 procs for 317 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 = -11.9259964163 -11.926110448 -11.926110448 Force two-norm initial, final = 0.0642598 7.18714e-07 Force max component initial, final = 0.0404017 4.70609e-07 Final line search alpha, max atom move = 1 4.70609e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61566 | 0.61566 | 0.61566 | 0.0 | 81.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 5.96 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.04 Other | | 0.09495 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 693750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693750 -11.919448 -11.919448 72.803513 76.541551 -55.883891 197.75288 -11.919448 0 693800 -11.919919 -11.919919 -1.2349049 -0.25443206 -3.0265172 -0.42376542 -11.919919 0 693900 -11.919933 -11.919933 -0.1663313 -0.077375729 0.039772977 -0.46139114 -11.919933 0 694000 -11.919933 -11.919933 -0.003266385 -0.0092920693 -0.0069263933 0.0064193077 -11.919933 0 694100 -11.919933 -11.919933 0.00093763058 0.00069880231 0.0002538884 0.001860201 -11.919933 0 694200 -11.919933 -11.919933 1.9707062e-05 3.0172156e-05 -1.0927973e-05 3.9877002e-05 -11.919933 0 694300 -11.919933 -11.919933 8.7429638e-07 -3.0142239e-07 3.2885472e-06 -3.6423571e-07 -11.919933 0 694400 -11.919933 -11.919933 -5.774516e-09 -7.5206703e-09 -3.4139173e-09 -6.3889603e-09 -11.919933 0 694452 -11.919933 -11.919933 2.9160049e-09 4.682503e-09 9.9575894e-10 3.0697527e-09 -11.919933 0 Loop time of 1.71771 on 1 procs for 702 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9194475601 -11.9199332498 -11.9199332498 Force two-norm initial, final = 0.105127 3.40385e-12 Force max component initial, final = 0.088729 2.10144e-12 Final line search alpha, max atom move = 1 2.10144e-12 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 85.05 Neigh | 0.013783 | 0.013783 | 0.013783 | 0.0 | 0.80 Comm | 0.057657 | 0.057657 | 0.057657 | 0.0 | 3.36 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.04 Other | | 0.1844 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 Neighbor list builds = 10 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 : 694452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694452 -11.910313 -11.910313 104.8648 63.698737 -41.181803 292.07748 -11.910313 0 694500 -11.911276 -11.911276 -3.8218788 -2.8962982 -2.1171291 -6.452209 -11.911276 0 694600 -11.911302 -11.911302 0.18598589 1.4668004 -1.3145884 0.40574569 -11.911302 0 694700 -11.911303 -11.911303 -0.25045461 0.0072472731 -0.71066839 -0.04794271 -11.911303 0 694800 -11.911303 -11.911303 -0.066659641 -0.18667092 -0.11379613 0.10048813 -11.911303 0 694900 -11.911303 -11.911303 0.018821129 0.0029369486 0.026137008 0.027389431 -11.911303 0 695000 -11.911303 -11.911303 0.010423445 0.017344739 0.013362377 0.00056321974 -11.911303 0 695030 -11.911303 -11.911303 -0.0057871035 -0.0012769972 -0.0079694037 -0.0081149097 -11.911303 0 Loop time of 1.32598 on 1 procs for 578 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9103133894 -11.9113032291 -11.9113032291 Force two-norm initial, final = 0.145847 5.33856e-06 Force max component initial, final = 0.131094 3.64176e-06 Final line search alpha, max atom move = 1 3.64176e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 85.80 Neigh | 0.012358 | 0.012358 | 0.012358 | 0.0 | 0.93 Comm | 0.049284 | 0.049284 | 0.049284 | 0.0 | 3.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.04 Other | | 0.1259 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 11 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 : 695030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695030 -11.900008 -11.900008 124.08368 46.269124 -27.258329 353.24024 -11.900008 0 695100 -11.901355 -11.901355 1.5274037 -3.9022428 9.0354631 -0.55100933 -11.901355 0 695200 -11.901372 -11.901372 -0.5463685 -0.5890223 -0.012835095 -1.0372481 -11.901372 0 695300 -11.901372 -11.901372 0.037190272 0.053102232 0.44948991 -0.39102133 -11.901372 0 695400 -11.901372 -11.901372 -0.046845624 -0.026690001 -0.15145184 0.037604968 -11.901372 0 695500 -11.901372 -11.901372 -0.0047384257 -0.0040583378 -0.012899596 0.0027426566 -11.901372 0 695600 -11.901372 -11.901372 0.00039334344 0.00058484242 0.00036456248 0.00023062543 -11.901372 0 695700 -11.901372 -11.901372 -0.00035924604 -0.00037648462 -0.00035644034 -0.00034481316 -11.901372 0 695800 -11.901372 -11.901372 -1.1223061e-06 9.8992303e-06 -1.0924931e-05 -2.3412175e-06 -11.901372 0 695900 -11.901372 -11.901372 1.8342871e-07 4.3937534e-08 1.3765165e-07 3.6869694e-07 -11.901372 0 696000 -11.901372 -11.901372 -5.5259301e-08 -5.001583e-08 -1.7942614e-07 6.3664069e-08 -11.901372 0 696065 -11.901372 -11.901372 -6.2979918e-09 -2.2054487e-08 -1.0510531e-08 1.3671043e-08 -11.901372 0 Loop time of 3.20737 on 1 procs for 1035 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9000075176 -11.9013717932 -11.9013717932 Force two-norm initial, final = 0.172913 1.93521e-11 Force max component initial, final = 0.158622 9.91015e-12 Final line search alpha, max atom move = 1 9.91015e-12 Iterations, force evaluations = 1035 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7127 | 2.7127 | 2.7127 | 0.0 | 84.58 Neigh | 0.0082266 | 0.0082266 | 0.0082266 | 0.0 | 0.26 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 3.52 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.04 Other | | 0.3722 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 7 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 : 696065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696065 -11.889677 -11.889677 131.11383 29.936362 -16.290384 379.69552 -11.889677 0 696100 -11.891122 -11.891122 -4.4486205 -4.1631697 -4.5208711 -4.6618205 -11.891122 0 696200 -11.891187 -11.891187 0.21054325 0.017989227 0.31627283 0.29736771 -11.891187 0 696300 -11.891188 -11.891188 0.029995208 0.12327832 -0.051485604 0.018192909 -11.891188 0 696400 -11.891188 -11.891188 0.00090091341 0.00046416451 0.0019357801 0.00030279558 -11.891188 0 696500 -11.891188 -11.891188 -9.9688662e-05 -0.000190463 -3.943452e-05 -6.9168465e-05 -11.891188 0 696565 -11.891188 -11.891188 3.5600045e-05 -2.7919908e-05 8.4857678e-05 4.9862366e-05 -11.891188 0 Loop time of 1.51998 on 1 procs for 500 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8896772587 -11.8911876593 -11.8911876593 Force two-norm initial, final = 0.184229 4.62328e-08 Force max component initial, final = 0.170601 3.81508e-08 Final line search alpha, max atom move = 1 3.81508e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 76.32 Neigh | 0.049036 | 0.049036 | 0.049036 | 0.0 | 3.23 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 6.64 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.04 Other | | 0.2091 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 11 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 : 696565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696565 -11.880032 -11.880032 124.38377 10.605404 -9.3175372 371.86345 -11.880032 0 696600 -11.881385 -11.881385 5.4232456 9.2875208 8.0470844 -1.0648683 -11.881385 0 696700 -11.881459 -11.881459 -0.079402501 0.047326624 -0.029667473 -0.25586665 -11.881459 0 696800 -11.881459 -11.881459 0.17659975 0.22300695 0.22671145 0.080080839 -11.881459 0 696900 -11.881459 -11.881459 0.051834483 0.064696676 0.065967247 0.024839528 -11.881459 0 697000 -11.881459 -11.881459 0.0026577368 0.0036099029 0.0035401321 0.00082317528 -11.881459 0 697100 -11.881459 -11.881459 0.00084630641 0.0030914809 0.0045709698 -0.0051235315 -11.881459 0 697200 -11.881459 -11.881459 0.00021018096 0.00046729987 0.00071083481 -0.00054759181 -11.881459 0 697300 -11.881459 -11.881459 0.00011412117 0.00011824435 9.1264832e-05 0.00013285433 -11.881459 0 697400 -11.881459 -11.881459 1.8531916e-05 2.8048074e-05 3.3360594e-05 -5.8129206e-06 -11.881459 0 697500 -11.881459 -11.881459 1.2175168e-06 1.3512366e-06 1.5523915e-06 7.4892242e-07 -11.881459 0 697600 -11.881459 -11.881459 1.006455e-07 4.2888949e-07 1.2943318e-07 -2.5638617e-07 -11.881459 0 697627 -11.881459 -11.881459 -9.1387892e-08 -9.3252625e-08 -6.4644841e-08 -1.1626621e-07 -11.881459 0 Loop time of 3.51955 on 1 procs for 1062 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8800319844 -11.8814592649 -11.8814592649 Force two-norm initial, final = 0.179754 7.59679e-11 Force max component initial, final = 0.167188 5.22694e-11 Final line search alpha, max atom move = 1 5.22694e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9436 | 2.9436 | 2.9436 | 0.0 | 83.64 Neigh | 0.01445 | 0.01445 | 0.01445 | 0.0 | 0.41 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 4.11 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.04 Other | | 0.4151 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 10 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 : 697627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697627 -11.871343 -11.871343 114.6792 0.11646759 -4.7471229 348.66825 -11.871343 0 697700 -11.872576 -11.872576 -1.0507159 -8.4117888 10.950713 -5.6910721 -11.872576 0 697800 -11.872582 -11.872582 0.27376462 0.27867454 -0.2320748 0.77469412 -11.872582 0 697900 -11.872582 -11.872582 0.052382712 -0.33317312 0.51733241 -0.027011153 -11.872582 0 698000 -11.872582 -11.872582 -0.025968448 0.10698547 -0.1111311 -0.073759709 -11.872582 0 698100 -11.872582 -11.872582 0.00038437046 0.0014961362 -0.001102458 0.00075943317 -11.872582 0 698200 -11.872582 -11.872582 0.00011100158 9.1758001e-05 1.8833857e-05 0.00022241288 -11.872582 0 698265 -11.872582 -11.872582 -1.3400194e-06 -2.5009829e-06 -1.9126603e-06 3.9358514e-07 -11.872582 0 Loop time of 2.40949 on 1 procs for 638 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8713434804 -11.8725824145 -11.8725824145 Force two-norm initial, final = 0.168156 1.66244e-09 Force max component initial, final = 0.156859 1.12595e-09 Final line search alpha, max atom move = 1 1.12595e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0614 | 2.0614 | 2.0614 | 0.0 | 85.55 Neigh | 0.041544 | 0.041544 | 0.041544 | 0.0 | 1.72 Comm | 0.072296 | 0.072296 | 0.072296 | 0.0 | 3.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.2332 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 698265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698265 -11.863733 -11.863733 102.74581 -5.7081639 -1.843373 315.78897 -11.863733 0 698300 -11.864694 -11.864694 21.560488 5.9282048 29.068917 29.684343 -11.864694 0 698400 -11.864745 -11.864745 -0.12469301 -0.15643272 -0.22537069 0.007724376 -11.864745 0 698500 -11.864745 -11.864745 -0.19898488 -0.077381335 -0.35638449 -0.16318882 -11.864745 0 698600 -11.864745 -11.864745 0.01191214 0.026765108 -0.010725291 0.019696604 -11.864745 0 698694 -11.864745 -11.864745 -0.0031411837 -0.0023337159 -0.0068741626 -0.00021567253 -11.864745 0 Loop time of 1.16459 on 1 procs for 429 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8637334159 -11.8647447645 -11.8647447645 Force two-norm initial, final = 0.152029 3.93341e-06 Force max component initial, final = 0.142155 3.09605e-06 Final line search alpha, max atom move = 1 3.09605e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93628 | 0.93628 | 0.93628 | 0.0 | 80.40 Neigh | 0.017093 | 0.017093 | 0.017093 | 0.0 | 1.47 Comm | 0.063766 | 0.063766 | 0.063766 | 0.0 | 5.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.1468 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 698694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698694 -11.864747 -11.864747 -0.028445989 -0.0083291839 0.00234251 -0.079351292 -11.864747 0 698700 -11.864747 -11.864747 -0.0022803253 -0.010000877 -0.011543536 0.014703437 -11.864747 0 698713 -11.864747 -11.864747 -0.001336045 -0.0011005834 -0.0012338197 -0.001673732 -11.864747 0 Loop time of 0.0373912 on 1 procs for 19 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8647469328 -11.8647469329 -11.8647469329 Force two-norm initial, final = 3.8553e-05 2.21083e-06 Force max component initial, final = 3.57412e-05 7.53877e-07 Final line search alpha, max atom move = 0.5 3.76939e-07 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031251 | 0.031251 | 0.031251 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001462 | 0.001462 | 0.001462 | 0.0 | 3.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.05 Other | | 0.004629 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 698713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698713 -11.857218 -11.857218 88.922939 -9.8426666 -0.52148408 277.13297 -11.857218 0 698800 -11.857995 -11.857995 -0.085707473 0.53360227 1.4121796 -2.2029043 -11.857995 0 698900 -11.857996 -11.857996 -0.042637361 -0.12719152 -0.015401227 0.014680667 -11.857996 0 699000 -11.857996 -11.857996 -0.013681067 -0.019643571 -0.020095358 -0.0013042716 -11.857996 0 699100 -11.857996 -11.857996 0.003166921 -0.01086199 0.014635292 0.0057274609 -11.857996 0 699200 -11.857996 -11.857996 0.0042611674 -0.003408178 0.010930815 0.0052608656 -11.857996 0 699300 -11.857996 -11.857996 0.00066705969 -0.00058382979 0.0011306322 0.0014543767 -11.857996 0 699400 -11.857996 -11.857996 5.4886376e-05 -0.0001909975 0.00014612063 0.00020953599 -11.857996 0 699419 -11.857996 -11.857996 3.1404496e-08 4.0108266e-06 8.8828893e-07 -4.804902e-06 -11.857996 0 Loop time of 2.16402 on 1 procs for 706 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8572179432 -11.8579959403 -11.8579959403 Force two-norm initial, final = 0.133271 2.77373e-08 Force max component initial, final = 0.124825 5.08663e-09 Final line search alpha, max atom move = 0.5 2.54331e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8243 | 1.8243 | 1.8243 | 0.0 | 84.30 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 0.93 Comm | 0.082402 | 0.082402 | 0.082402 | 0.0 | 3.81 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.04 Other | | 0.2361 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67962 ave 67962 max 67962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67962 Ave neighs/atom = 585.879 Neighbor list builds = 7 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 : 699419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699419 -11.851736 -11.851736 74.57421 -12.666933 0.8604209 235.52914 -11.851736 0 699500 -11.852304 -11.852304 -0.36770972 -0.72658393 -0.038517874 -0.33802737 -11.852304 0 699600 -11.852305 -11.852305 -0.0023042649 -0.0054867822 -0.0043728952 0.0029468828 -11.852305 0 699700 -11.852305 -11.852305 -0.0005514353 -0.001436204 0.00055876171 -0.0007768636 -11.852305 0 699774 -11.852305 -11.852305 1.0871268e-07 2.3818775e-06 -1.4333468e-06 -6.2239261e-07 -11.852305 0 Loop time of 0.525527 on 1 procs for 355 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8517355934 -11.8523045875 -11.8523045875 Force two-norm initial, final = 0.113269 1.023e-08 Force max component initial, final = 0.106141 1.97661e-09 Final line search alpha, max atom move = 0.5 9.88306e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Other | | 0.06283 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 699774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699774 -11.847226 -11.847226 61.007261 -12.725107 0.64374432 195.10315 -11.847226 0 699800 -11.847586 -11.847586 -7.906709 -19.792407 18.010981 -21.938701 -11.847586 0 699900 -11.847621 -11.847621 0.9494557 0.61966397 1.4673126 0.76139053 -11.847621 0 700000 -11.847621 -11.847621 0.22963907 0.065454161 0.39996228 0.22350078 -11.847621 0 700100 -11.847621 -11.847621 -0.070876525 -0.074384824 -0.062069764 -0.076174987 -11.847621 0 700200 -11.847621 -11.847621 3.4399576e-05 0.00029510796 0.00079569211 -0.00098760134 -11.847621 0 700300 -11.847621 -11.847621 4.0671224e-06 4.2036141e-05 0.00010890459 -0.00013873936 -11.847621 0 700400 -11.847621 -11.847621 1.0109608e-06 2.398562e-06 3.6491384e-06 -3.0148179e-06 -11.847621 0 700480 -11.847621 -11.847621 7.268293e-10 -6.6871566e-08 9.8047178e-08 -2.8995124e-08 -11.847621 0 Loop time of 1.88967 on 1 procs for 706 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8472261436 -11.8476208034 -11.8476208034 Force two-norm initial, final = 0.0938022 7.5152e-10 Force max component initial, final = 0.0879626 2.21912e-10 Final line search alpha, max atom move = 0.5 1.10956e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5772 | 1.5772 | 1.5772 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062939 | 0.062939 | 0.062939 | 0.0 | 3.33 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.2485 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 700480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700480 -11.843641 -11.843641 47.260329 -13.508954 0.11387846 155.17606 -11.843641 0 700500 -11.843871 -11.843871 -1.9264258 -2.5276649 -8.7634294 5.5118169 -11.843871 0 700600 -11.843895 -11.843895 0.49308645 0.92102326 0.19052311 0.36771298 -11.843895 0 700700 -11.843895 -11.843895 -0.097197536 -0.025293182 -0.22667994 -0.039619487 -11.843895 0 700800 -11.843895 -11.843895 -0.0037919558 -0.0059591453 -0.0042199421 -0.0011967799 -11.843895 0 700842 -11.843895 -11.843895 7.8366588e-08 6.1033554e-05 4.9290668e-06 -6.5727521e-05 -11.843895 0 Loop time of 0.916357 on 1 procs for 362 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8436408677 -11.8438946648 -11.8438946648 Force two-norm initial, final = 0.0746875 1.5642e-07 Force max component initial, final = 0.069988 3.08909e-08 Final line search alpha, max atom move = 0.5 1.54454e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74808 | 0.74808 | 0.74808 | 0.0 | 81.64 Neigh | 0.01839 | 0.01839 | 0.01839 | 0.0 | 2.01 Comm | 0.069057 | 0.069057 | 0.069057 | 0.0 | 7.54 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.04 Other | | 0.08027 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 7 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 : 700842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700842 -11.840922 -11.840922 36.402207 -9.3882099 0.54136577 118.05347 -11.840922 0 700900 -11.841069 -11.841069 1.175367 3.7625164 5.4543107 -5.690726 -11.841069 0 701000 -11.84107 -11.84107 0.058100779 0.12180999 0.12115652 -0.068664175 -11.84107 0 701100 -11.84107 -11.84107 -0.024738189 -0.037785868 -0.038296412 0.0018677128 -11.84107 0 701200 -11.84107 -11.84107 -2.6504697e-06 -0.00010859097 -0.00010372079 0.00020436035 -11.84107 0 701300 -11.84107 -11.84107 -0.00026952029 -0.00013145596 -0.00022806539 -0.00044903951 -11.84107 0 701400 -11.84107 -11.84107 -1.9016989e-05 -6.5142147e-05 -9.5572528e-06 1.7648434e-05 -11.84107 0 701443 -11.84107 -11.84107 -8.4992243e-08 5.3654465e-06 -2.0265853e-06 -3.593838e-06 -11.84107 0 Loop time of 1.41299 on 1 procs for 601 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8409220001 -11.8410704455 -11.8410704455 Force two-norm initial, final = 0.0567394 4.0604e-09 Force max component initial, final = 0.0532611 2.42131e-09 Final line search alpha, max atom move = 1 2.42131e-09 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053753 | 0.053753 | 0.053753 | 0.0 | 3.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.1512 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701443 -11.839034 -11.839034 24.250878 -7.7758168 0.62727327 79.901178 -11.839034 0 701500 -11.839103 -11.839103 -0.25698058 -1.5523253 0.11513944 0.66624412 -11.839103 0 701600 -11.839105 -11.839105 1.5627491 1.5694598 1.9272722 1.1915152 -11.839105 0 701700 -11.839105 -11.839105 0.27443926 0.25370536 0.30020017 0.26941225 -11.839105 0 701800 -11.839105 -11.839105 0.047106728 0.0661274 0.074088734 0.0011040499 -11.839105 0 701900 -11.839105 -11.839105 -0.00026077782 -0.00011734905 -0.00010251939 -0.00056246503 -11.839105 0 702000 -11.839105 -11.839105 -1.4323859e-05 -2.5767644e-05 -2.6628134e-05 9.4241999e-06 -11.839105 0 702100 -11.839105 -11.839105 3.2119142e-07 1.2527907e-07 2.2161892e-07 6.1667627e-07 -11.839105 0 702200 -11.839105 -11.839105 2.6168375e-09 1.8348421e-09 3.6369939e-09 2.3786765e-09 -11.839105 0 702300 -11.839105 -11.839105 -1.7734037e-09 -1.3258974e-09 -4.0674027e-09 7.3088999e-11 -11.839105 0 702305 -11.839105 -11.839105 -1.037845e-10 -3.9858644e-11 -7.8319195e-11 -1.9317565e-10 -11.839105 0 Loop time of 1.73853 on 1 procs for 862 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8390336726 -11.8391051914 -11.8391051914 Force two-norm initial, final = 0.0385322 1.9439e-13 Force max component initial, final = 0.036057 8.71748e-14 Final line search alpha, max atom move = 1 8.71748e-14 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 2.98 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.05 Other | | 0.2025 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702305 -11.837954 -11.837954 13.677502 -4.9773814 0.18991728 45.81997 -11.837954 0 702400 -11.837977 -11.837977 0.10824639 0.012252738 0.25588967 0.056596744 -11.837977 0 702500 -11.837977 -11.837977 0.024447822 0.022796308 -0.0093856997 0.059932859 -11.837977 0 702600 -11.837977 -11.837977 0.014517335 0.018276399 0.02786673 -0.002591124 -11.837977 0 702700 -11.837977 -11.837977 -0.00053859115 -0.00051271482 -0.00050984849 -0.00059321014 -11.837977 0 702800 -11.837977 -11.837977 4.866768e-06 2.6378917e-07 1.5063258e-05 -7.2674364e-07 -11.837977 0 702900 -11.837977 -11.837977 2.2299311e-07 2.1432357e-07 1.2656419e-07 3.2809157e-07 -11.837977 0 703000 -11.837977 -11.837977 5.4709245e-09 3.1432219e-09 2.4879198e-09 1.0781632e-08 -11.837977 0 703024 -11.837977 -11.837977 -7.3826923e-10 -2.7684234e-10 -1.2180714e-09 -7.1989398e-10 -11.837977 0 Loop time of 1.4765 on 1 procs for 719 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 = -11.8379536195 -11.83797734 -11.83797734 Force two-norm initial, final = 0.0221071 6.80141e-13 Force max component initial, final = 0.0206806 5.49818e-13 Final line search alpha, max atom move = 1 5.49818e-13 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2876 | 1.2876 | 1.2876 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053377 | 0.053377 | 0.053377 | 0.0 | 3.62 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.1345 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703024 -11.837655 -11.837655 4.8625703 0.68649054 0.20043559 13.700785 -11.837655 0 703100 -11.837657 -11.837657 0.29925683 0.38175582 0.33575174 0.18026293 -11.837657 0 703200 -11.837657 -11.837657 0.013047129 0.0022592515 0.0047712748 0.032110862 -11.837657 0 703300 -11.837657 -11.837657 0.00033098137 0.0010071502 0.0012379933 -0.0012521994 -11.837657 0 703400 -11.837657 -11.837657 -7.6907785e-05 -4.1825416e-05 -0.00011629381 -7.2604131e-05 -11.837657 0 703500 -11.837657 -11.837657 -9.0318858e-08 1.2473901e-07 -2.5272655e-07 -1.4296903e-07 -11.837657 0 703600 -11.837657 -11.837657 -3.5791866e-09 -8.2644762e-10 -4.8320064e-09 -5.0791059e-09 -11.837657 0 703643 -11.837657 -11.837657 1.922661e-10 2.2707692e-10 -2.4339098e-10 5.9311234e-10 -11.837657 0 Loop time of 1.25534 on 1 procs for 619 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8376551418 -11.8376571605 -11.8376571605 Force two-norm initial, final = 0.0065456 4.03498e-13 Force max component initial, final = 0.00618438 2.67725e-13 Final line search alpha, max atom move = 1 2.67725e-13 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 4.11 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.1226 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703643 -11.838137 -11.838137 -7.2885109 0.80362796 -2.1157681 -20.553393 -11.838137 0 703700 -11.838142 -11.838142 0.080852528 0.59621111 -0.015736306 -0.33791722 -11.838142 0 703800 -11.838142 -11.838142 0.019604157 0.033629671 -0.11018293 0.13536573 -11.838142 0 703900 -11.838142 -11.838142 0.013286391 -0.03937638 -0.029453808 0.10868936 -11.838142 0 704000 -11.838142 -11.838142 0.08565062 0.0015124659 0.094060553 0.16137884 -11.838142 0 704100 -11.838142 -11.838142 -4.1742451e-05 -0.00015061571 -3.9621786e-05 6.5010143e-05 -11.838142 0 704200 -11.838142 -11.838142 -3.0262822e-05 -4.7429046e-06 -8.0794968e-06 -7.7966066e-05 -11.838142 0 704287 -11.838142 -11.838142 2.4145955e-08 2.8119505e-08 2.2340539e-08 2.1977821e-08 -11.838142 0 Loop time of 1.91518 on 1 procs for 644 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8381370686 -11.8381417015 -11.8381417015 Force two-norm initial, final = 0.00986072 2.20355e-11 Force max component initial, final = 0.00927786 1.26926e-11 Final line search alpha, max atom move = 1 1.26926e-11 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 80.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078215 | 0.078215 | 0.078215 | 0.0 | 4.08 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0095606 | 0.0095606 | 0.0095606 | 0.0 | 0.50 Other | | 0.2876 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704287 -11.839406 -11.839406 -15.604622 5.0012585 -0.87448777 -50.940637 -11.839406 0 704300 -11.83943 -11.83943 0.26898842 -11.534715 3.2118798 9.1298005 -11.83943 0 704400 -11.839436 -11.839436 -0.18410043 -0.073855027 -0.21967765 -0.25876862 -11.839436 0 704500 -11.839436 -11.839436 -0.0067031385 -0.019393552 0.0034841897 -0.0042000532 -11.839436 0 704600 -11.839436 -11.839436 -0.00034004407 -0.00032871993 -0.00090516338 0.0002137511 -11.839436 0 704700 -11.839436 -11.839436 -3.1044848e-06 -5.3007535e-06 -4.0571347e-06 4.4433826e-08 -11.839436 0 704800 -11.839436 -11.839436 2.8635318e-08 -3.552514e-07 4.5136745e-07 -1.0210093e-08 -11.839436 0 704900 -11.839436 -11.839436 -6.3681646e-10 1.1423563e-09 -1.1607695e-09 -1.8920362e-09 -11.839436 0 704946 -11.839436 -11.839436 1.0889376e-10 2.7751616e-10 3.153881e-10 -2.6622297e-10 -11.839436 0 Loop time of 1.7941 on 1 procs for 659 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 = -11.8394056447 -11.8394363605 -11.8394363605 Force two-norm initial, final = 0.0245374 3.25752e-13 Force max component initial, final = 0.0229936 1.42346e-13 Final line search alpha, max atom move = 1 1.42346e-13 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 80.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 4.03 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.2804 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704946 -11.841493 -11.841493 -25.587217 6.2726411 -0.82892218 -82.205369 -11.841493 0 705000 -11.841569 -11.841569 -3.2405294 -0.60392666 -9.8017313 0.68406969 -11.841569 0 705100 -11.841574 -11.841574 0.63431149 0.78713766 1.4913364 -0.37553962 -11.841574 0 705200 -11.841574 -11.841574 0.27553907 -0.049237303 0.47646046 0.39939406 -11.841574 0 705300 -11.841574 -11.841574 -0.010489192 -0.015306205 -0.020200438 0.0040390667 -11.841574 0 705400 -11.841574 -11.841574 0.0096518644 -0.0057125565 -0.0040751112 0.038743261 -11.841574 0 705500 -11.841574 -11.841574 -0.005642616 -0.0027300408 -0.015460272 0.0012624649 -11.841574 0 705600 -11.841574 -11.841574 -0.00025443319 -0.00034981033 0.00016784298 -0.00058133222 -11.841574 0 705652 -11.841574 -11.841574 -1.1046891e-06 -1.9725671e-06 9.0767636e-07 -2.2491765e-06 -11.841574 0 Loop time of 1.33464 on 1 procs for 706 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8414931808 -11.8415743997 -11.8415743997 Force two-norm initial, final = 0.0395238 6.67239e-08 Force max component initial, final = 0.0371018 1.33264e-08 Final line search alpha, max atom move = 0.5 6.66321e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042392 | 0.042392 | 0.042392 | 0.0 | 3.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.1617 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705652 -11.844422 -11.844422 -35.090781 8.8914241 -0.2172966 -113.94647 -11.844422 0 705700 -11.844575 -11.844575 -1.3466201 -4.4535394 -2.8413199 3.2549989 -11.844575 0 705800 -11.844579 -11.844579 0.0080772233 -0.025869762 -0.54962079 0.59972222 -11.844579 0 705900 -11.844579 -11.844579 -5.3676968e-05 -0.0012556257 -0.0012721226 0.0023667174 -11.844579 0 705911 -11.844579 -11.844579 -0.00065878796 -0.0015292224 -0.00093129807 0.00048415655 -11.844579 0 Loop time of 0.896232 on 1 procs for 259 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8444219354 -11.8445789334 -11.8445789334 Force two-norm initial, final = 0.0547431 1.22843e-06 Force max component initial, final = 0.051418 6.89869e-07 Final line search alpha, max atom move = 1 6.89869e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79911 | 0.79911 | 0.79911 | 0.0 | 89.16 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.12 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 1.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.03 Other | | 0.06016 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 8 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 : 705911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705911 -11.848235 -11.848235 -44.872191 10.213791 -0.27700389 -144.55336 -11.848235 0 706000 -11.848492 -11.848492 2.7188369 4.0563168 -2.7772303 6.8774242 -11.848492 0 706100 -11.848493 -11.848493 -0.045825409 -0.10355159 0.055832405 -0.089757039 -11.848493 0 706200 -11.848493 -11.848493 -0.013190889 0.01540903 -0.070165468 0.01518377 -11.848493 0 706300 -11.848493 -11.848493 0.014721927 0.044832859 -0.015128638 0.014461559 -11.848493 0 706400 -11.848493 -11.848493 -0.0036324366 -0.0054403969 -0.0011851636 -0.0042717493 -11.848493 0 706500 -11.848493 -11.848493 0.0002386822 0.00034775171 -0.00016676307 0.00053505797 -11.848493 0 706600 -11.848493 -11.848493 2.3708527e-05 0.0001106223 -4.4238348e-06 -3.5072882e-05 -11.848493 0 706617 -11.848493 -11.848493 -2.2320294e-09 -4.7092647e-07 -1.7709839e-06 2.2352143e-06 -11.848493 0 Loop time of 1.75168 on 1 procs for 706 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8482346727 -11.848492821 -11.848492821 Force two-norm initial, final = 0.0694455 4.67847e-09 Force max component initial, final = 0.0652128 1.00837e-09 Final line search alpha, max atom move = 0.5 5.04187e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 81.03 Neigh | 0.037849 | 0.037849 | 0.037849 | 0.0 | 2.16 Comm | 0.076418 | 0.076418 | 0.076418 | 0.0 | 4.36 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.05 Other | | 0.2169 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 10 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 : 706617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706617 -11.852987 -11.852987 -54.127506 11.708518 0.13638142 -174.22742 -11.852987 0 706700 -11.85337 -11.85337 -7.7303941 -13.666132 -3.1096804 -6.41537 -11.85337 0 706800 -11.853372 -11.853372 0.06138539 0.14906054 0.072429129 -0.037333501 -11.853372 0 706900 -11.853372 -11.853372 -4.0068344e-05 0.00063355761 6.8816171e-05 -0.00082257882 -11.853372 0 707000 -11.853372 -11.853372 2.8531565e-05 2.6418351e-05 2.9016365e-05 3.015998e-05 -11.853372 0 707100 -11.853372 -11.853372 7.4748703e-07 7.1013061e-07 1.1507907e-06 3.815398e-07 -11.853372 0 707200 -11.853372 -11.853372 -2.3072045e-09 2.1342407e-10 5.1677112e-10 -7.6518087e-09 -11.853372 0 707229 -11.853372 -11.853372 7.9251315e-10 -9.7374757e-10 2.0211854e-10 3.1491685e-09 -11.853372 0 Loop time of 1.15705 on 1 procs for 612 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8529867806 -11.8533716183 -11.8533716183 Force two-norm initial, final = 0.0837562 2.14546e-12 Force max component initial, final = 0.0785742 1.42023e-12 Final line search alpha, max atom move = 0.5 7.10115e-13 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94478 | 0.94478 | 0.94478 | 0.0 | 81.65 Neigh | 0.025124 | 0.025124 | 0.025124 | 0.0 | 2.17 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 3.66 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.144 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 17 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 : 707229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707229 -11.858734 -11.858734 -64.741325 10.433787 -0.53175307 -204.12601 -11.858734 0 707300 -11.85926 -11.85926 5.9347598 1.5139655 9.8344297 6.4558841 -11.85926 0 707400 -11.859273 -11.859273 -0.41591337 -1.5057492 0.55944634 -0.30143721 -11.859273 0 707500 -11.859273 -11.859273 -0.46199325 -0.7865347 -0.68330638 0.083861343 -11.859273 0 707600 -11.859273 -11.859273 0.027019282 -0.0021883451 0.014601392 0.068644799 -11.859273 0 707700 -11.859273 -11.859273 0.0016799846 0.0027653725 0.002093799 0.00018078224 -11.859273 0 707800 -11.859273 -11.859273 -0.00064495109 -0.00086176978 -0.00095425652 -0.00011882698 -11.859273 0 707804 -11.859273 -11.859273 -0.00019026904 0.00029565629 -0.0002681948 -0.00059826862 -11.859273 0 Loop time of 1.194 on 1 procs for 575 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8587340589 -11.8592733695 -11.8592733695 Force two-norm initial, final = 0.0981027 3.4768e-07 Force max component initial, final = 0.092022 2.69706e-07 Final line search alpha, max atom move = 1 2.69706e-07 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93949 | 0.93949 | 0.93949 | 0.0 | 78.68 Neigh | 0.019293 | 0.019293 | 0.019293 | 0.0 | 1.62 Comm | 0.080871 | 0.080871 | 0.080871 | 0.0 | 6.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.1535 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 14 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 : 707804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707804 -11.865521 -11.865521 -74.839828 7.7587309 0.36368915 -232.6419 -11.865521 0 707900 -11.866235 -11.866235 6.5683874 2.9444998 8.1617105 8.5989518 -11.866235 0 708000 -11.866237 -11.866237 0.039573379 0.80692993 0.47555098 -1.1637608 -11.866237 0 708100 -11.866238 -11.866238 0.30304228 0.37753784 0.24524275 0.28634626 -11.866238 0 708200 -11.866238 -11.866238 -0.0043145216 -0.076498904 -0.067805338 0.13136068 -11.866238 0 708300 -11.866238 -11.866238 0.016928291 0.019055875 0.018589066 0.013139931 -11.866238 0 708400 -11.866238 -11.866238 -0.0036864251 -0.00044534154 -0.00062344529 -0.0099904886 -11.866238 0 708500 -11.866238 -11.866238 -0.00010504181 -0.00027868022 -0.00026958463 0.00023313942 -11.866238 0 708525 -11.866238 -11.866238 7.4491947e-05 6.7381341e-05 6.6374514e-05 8.9719986e-05 -11.866238 0 Loop time of 1.40253 on 1 procs for 721 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 = -11.8655213123 -11.8662378766 -11.8662378766 Force two-norm initial, final = 0.111821 5.88963e-08 Force max component initial, final = 0.104829 4.04284e-08 Final line search alpha, max atom move = 1 4.04284e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 83.42 Neigh | 0.017241 | 0.017241 | 0.017241 | 0.0 | 1.23 Comm | 0.04938 | 0.04938 | 0.04938 | 0.0 | 3.52 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.06 Other | | 0.1648 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 15 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 : 708525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708525 -11.873369 -11.873369 -85.189232 3.4313499 1.6796836 -260.67873 -11.873369 0 708600 -11.874266 -11.874266 -4.0496822 6.5779421 -9.834925 -8.8920636 -11.874266 0 708700 -11.874276 -11.874276 -3.6827237 -4.8150471 -6.7748578 0.54173395 -11.874276 0 708800 -11.874279 -11.874279 -0.47935224 -1.8773442 0.86315382 -0.42386638 -11.874279 0 708900 -11.87428 -11.87428 -0.040190597 0.037332331 -0.0061517668 -0.15175236 -11.87428 0 709000 -11.87428 -11.87428 -0.0010191826 0.019380288 -0.051995013 0.029557177 -11.87428 0 709100 -11.87428 -11.87428 5.6414904e-05 7.377922e-05 4.1566427e-05 5.3899065e-05 -11.87428 0 709200 -11.87428 -11.87428 -1.3472058e-08 3.1627595e-07 5.8269167e-08 -4.1496129e-07 -11.87428 0 709231 -11.87428 -11.87428 1.3357664e-10 8.6074048e-09 -4.6598323e-09 -3.5468426e-09 -11.87428 0 Loop time of 1.58545 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8733694383 -11.8742803611 -11.8742803611 Force two-norm initial, final = 0.125263 9.22158e-12 Force max component initial, final = 0.117401 3.87387e-12 Final line search alpha, max atom move = 0.5 1.93694e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 86.67 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 1.08 Comm | 0.044514 | 0.044514 | 0.044514 | 0.0 | 2.81 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.1488 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 13 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 : 709231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709231 -11.882237 -11.882237 -93.653604 -3.6842348 3.199245 -280.47582 -11.882237 0 709300 -11.883317 -11.883317 2.2394111 1.0275456 5.3586781 0.33200953 -11.883317 0 709400 -11.883329 -11.883329 0.044301804 0.15433889 -0.0034619521 -0.017971529 -11.883329 0 709500 -11.883329 -11.883329 0.0085542519 0.079088045 -0.077260242 0.023834953 -11.883329 0 709600 -11.883329 -11.883329 2.0192322e-05 0.00031839099 0.00049376679 -0.00075158082 -11.883329 0 709604 -11.883329 -11.883329 -0.00039814835 -0.00032630796 -0.00044701687 -0.00042112022 -11.883329 0 Loop time of 0.625892 on 1 procs for 373 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 = -11.8822368685 -11.8833286906 -11.8833286906 Force two-norm initial, final = 0.13506 5.98856e-07 Force max component initial, final = 0.126243 2.01091e-07 Final line search alpha, max atom move = 0.5 1.00545e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50726 | 0.50726 | 0.50726 | 0.0 | 81.05 Neigh | 0.027067 | 0.027067 | 0.027067 | 0.0 | 4.32 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 3.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.06668 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 22 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 : 709604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709604 -11.891937 -11.891937 -98.986941 -11.512776 7.7969879 -293.24504 -11.891937 0 709700 -11.893161 -11.893161 0.25453601 -0.16022325 0.58504704 0.33878424 -11.893161 0 709800 -11.893163 -11.893163 -0.18035361 -0.31394208 0.19070676 -0.41782551 -11.893163 0 709900 -11.893163 -11.893163 -0.053003446 -0.10805759 0.080538239 -0.13149099 -11.893163 0 710000 -11.893163 -11.893163 0.0015693905 -0.001375394 0.00035624604 0.0057273195 -11.893163 0 710042 -11.893163 -11.893163 8.1966257e-05 9.0766561e-05 0.00038432034 -0.00022918813 -11.893163 0 Loop time of 0.85653 on 1 procs for 438 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 = -11.8919373818 -11.8931627586 -11.8931627586 Force two-norm initial, final = 0.141571 8.58952e-07 Force max component initial, final = 0.131908 1.72774e-07 Final line search alpha, max atom move = 1 1.72774e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67014 | 0.67014 | 0.67014 | 0.0 | 78.24 Neigh | 0.018934 | 0.018934 | 0.018934 | 0.0 | 2.21 Comm | 0.060094 | 0.060094 | 0.060094 | 0.0 | 7.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.07 Other | | 0.1067 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 16 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 : 710042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710042 -11.902065 -11.902065 -100.97821 -23.561387 13.968761 -293.34199 -11.902065 0 710100 -11.9033 -11.9033 -2.143627 -3.9537514 17.663994 -20.141124 -11.9033 0 710200 -11.903323 -11.903323 -0.024239016 -1.0221197 -0.33209084 1.2814934 -11.903323 0 710300 -11.903323 -11.903323 0.63848626 0.046167246 1.7896 0.079691475 -11.903323 0 710400 -11.903323 -11.903323 0.00044087338 0.0019893615 0.0030116881 -0.0036784294 -11.903323 0 710500 -11.903323 -11.903323 0.00039754399 0.002227456 -0.0021412667 0.0011064427 -11.903323 0 710600 -11.903323 -11.903323 -0.0024513921 -0.002066701 -0.0038562644 -0.001431211 -11.903323 0 710700 -11.903323 -11.903323 -9.0678046e-05 0.00013134223 -0.00015452526 -0.0002488511 -11.903323 0 710800 -11.903323 -11.903323 -1.2861686e-05 -8.8793085e-06 4.1621045e-07 -3.012196e-05 -11.903323 0 710900 -11.903323 -11.903323 -3.4008953e-07 -3.6835869e-07 -3.323856e-07 -3.1952431e-07 -11.903323 0 711000 -11.903323 -11.903323 -4.9608791e-10 -5.0436016e-10 -5.5435329e-10 -4.2955028e-10 -11.903323 0 711001 -11.903323 -11.903323 1.7822815e-10 2.4614148e-10 2.0158349e-10 8.6959485e-11 -11.903323 0 Loop time of 1.64705 on 1 procs for 959 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 = -11.9020648025 -11.9033230541 -11.9033230541 Force two-norm initial, final = 0.142262 3.25108e-13 Force max component initial, final = 0.131867 1.10566e-13 Final line search alpha, max atom move = 1 1.10566e-13 Iterations, force evaluations = 959 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 81.72 Neigh | 0.013663 | 0.013663 | 0.013663 | 0.0 | 0.83 Comm | 0.057584 | 0.057584 | 0.057584 | 0.0 | 3.50 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.2286 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 711001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711001 -11.91192 -11.91192 -96.273853 -38.201921 23.303192 -273.92283 -11.91192 0 711100 -11.913024 -11.913024 -0.41836808 -1.112257 0.16575506 -0.30860226 -11.913024 0 711200 -11.913031 -11.913031 0.026962431 -0.2597537 0.1505195 0.19012149 -11.913031 0 711300 -11.913031 -11.913031 -0.00027655906 0.0094863513 -0.0170115 0.0066954714 -11.913031 0 711356 -11.913031 -11.913031 9.515388e-07 1.4315573e-05 -3.0657273e-06 -8.3952293e-06 -11.913031 0 Loop time of 1.12364 on 1 procs for 355 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9119202362 -11.913030645 -11.913030645 Force two-norm initial, final = 0.134111 2.93165e-07 Force max component initial, final = 0.12306 6.56073e-08 Final line search alpha, max atom move = 0.5 3.28037e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89811 | 0.89811 | 0.89811 | 0.0 | 79.93 Neigh | 0.038736 | 0.038736 | 0.038736 | 0.0 | 3.45 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 3.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Other | | 0.1457 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 24 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 : 711356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711356 -11.920424 -11.920424 -83.386042 -54.510086 35.480212 -231.12825 -11.920424 0 711400 -11.921184 -11.921184 -2.6045732 -7.5373084 -8.0143076 7.7378965 -11.921184 0 711500 -11.921203 -11.921203 -0.052350059 0.34761937 -0.59149574 0.086826189 -11.921203 0 711600 -11.921203 -11.921203 0.010116864 0.078907443 -0.017523638 -0.031033214 -11.921203 0 711700 -11.921203 -11.921203 0.042196082 0.058199457 0.018623679 0.049765109 -11.921203 0 711800 -11.921203 -11.921203 0.006833882 0.0062120815 0.0060050751 0.0082844894 -11.921203 0 711900 -11.921203 -11.921203 -6.764658e-06 0.0001709784 0.00020592154 -0.00039719392 -11.921203 0 711995 -11.921203 -11.921203 4.72218e-07 3.2300642e-06 3.4324477e-06 -5.2458579e-06 -11.921203 0 Loop time of 1.14527 on 1 procs for 639 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 = -11.920423596 -11.9212027639 -11.9212027639 Force two-norm initial, final = 0.11565 3.19752e-09 Force max component initial, final = 0.103776 2.35566e-09 Final line search alpha, max atom move = 1 2.35566e-09 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95722 | 0.95722 | 0.95722 | 0.0 | 83.58 Neigh | 0.0098565 | 0.0098565 | 0.0098565 | 0.0 | 0.86 Comm | 0.050949 | 0.050949 | 0.050949 | 0.0 | 4.45 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.1264 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 9 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 : 711995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711995 -11.926377 -11.926377 -59.356839 -72.00657 51.362919 -157.42687 -11.926377 0 712000 -11.926617 -11.926617 -30.188235 -65.399182 -3.2980088 -21.867513 -11.926617 0 712100 -11.926733 -11.926733 -4.4753651 -12.778924 -3.6527275 3.0055565 -11.926733 0 712200 -11.926736 -11.926736 -0.36084411 -1.4797444 0.023432148 0.37377988 -11.926736 0 712300 -11.926736 -11.926736 -0.052352969 0.58533533 -0.57180143 -0.1705928 -11.926736 0 712400 -11.926736 -11.926736 0.0030536474 0.0011092832 0.0039985072 0.0040531518 -11.926736 0 712500 -11.926736 -11.926736 -1.8879283e-05 3.4063293e-06 -6.7438821e-05 7.3946436e-06 -11.926736 0 712600 -11.926736 -11.926736 -1.6509902e-07 -2.1859026e-07 -8.9918873e-08 -1.8678791e-07 -11.926736 0 712700 -11.926736 -11.926736 -5.9418653e-09 -8.2993804e-09 -6.7856128e-09 -2.7406028e-09 -11.926736 0 712711 -11.926736 -11.926736 -3.1278474e-11 7.2089628e-10 -4.1622119e-10 -3.9851052e-10 -11.926736 0 Loop time of 1.49917 on 1 procs for 716 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.92637658 -11.9267361412 -11.9267361412 Force two-norm initial, final = 0.0860375 5.90979e-13 Force max component initial, final = 0.070652 3.23481e-13 Final line search alpha, max atom move = 1 3.23481e-13 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 82.21 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 1.65 Comm | 0.067684 | 0.067684 | 0.067684 | 0.0 | 4.51 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1734 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 17 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 : 712711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712711 -11.928942 -11.928942 -24.083111 -74.546152 67.013915 -64.717097 -11.928942 0 712800 -11.929009 -11.929009 1.4595912 -0.19599973 1.2015946 3.3731788 -11.929009 0 712900 -11.929009 -11.929009 -0.032092241 0.31247546 -0.07813359 -0.33061859 -11.929009 0 713000 -11.929009 -11.929009 0.033262248 0.033361472 -0.095638911 0.16206418 -11.929009 0 713100 -11.929009 -11.929009 0.026079184 0.022112178 0.021236579 0.034888796 -11.929009 0 713200 -11.929009 -11.929009 -0.012417274 -0.012027218 -0.0055743376 -0.019650266 -11.929009 0 713300 -11.929009 -11.929009 0.0030660536 0.00055279932 0.0024568988 0.0061884626 -11.929009 0 713400 -11.929009 -11.929009 -0.00058595128 -9.3772207e-05 -0.0001884153 -0.0014756663 -11.929009 0 713417 -11.929009 -11.929009 8.125962e-06 6.8017637e-05 -4.0661427e-05 -2.9783239e-06 -11.929009 0 Loop time of 1.82328 on 1 procs for 706 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9289418029 -11.9290091156 -11.9290091156 Force two-norm initial, final = 0.0548918 2.19575e-07 Force max component initial, final = 0.0334457 4.41464e-08 Final line search alpha, max atom move = 0.5 2.20732e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074642 | 0.074642 | 0.074642 | 0.0 | 4.09 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.04 Other | | 0.2301 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713417 -11.928248 -11.928248 8.3339184 -74.234018 77.118064 22.117709 -11.928248 0 713500 -11.928263 -11.928263 -0.51112559 -0.30037157 -0.760533 -0.47247219 -11.928263 0 713600 -11.928263 -11.928263 -0.16359688 -0.1370573 -0.14915741 -0.20457593 -11.928263 0 713700 -11.928263 -11.928263 -0.019829111 -0.020494964 -0.0073145728 -0.031677798 -11.928263 0 713800 -11.928263 -11.928263 -0.0094582567 -0.039730928 -0.00764371 0.018999868 -11.928263 0 713900 -11.928263 -11.928263 -0.0006924516 -0.0016765806 -0.00054358189 0.00014280769 -11.928263 0 714000 -11.928263 -11.928263 -0.00084997612 0.0020136069 -0.0028164575 -0.0017470778 -11.928263 0 714100 -11.928263 -11.928263 -0.0002088354 -0.00029549191 -5.0655901e-06 -0.0003259487 -11.928263 0 714123 -11.928263 -11.928263 -2.0636226e-07 -2.5509921e-05 3.2005336e-05 -7.1145017e-06 -11.928263 0 Loop time of 1.3849 on 1 procs for 706 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9282475015 -11.9282632908 -11.9282632908 Force two-norm initial, final = 0.0492106 8.94773e-08 Force max component initial, final = 0.0345957 1.43545e-08 Final line search alpha, max atom move = 0.5 7.17726e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066248 | 0.066248 | 0.066248 | 0.0 | 4.78 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.1419 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714123 -11.925303 -11.925303 32.725962 -67.147637 79.502333 85.82319 -11.925303 0 714200 -11.925406 -11.925406 -0.11734731 0.16595162 -0.1263491 -0.39164444 -11.925406 0 714300 -11.925407 -11.925407 0.098256316 0.12301692 0.11010699 0.061645046 -11.925407 0 714400 -11.925407 -11.925407 5.5073556e-05 1.5365932e-05 0.00011603829 3.3816447e-05 -11.925407 0 714478 -11.925407 -11.925407 -6.8160723e-09 -3.3143442e-07 1.867993e-07 1.241869e-07 -11.925407 0 Loop time of 1.18854 on 1 procs for 355 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9253025473 -11.9254065088 -11.9254065088 Force two-norm initial, final = 0.062631 7.41421e-10 Force max component initial, final = 0.0385023 1.4875e-10 Final line search alpha, max atom move = 0.5 7.43749e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98618 | 0.98618 | 0.98618 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 3.27 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.04 Other | | 0.163 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714478 -11.921328 -11.921328 47.100263 -54.737738 75.050664 120.98786 -11.921328 0 714500 -11.921498 -11.921498 -6.2385473 -14.71519 14.084501 -18.084953 -11.921498 0 714600 -11.921517 -11.921517 -0.0067930179 -0.015098842 -0.023288436 0.018008224 -11.921517 0 714700 -11.921517 -11.921517 0.0695055 0.079987091 -0.0087685028 0.13729791 -11.921517 0 714800 -11.921517 -11.921517 -0.0043833043 -0.0041087708 -0.0094676902 0.00042654809 -11.921517 0 714900 -11.921517 -11.921517 0.0043314863 0.0047518992 0.0035886076 0.0046539522 -11.921517 0 715000 -11.921517 -11.921517 0.00030397366 0.00052897352 0.0013422893 -0.00095934186 -11.921517 0 715100 -11.921517 -11.921517 2.450439e-05 0.00029126024 -0.00019009043 -2.7656642e-05 -11.921517 0 715185 -11.921517 -11.921517 1.230093e-07 1.036595e-07 1.4245591e-07 1.2291249e-07 -11.921517 0 Loop time of 1.74234 on 1 procs for 707 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9213281448 -11.9215167259 -11.9215167259 Force two-norm initial, final = 0.0719926 8.58702e-09 Force max component initial, final = 0.054286 1.8947e-09 Final line search alpha, max atom move = 0.5 9.4735e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086204 | 0.086204 | 0.086204 | 0.0 | 4.95 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.2007 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715185 -11.917265 -11.917265 50.814725 -44.654617 66.2033 130.89549 -11.917265 0 715200 -11.917433 -11.917433 -3.7684192 -46.072766 16.03071 18.736799 -11.917433 0 715300 -11.91747 -11.91747 0.42690999 0.81282137 1.1328063 -0.66489774 -11.91747 0 715400 -11.917471 -11.917471 -0.039780848 -0.32915087 0.39048883 -0.1806805 -11.917471 0 715500 -11.917471 -11.917471 -0.11306476 -0.39136145 -0.071739502 0.12390667 -11.917471 0 715600 -11.917471 -11.917471 -0.0048625839 0.015987277 -0.010644786 -0.019930243 -11.917471 0 715700 -11.917471 -11.917471 -0.00067621957 0.0010374472 -0.0021213047 -0.00094480122 -11.917471 0 715800 -11.917471 -11.917471 -7.4701814e-05 1.8476321e-05 -0.00014332046 -9.9261308e-05 -11.917471 0 715891 -11.917471 -11.917471 -2.890891e-08 -6.7744985e-07 3.7174761e-07 2.1897551e-07 -11.917471 0 Loop time of 1.94578 on 1 procs for 706 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9172645584 -11.9174710849 -11.9174710849 Force two-norm initial, final = 0.072696 1.41324e-08 Force max component initial, final = 0.0587442 3.86646e-09 Final line search alpha, max atom move = 0.5 1.93323e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6432 | 1.6432 | 1.6432 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056746 | 0.056746 | 0.056746 | 0.0 | 2.92 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Other | | 0.2448 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 715891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715891 -11.913671 -11.913671 43.591534 -35.635325 52.288458 114.12147 -11.913671 0 715900 -11.913794 -11.913794 -28.58496 -20.761483 7.681003 -72.6744 -11.913794 0 716000 -11.913835 -11.913835 -0.020055053 -0.022088799 -0.10000546 0.061929097 -11.913835 0 716100 -11.913835 -11.913835 0.0025956799 0.00782801 0.0029075511 -0.0029485214 -11.913835 0 716200 -11.913835 -11.913835 6.4912731e-05 0.0013928009 3.4835768e-05 -0.0012328985 -11.913835 0 716246 -11.913835 -11.913835 -9.8380549e-06 -4.2997307e-05 1.3847218e-05 -3.6407546e-07 -11.913835 0 Loop time of 0.569212 on 1 procs for 355 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 = -11.9136708407 -11.9138347706 -11.9138347706 Force two-norm initial, final = 0.0622198 6.19904e-07 Force max component initial, final = 0.0512284 1.597e-07 Final line search alpha, max atom move = 0.5 7.98501e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48299 | 0.48299 | 0.48299 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 3.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.06 Other | | 0.06401 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 716246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716246 -11.910841 -11.910841 34.759531 -25.450581 38.792392 90.936782 -11.910841 0 716300 -11.910943 -11.910943 -0.060940146 -0.069886122 -0.57877934 0.46584503 -11.910943 0 716400 -11.910944 -11.910944 -0.13617394 0.27181296 -0.47728041 -0.20305438 -11.910944 0 716500 -11.910944 -11.910944 0.15364646 0.2226346 0.047860067 0.19044472 -11.910944 0 716600 -11.910944 -11.910944 -4.0229613e-06 4.5773769e-05 8.3069478e-06 -6.61496e-05 -11.910944 0 716700 -11.910944 -11.910944 5.9099126e-06 1.8040459e-06 1.5732824e-05 1.9286737e-07 -11.910944 0 716800 -11.910944 -11.910944 3.1272325e-07 5.4402418e-07 -1.9416176e-07 5.8830732e-07 -11.910944 0 716900 -11.910944 -11.910944 2.9118602e-10 1.9255491e-10 2.5141735e-10 4.2958581e-10 -11.910944 0 716918 -11.910944 -11.910944 1.3211658e-09 2.2789283e-09 3.2862381e-10 1.3559455e-09 -11.910944 0 Loop time of 1.5139 on 1 procs for 672 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.910840865 -11.9109444955 -11.9109444955 Force two-norm initial, final = 0.0487476 1.33282e-12 Force max component initial, final = 0.0408294 1.02345e-12 Final line search alpha, max atom move = 1 1.02345e-12 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042381 | 0.042381 | 0.042381 | 0.0 | 2.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1462 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 716918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716918 -11.908943 -11.908943 23.434724 -15.568158 24.607392 61.264938 -11.908943 0 717000 -11.908991 -11.908991 -0.015577531 -0.33260361 0.13484983 0.15102119 -11.908991 0 717100 -11.908991 -11.908991 0.00072571914 0.00010569061 0.0028572499 -0.00078578314 -11.908991 0 717200 -11.908991 -11.908991 1.6405295e-05 4.3664571e-05 1.1072689e-05 -5.5213756e-06 -11.908991 0 717268 -11.908991 -11.908991 1.2925802e-06 -3.4476338e-07 1.9535041e-06 2.2689998e-06 -11.908991 0 Loop time of 0.815139 on 1 procs for 350 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9089432794 -11.9089908587 -11.9089908587 Force two-norm initial, final = 0.0324419 2.0992e-09 Force max component initial, final = 0.0275118 1.01891e-09 Final line search alpha, max atom move = 1 1.01891e-09 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69296 | 0.69296 | 0.69296 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020794 | 0.020794 | 0.020794 | 0.0 | 2.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.04 Other | | 0.1009 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 717268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717268 -11.908056 -11.908056 10.459885 -8.2629585 11.104005 28.538608 -11.908056 0 717300 -11.908067 -11.908067 0.41133618 -1.2255114 4.2418975 -1.7823776 -11.908067 0 717400 -11.908067 -11.908067 0.147233 -0.061960108 0.16643963 0.33721948 -11.908067 0 717500 -11.908067 -11.908067 0.0093471901 0.01484438 0.013673632 -0.00047644134 -11.908067 0 717600 -11.908067 -11.908067 -3.7488989e-05 -0.0064940466 0.0032539466 0.0031276331 -11.908067 0 717700 -11.908067 -11.908067 -7.7639852e-05 -0.00016962341 -0.00014756324 8.4267088e-05 -11.908067 0 717800 -11.908067 -11.908067 -2.1866327e-05 -4.0509651e-06 -2.907764e-06 -5.8640253e-05 -11.908067 0 717900 -11.908067 -11.908067 -2.647229e-06 -7.9283719e-07 -5.703393e-06 -1.4454569e-06 -11.908067 0 718000 -11.908067 -11.908067 -4.8888722e-09 3.1384568e-08 -4.9987382e-08 3.9361977e-09 -11.908067 0 718052 -11.908067 -11.908067 -6.6623065e-10 -1.7726139e-08 1.6661934e-08 -9.3448648e-10 -11.908067 0 Loop time of 1.57063 on 1 procs for 784 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9080563777 -11.9080670581 -11.9080670581 Force two-norm initial, final = 0.0151899 1.12481e-11 Force max component initial, final = 0.0128171 7.96165e-12 Final line search alpha, max atom move = 1 7.96165e-12 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062428 | 0.062428 | 0.062428 | 0.0 | 3.97 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.1597 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718052 -11.908208 -11.908208 -1.8658645 0.14057321 -1.6434084 -4.0947583 -11.908208 0 718100 -11.908208 -11.908208 0.044246662 0.17060755 0.020488685 -0.058356246 -11.908208 0 718200 -11.908208 -11.908208 0.0020339413 0.0019821231 0.001337315 0.0027823858 -11.908208 0 718300 -11.908208 -11.908208 2.8049136e-07 -5.7803558e-08 3.2959498e-06 -2.3966721e-06 -11.908208 0 718354 -11.908208 -11.908208 -1.7011786e-08 1.4409148e-08 -1.648183e-07 9.9373792e-08 -11.908208 0 Loop time of 0.628847 on 1 procs for 302 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082079567 -11.9082081468 -11.9082081468 Force two-norm initial, final = 0.00209223 1.39229e-10 Force max component initial, final = 0.00183912 7.40257e-11 Final line search alpha, max atom move = 0.5 3.70129e-11 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54778 | 0.54778 | 0.54778 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.79 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.05 Other | | 0.06314 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718354 -11.909387 -11.909387 -13.395848 9.1860653 -13.82115 -35.552459 -11.909387 0 718400 -11.909403 -11.909403 1.3043088 1.9929782 -0.87476783 2.7947159 -11.909403 0 718500 -11.909404 -11.909404 0.17622982 -0.10392118 0.32392211 0.30868853 -11.909404 0 718600 -11.909404 -11.909404 0.0053078283 0.011039992 -0.0022623446 0.0071458379 -11.909404 0 718700 -11.909404 -11.909404 0.00032473832 8.5848299e-05 0.00077581035 0.00011255629 -11.909404 0 718709 -11.909404 -11.909404 5.2906675e-07 3.4579836e-05 -8.3378466e-05 5.038583e-05 -11.909404 0 Loop time of 0.693017 on 1 procs for 355 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9093869002 -11.9094035178 -11.9094035178 Force two-norm initial, final = 0.0187577 3.1595e-07 Force max component initial, final = 0.0159679 5.87071e-08 Final line search alpha, max atom move = 0.5 2.93536e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020734 | 0.020734 | 0.020734 | 0.0 | 2.99 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.05 Other | | 0.08452 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 718709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718709 -11.911561 -11.911561 -25.393771 17.141045 -26.6198 -66.702558 -11.911561 0 718800 -11.911618 -11.911618 -0.54988471 -0.24539285 -1.8584981 0.45423684 -11.911618 0 718900 -11.911619 -11.911619 0.20142826 0.30883471 -0.076863117 0.37231319 -11.911619 0 719000 -11.911619 -11.911619 -0.007585942 -0.0057534687 -0.02342942 0.0064250631 -11.911619 0 719100 -11.911619 -11.911619 8.1606918e-05 0.00019430686 9.8907482e-05 -4.8393584e-05 -11.911619 0 719200 -11.911619 -11.911619 2.2999793e-06 1.5229967e-05 -3.4100765e-05 2.5770736e-05 -11.911619 0 719300 -11.911619 -11.911619 7.8937442e-08 1.066378e-07 1.8913194e-06 -1.7611449e-06 -11.911619 0 719400 -11.911619 -11.911619 5.8951437e-11 -5.8140257e-09 3.4952777e-09 2.4956023e-09 -11.911619 0 719467 -11.911619 -11.911619 -2.489867e-10 -6.0600644e-10 -9.4280892e-11 -4.6672766e-11 -11.911619 0 Loop time of 1.32445 on 1 procs for 758 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 = -11.9115608663 -11.9116185708 -11.9116185708 Force two-norm initial, final = 0.0352055 3.14109e-13 Force max component initial, final = 0.0299564 2.72112e-13 Final line search alpha, max atom move = 1 2.72112e-13 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063423 | 0.063423 | 0.063423 | 0.0 | 4.79 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.1481 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 719467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719467 -11.914629 -11.914629 -33.692688 26.877564 -37.94404 -90.011588 -11.914629 0 719500 -11.914735 -11.914735 -0.12264905 0.41025195 0.17582765 -0.95402675 -11.914735 0 719600 -11.914741 -11.914741 0.14832815 0.24873893 0.19052018 0.0057253535 -11.914741 0 719700 -11.914741 -11.914741 0.028345509 0.023943709 0.029630384 0.031462435 -11.914741 0 719800 -11.914741 -11.914741 0.0047639956 0.013869118 0.00063224545 -0.00020937625 -11.914741 0 719900 -11.914741 -11.914741 0.00018589218 -0.0013399975 0.0049629596 -0.0030652856 -11.914741 0 720000 -11.914741 -11.914741 -9.7878259e-06 3.5693948e-06 -1.8333884e-05 -1.4598989e-05 -11.914741 0 720058 -11.914741 -11.914741 -4.1661426e-06 -4.7470296e-06 -3.7236487e-06 -4.0277495e-06 -11.914741 0 Loop time of 1.30061 on 1 procs for 591 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9146292225 -11.9147406737 -11.9147406737 Force two-norm initial, final = 0.048379 3.26928e-09 Force max component initial, final = 0.0404192 2.13109e-09 Final line search alpha, max atom move = 1 2.13109e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1203 | 1.1203 | 1.1203 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 3.01 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.1403 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 720058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720058 -11.91838 -11.91838 -41.054923 34.872457 -49.497093 -108.54013 -11.91838 0 720100 -11.918536 -11.918536 -2.023097 -6.5373133 -3.5941417 4.062164 -11.918536 0 720200 -11.918545 -11.918545 -0.12438107 -0.33496186 1.6223103 -1.6604917 -11.918545 0 720300 -11.918545 -11.918545 0.44498558 0.61267087 -0.11988999 0.84217587 -11.918545 0 720400 -11.918545 -11.918545 -0.14085918 -0.25049242 -0.037609455 -0.13447567 -11.918545 0 720500 -11.918545 -11.918545 0.018028262 0.053128617 0.037946253 -0.036990085 -11.918545 0 720600 -11.918545 -11.918545 0.030835597 0.053548491 0.046336077 -0.0073777758 -11.918545 0 720700 -11.918545 -11.918545 0.0012111339 0.0015227948 0.0014934197 0.00061718728 -11.918545 0 720800 -11.918545 -11.918545 0.00039945503 0.00029254353 -0.00055009039 0.0014559119 -11.918545 0 720900 -11.918545 -11.918545 9.1490722e-06 7.4597692e-06 6.9222604e-06 1.3065187e-05 -11.918545 0 720979 -11.918545 -11.918545 8.0472401e-10 -1.5933249e-08 -7.4777922e-09 2.5825213e-08 -11.918545 0 Loop time of 1.72855 on 1 procs for 921 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 = -11.918380323 -11.9185454493 -11.9185454493 Force two-norm initial, final = 0.0592498 1.71877e-11 Force max component initial, final = 0.0487309 1.15952e-11 Final line search alpha, max atom move = 1 1.15952e-11 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060769 | 0.060769 | 0.060769 | 0.0 | 3.52 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.206 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720979 -11.922456 -11.922456 -45.494768 43.680611 -60.331566 -119.83335 -11.922456 0 721000 -11.922632 -11.922632 -9.7324072 4.7171253 -19.235312 -14.679035 -11.922632 0 721100 -11.922651 -11.922651 0.020781438 -0.33270866 0.22705075 0.16800222 -11.922651 0 721200 -11.922651 -11.922651 0.004851842 0.0059609442 -0.019700415 0.028294997 -11.922651 0 721300 -11.922651 -11.922651 0.00070122798 0.0034090605 0.00018834776 -0.0014937243 -11.922651 0 721334 -11.922651 -11.922651 -2.460543e-06 -3.6872055e-06 2.1913319e-05 -2.5607742e-05 -11.922651 0 Loop time of 1.20049 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.922456257 -11.9226513733 -11.9226513733 Force two-norm initial, final = 0.0668583 1.68081e-07 Force max component initial, final = 0.0537898 2.97456e-08 Final line search alpha, max atom move = 0.5 1.48728e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052976 | 0.052976 | 0.052976 | 0.0 | 4.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.03 Other | | 0.1039 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 721334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721334 -11.926252 -11.926252 -40.359213 54.061527 -69.490971 -105.6482 -11.926252 0 721400 -11.92641 -11.92641 -4.071866 1.5681163 -0.45491549 -13.328799 -11.92641 0 721500 -11.926415 -11.926415 1.1379971 -0.031320749 0.77287305 2.672439 -11.926415 0 721600 -11.926415 -11.926415 -0.47516306 -0.26598934 -0.95833912 -0.20116071 -11.926415 0 721700 -11.926415 -11.926415 -0.21122085 -0.26206271 -0.26542198 -0.10617786 -11.926415 0 721800 -11.926415 -11.926415 0.046595106 0.0701158 0.07839862 -0.0087291017 -11.926415 0 721900 -11.926415 -11.926415 -0.01801739 -0.04097167 -0.050391733 0.037311232 -11.926415 0 722000 -11.926415 -11.926415 -2.2958983e-05 0.0034005925 0.0038462074 -0.0073156769 -11.926415 0 722040 -11.926415 -11.926415 -1.1675566e-05 -0.00018283814 0.00020378733 -5.5975888e-05 -11.926415 0 Loop time of 1.8213 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9262515032 -11.9264150001 -11.9264150001 Force two-norm initial, final = 0.06477 5.92247e-07 Force max component initial, final = 0.0474116 1.28939e-07 Final line search alpha, max atom move = 0.5 6.44696e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087233 | 0.087233 | 0.087233 | 0.0 | 4.79 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.04 Other | | 0.2317 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 722040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722040 -11.92883 -11.92883 -26.53885 65.621372 -74.909294 -70.328629 -11.92883 0 722100 -11.928906 -11.928906 -1.0908613 -2.1052348 -0.6476805 -0.51966875 -11.928906 0 722200 -11.928907 -11.928907 -0.67556243 -0.13277289 -0.59214442 -1.30177 -11.928907 0 722300 -11.928907 -11.928907 -0.32314739 -0.52909443 0.07242094 -0.51276869 -11.928907 0 722400 -11.928907 -11.928907 -0.016596524 -0.0025061272 -0.018302515 -0.028980929 -11.928907 0 722500 -11.928907 -11.928907 -0.00017224105 1.4405461e-05 -0.00072563733 0.0001945087 -11.928907 0 722600 -11.928907 -11.928907 -9.7562038e-05 -0.00021946253 -4.8639543e-05 -2.4584041e-05 -11.928907 0 722700 -11.928907 -11.928907 -4.4220585e-05 -4.7190181e-05 -4.5963243e-05 -3.9508332e-05 -11.928907 0 722746 -11.928907 -11.928907 3.0096625e-09 3.5509839e-08 -1.3684614e-07 1.1036529e-07 -11.928907 0 Loop time of 1.96208 on 1 procs for 706 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9288295997 -11.9289072589 -11.9289072589 Force two-norm initial, final = 0.0562644 2.24688e-09 Force max component initial, final = 0.0336103 5.68636e-10 Final line search alpha, max atom move = 0.5 2.84318e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06195 | 0.06195 | 0.06195 | 0.0 | 3.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.2235 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722746 -11.929045 -11.929045 -1.4953425 74.671065 -75.14918 -4.0079124 -11.929045 0 722800 -11.929055 -11.929055 -0.01162101 0.19146445 -0.13503078 -0.091296693 -11.929055 0 722900 -11.929055 -11.929055 -0.00044973374 -0.00043216909 -0.00075177307 -0.00016525907 -11.929055 0 723000 -11.929055 -11.929055 -3.5895383e-07 -6.8583606e-07 -9.9862886e-07 6.0760344e-07 -11.929055 0 723100 -11.929055 -11.929055 -1.3224242e-10 -4.978675e-10 4.3132047e-10 -3.3018023e-10 -11.929055 0 723200 -11.929055 -11.929055 -5.5435625e-10 -4.1184277e-10 -4.865424e-10 -7.6468358e-10 -11.929055 0 723215 -11.929055 -11.929055 1.5490231e-09 -1.5424425e-09 3.9343713e-09 2.2551406e-09 -11.929055 0 Loop time of 0.879273 on 1 procs for 469 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 = -11.9290451795 -11.9290546097 -11.9290546097 Force two-norm initial, final = 0.0475668 2.27069e-12 Force max component initial, final = 0.0337136 1.76551e-12 Final line search alpha, max atom move = 1 1.76551e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7456 | 0.7456 | 0.7456 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030906 | 0.030906 | 0.030906 | 0.0 | 3.51 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.1021 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723215 -11.925936 -11.925936 33.905442 79.097478 -68.597003 91.215852 -11.925936 0 723300 -11.926051 -11.926051 1.6233642 2.1886503 1.3299897 1.3514527 -11.926051 0 723400 -11.926052 -11.926052 1.1747609 1.5651572 0.88943542 1.06969 -11.926052 0 723500 -11.926052 -11.926052 0.43890463 0.3890112 0.40896168 0.51874099 -11.926052 0 723600 -11.926052 -11.926052 -0.013824205 0.0017223639 -0.0082888519 -0.034906127 -11.926052 0 723700 -11.926052 -11.926052 -0.022153229 -0.020964788 -0.019591148 -0.025903751 -11.926052 0 723800 -11.926052 -11.926052 -0.0023168641 -0.0063574567 -0.0039340673 0.0033409316 -11.926052 0 723900 -11.926052 -11.926052 -0.00085321786 0.00047629166 -0.00066253072 -0.0023734145 -11.926052 0 724000 -11.926052 -11.926052 -3.4457501e-05 5.0907628e-05 -5.7830069e-05 -9.6450062e-05 -11.926052 0 724100 -11.926052 -11.926052 -4.1685738e-07 -3.5482216e-07 -4.8005793e-07 -4.1569204e-07 -11.926052 0 724200 -11.926052 -11.926052 -1.4384945e-08 -2.9770863e-08 -3.5498089e-10 -1.3028992e-08 -11.926052 0 724203 -11.926052 -11.926052 3.9420413e-09 4.0138622e-09 1.6673325e-09 6.1449294e-09 -11.926052 0 Loop time of 2.20928 on 1 procs for 988 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9259355711 -11.9260522476 -11.9260522476 Force two-norm initial, final = 0.0646167 4.00706e-12 Force max component initial, final = 0.0409212 2.75658e-12 Final line search alpha, max atom move = 1 2.75658e-12 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0823 | 0.0823 | 0.0823 | 0.0 | 3.73 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.05 Other | | 0.2906 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 724203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724203 -11.919352 -11.919352 73.213012 76.43556 -55.707052 198.91053 -11.919352 0 724300 -11.919842 -11.919842 4.1100089 2.8518454 1.6599698 7.8182116 -11.919842 0 724400 -11.919843 -11.919843 -0.016636295 0.14825194 -0.12389562 -0.074265206 -11.919843 0 724500 -11.919843 -11.919843 -0.0021481507 0.046256586 -0.017096956 -0.035604083 -11.919843 0 724600 -11.919843 -11.919843 0.014644973 0.0091992987 -0.0183773 0.053112921 -11.919843 0 724700 -11.919843 -11.919843 -0.0014246647 -0.0029266767 -0.0027564693 0.0014091519 -11.919843 0 724800 -11.919843 -11.919843 -9.4379399e-05 -0.00013301734 -8.7232495e-05 -6.2888357e-05 -11.919843 0 724880 -11.919843 -11.919843 1.1832931e-06 1.7133652e-06 -4.3784609e-06 6.214975e-06 -11.919843 0 Loop time of 1.72648 on 1 procs for 677 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 = -11.9193519264 -11.919842855 -11.919842855 Force two-norm initial, final = 0.105607 4.82564e-09 Force max component initial, final = 0.0892486 2.78829e-09 Final line search alpha, max atom move = 1 2.78829e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4689 | 1.4689 | 1.4689 | 0.0 | 85.08 Neigh | 0.012207 | 0.012207 | 0.012207 | 0.0 | 0.71 Comm | 0.056932 | 0.056932 | 0.056932 | 0.0 | 3.30 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.1875 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 8 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 : 724880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724880 -11.910197 -11.910197 105.15167 63.508638 -41.001878 292.94824 -11.910197 0 724900 -11.911108 -11.911108 -14.183093 -20.202282 1.0914957 -23.438493 -11.911108 0 725000 -11.911192 -11.911192 -0.03112351 -0.13213632 0.04541533 -0.0066495364 -11.911192 0 725100 -11.911192 -11.911192 -0.19765892 -0.22889727 -0.084472774 -0.27960673 -11.911192 0 725200 -11.911192 -11.911192 -0.091692398 -0.21078126 0.0049160466 -0.069211976 -11.911192 0 725300 -11.911193 -11.911193 0.12837481 0.20620163 0.065846346 0.11307645 -11.911193 0 725400 -11.911193 -11.911193 0.0026910292 0.0021972884 4.8065532e-05 0.0058277338 -11.911193 0 725500 -11.911193 -11.911193 -2.036224e-06 -6.0222603e-06 -1.2974061e-05 1.2887649e-05 -11.911193 0 725588 -11.911193 -11.911193 -3.5262447e-08 -3.5786878e-08 -3.6355064e-08 -3.36454e-08 -11.911193 0 Loop time of 1.82617 on 1 procs for 708 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9101973222 -11.9111925145 -11.9111925145 Force two-norm initial, final = 0.146229 1.04429e-10 Force max component initial, final = 0.131485 1.84315e-11 Final line search alpha, max atom move = 0.5 9.21574e-12 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 82.81 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 1.37 Comm | 0.068245 | 0.068245 | 0.068245 | 0.0 | 3.74 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.05 Other | | 0.2196 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 6 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 : 725588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725588 -11.899887 -11.899887 124.21536 46.049088 -27.10193 353.69893 -11.899887 0 725600 -11.901005 -11.901005 3.3673572 67.319806 -65.980166 8.7624307 -11.901005 0 725700 -11.901252 -11.901252 3.0749858 -0.12879837 6.0595915 3.2941642 -11.901252 0 725800 -11.901253 -11.901253 -0.35414863 0.55309661 0.076077317 -1.6916198 -11.901253 0 725900 -11.901254 -11.901254 -0.032437024 0.27125056 -0.4474698 0.07890817 -11.901254 0 726000 -11.901254 -11.901254 0.0081095465 0.0094567422 0.0084747834 0.0063971139 -11.901254 0 726100 -11.901254 -11.901254 0.00060008551 0.000426764 3.0176094e-05 0.0013433164 -11.901254 0 726105 -11.901254 -11.901254 -3.2906553e-05 -0.0001606988 4.2886897e-05 1.9092248e-05 -11.901254 0 Loop time of 1.11514 on 1 procs for 517 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 = -11.8998865215 -11.9012536334 -11.9012536334 Force two-norm initial, final = 0.173112 9.53121e-08 Force max component initial, final = 0.158829 7.22103e-08 Final line search alpha, max atom move = 1 7.22103e-08 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8709 | 0.8709 | 0.8709 | 0.0 | 78.10 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 1.17 Comm | 0.065799 | 0.065799 | 0.065799 | 0.0 | 5.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.1646 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 10 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 : 726105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726105 -11.889562 -11.889562 131.10397 29.732103 -16.184267 379.76407 -11.889562 0 726200 -11.891069 -11.891069 5.4147449 -3.3889353 5.5281382 14.105032 -11.891069 0 726300 -11.891072 -11.891072 -1.2544736 -0.14628634 -0.96265696 -2.6544774 -11.891072 0 726400 -11.891072 -11.891072 -0.071857498 -0.013468881 -0.16244611 -0.039657507 -11.891072 0 726500 -11.891072 -11.891072 -7.7544384e-05 -0.012138044 -0.012129276 0.024034687 -11.891072 0 726600 -11.891072 -11.891072 0.00060279949 0.0039001517 -0.0010087951 -0.0010829582 -11.891072 0 726700 -11.891072 -11.891072 8.6533059e-05 0.00045034573 0.00015050427 -0.00034125083 -11.891072 0 726800 -11.891072 -11.891072 -2.445971e-08 -1.0409485e-06 9.3715322e-06 -8.4039628e-06 -11.891072 0 726900 -11.891072 -11.891072 7.313595e-07 2.6789923e-08 8.7777928e-07 1.2895093e-06 -11.891072 0 726974 -11.891072 -11.891072 9.0384157e-08 -6.6446227e-08 -2.2039813e-07 5.5799682e-07 -11.891072 0 Loop time of 1.63491 on 1 procs for 869 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 = -11.8895616286 -11.8910720906 -11.8910720906 Force two-norm initial, final = 0.184249 2.74731e-10 Force max component initial, final = 0.170633 2.50692e-10 Final line search alpha, max atom move = 1 2.50692e-10 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 83.62 Neigh | 0.01187 | 0.01187 | 0.01187 | 0.0 | 0.73 Comm | 0.061678 | 0.061678 | 0.061678 | 0.0 | 3.77 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1931 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 10 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 : 726974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726974 -11.879927 -11.879927 124.28711 10.445571 -9.2478963 371.66365 -11.879927 0 727000 -11.881243 -11.881243 11.544256 15.13514 10.095433 9.4021953 -11.881243 0 727100 -11.881352 -11.881352 0.65537425 0.69571533 0.65926422 0.61114319 -11.881352 0 727200 -11.881352 -11.881352 0.34025349 -0.04875806 -0.16389209 1.2334106 -11.881352 0 727300 -11.881352 -11.881352 -0.074390967 -0.21123635 -0.20577704 0.1938405 -11.881352 0 727400 -11.881352 -11.881352 -0.0045618069 -0.021097007 0.0099278688 -0.0025162823 -11.881352 0 727500 -11.881352 -11.881352 -0.00052280187 -0.0021542798 0.0011689704 -0.00058309616 -11.881352 0 727600 -11.881352 -11.881352 2.6275922e-05 9.5303637e-06 3.9102831e-05 3.0194573e-05 -11.881352 0 727680 -11.881352 -11.881352 -3.5517163e-09 -8.880958e-07 -7.7286453e-07 1.6503052e-06 -11.881352 0 Loop time of 1.58588 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8799266986 -11.8813521407 -11.8813521407 Force two-norm initial, final = 0.179652 4.85152e-09 Force max component initial, final = 0.1671 1.1028e-09 Final line search alpha, max atom move = 0.5 5.51399e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 83.26 Neigh | 0.012577 | 0.012577 | 0.012577 | 0.0 | 0.79 Comm | 0.054417 | 0.054417 | 0.054417 | 0.0 | 3.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1977 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 11 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 : 727680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727680 -11.87125 -11.87125 114.53668 0.0051429904 -4.7038784 348.30879 -11.87125 0 727700 -11.87237 -11.87237 -7.295253 9.547445 -8.9940553 -22.439149 -11.87237 0 727800 -11.872486 -11.872486 2.6296689 -5.1108608 7.8468675 5.153 -11.872486 0 727900 -11.872487 -11.872487 -0.16309845 -0.68749118 -0.065989838 0.26418566 -11.872487 0 728000 -11.872487 -11.872487 -0.027125719 0.020105598 -0.26073426 0.1592515 -11.872487 0 728100 -11.872487 -11.872487 0.008837633 0.0086276196 0.0098598075 0.0080254718 -11.872487 0 728200 -11.872487 -11.872487 -0.00036293071 -0.00037222289 -0.00039991081 -0.00031665842 -11.872487 0 728300 -11.872487 -11.872487 0.00010738152 0.00013270057 0.0001098406 7.9603393e-05 -11.872487 0 728387 -11.872487 -11.872487 -1.5349194e-05 -1.5788009e-05 3.4693429e-06 -3.3728916e-05 -11.872487 0 Loop time of 1.31985 on 1 procs for 707 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8712504397 -11.8724868525 -11.8724868525 Force two-norm initial, final = 0.16798 1.68857e-08 Force max component initial, final = 0.156699 1.51736e-08 Final line search alpha, max atom move = 1 1.51736e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 82.33 Neigh | 0.011139 | 0.011139 | 0.011139 | 0.0 | 0.84 Comm | 0.054181 | 0.054181 | 0.054181 | 0.0 | 4.11 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.167 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 9 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 : 728387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728387 -11.863653 -11.863653 102.58457 -5.7771961 -1.8178533 315.34876 -11.863653 0 728400 -11.864501 -11.864501 72.140766 82.715185 57.972298 75.734815 -11.864501 0 728500 -11.864657 -11.864657 -1.7170025 -2.8209006 -0.66296484 -1.667142 -11.864657 0 728600 -11.864662 -11.864662 -0.84985523 -1.9623666 -0.63883104 0.051631944 -11.864662 0 728700 -11.864662 -11.864662 -0.065600938 0.1172345 -0.28415497 -0.029882349 -11.864662 0 728800 -11.864662 -11.864662 0.00035260862 0.00055264829 -0.00027070547 0.00077588304 -11.864662 0 728900 -11.864662 -11.864662 5.1267778e-05 4.2640117e-05 4.8031734e-05 6.3131482e-05 -11.864662 0 729000 -11.864662 -11.864662 -1.0469858e-09 -1.4418488e-08 -1.2321766e-08 2.3599296e-08 -11.864662 0 729091 -11.864662 -11.864662 1.7388325e-09 1.0110672e-09 2.4871329e-09 1.7182974e-09 -11.864662 0 Loop time of 1.95619 on 1 procs for 704 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 = -11.8636531812 -11.8646618258 -11.8646618258 Force two-norm initial, final = 0.151815 1.44772e-12 Force max component initial, final = 0.141958 1.12018e-12 Final line search alpha, max atom move = 1 1.12018e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 85.50 Neigh | 0.0040381 | 0.0040381 | 0.0040381 | 0.0 | 0.21 Comm | 0.074647 | 0.074647 | 0.074647 | 0.0 | 3.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.2039 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 4 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 : 729091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729091 -11.86496 -11.86496 -3.4945607 -0.82572618 1.2865967 -10.944553 -11.86496 0 729100 -11.864961 -11.864961 -0.051553741 0.090339136 -0.046783216 -0.19821714 -11.864961 0 729200 -11.864962 -11.864962 0.0020790959 -0.0026418672 0.012082522 -0.0032033672 -11.864962 0 729300 -11.864962 -11.864962 3.9556212e-05 -8.0521835e-05 3.0959387e-05 0.00016823108 -11.864962 0 729400 -11.864962 -11.864962 2.9301832e-07 1.55633e-07 3.2427683e-07 3.9914513e-07 -11.864962 0 729460 -11.864962 -11.864962 8.8252645e-11 -6.5726892e-10 6.5340416e-10 2.686227e-10 -11.864962 0 Loop time of 0.85312 on 1 procs for 369 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8649601535 -11.8649615591 -11.8649615591 Force two-norm initial, final = 0.00530771 2.44412e-12 Force max component initial, final = 0.00492964 7.76017e-13 Final line search alpha, max atom move = 1 7.76017e-13 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71369 | 0.71369 | 0.71369 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036215 | 0.036215 | 0.036215 | 0.0 | 4.24 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.05 Other | | 0.1027 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 729460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729460 -11.857446 -11.857446 88.720634 -9.9836015 -0.26606881 276.41157 -11.857446 0 729500 -11.858194 -11.858194 23.075083 31.948946 20.253837 17.022464 -11.858194 0 729600 -11.858221 -11.858221 0.15715394 -1.1756711 0.38592205 1.2612109 -11.858221 0 729700 -11.858221 -11.858221 0.010951776 -0.00271109 0.022796295 0.012770122 -11.858221 0 729800 -11.858221 -11.858221 3.8404879e-05 -0.00021174308 0.00010677711 0.0002201806 -11.858221 0 729900 -11.858221 -11.858221 -5.2730371e-07 -5.3795887e-07 -1.9242032e-07 -8.5153195e-07 -11.858221 0 730000 -11.858221 -11.858221 5.6501759e-09 1.6488234e-08 -3.2291366e-08 3.275366e-08 -11.858221 0 730083 -11.858221 -11.858221 2.2495379e-09 -7.485255e-10 1.2289789e-09 6.2681603e-09 -11.858221 0 Loop time of 1.29856 on 1 procs for 623 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 = -11.8574462209 -11.8582207366 -11.8582207366 Force two-norm initial, final = 0.132931 3.08305e-12 Force max component initial, final = 0.124498 2.82322e-12 Final line search alpha, max atom move = 1 2.82322e-12 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 85.42 Neigh | 0.008189 | 0.008189 | 0.008189 | 0.0 | 0.63 Comm | 0.05392 | 0.05392 | 0.05392 | 0.0 | 4.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.1263 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 6 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 : 730083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730083 -11.851969 -11.851969 74.216252 -12.784445 0.49238226 234.94082 -11.851969 0 730100 -11.852466 -11.852466 17.462059 4.4192025 32.41551 15.551464 -11.852466 0 730200 -11.852535 -11.852535 -1.4636726 -2.7014417 -1.2050259 -0.4845503 -11.852535 0 730300 -11.852535 -11.852535 0.098862239 -0.82928578 0.66597131 0.45990119 -11.852535 0 730400 -11.852535 -11.852535 -0.1645206 0.032024737 0.13712627 -0.6627128 -11.852535 0 730500 -11.852535 -11.852535 0.0010746896 0.0084319556 0.0037952456 -0.0090031325 -11.852535 0 730600 -11.852535 -11.852535 -0.0029571168 -0.0023581658 -0.00079639801 -0.0057167865 -11.852535 0 730700 -11.852535 -11.852535 -3.2074679e-05 -8.737243e-05 -3.8790124e-05 2.9938517e-05 -11.852535 0 730790 -11.852535 -11.852535 -4.3672483e-09 -8.9191236e-09 9.6185777e-08 -1.003684e-07 -11.852535 0 Loop time of 1.28089 on 1 procs for 707 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8519689515 -11.8525354372 -11.8525354372 Force two-norm initial, final = 0.112993 2.17281e-09 Force max component initial, final = 0.105874 5.80916e-10 Final line search alpha, max atom move = 0.5 2.90458e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045686 | 0.045686 | 0.045686 | 0.0 | 3.57 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.1523 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730790 -11.847465 -11.847465 60.245417 -13.8736 0.29196144 194.31789 -11.847465 0 730800 -11.84778 -11.84778 -4.4950156 -0.37879351 -4.1621247 -8.9441285 -11.84778 0 730900 -11.847856 -11.847856 -0.68353654 -1.2099436 0.11806969 -0.95873574 -11.847856 0 731000 -11.847857 -11.847857 -0.25992375 -0.49498592 -0.2620538 -0.022731536 -11.847857 0 731100 -11.847857 -11.847857 -0.33651376 -0.53800408 0.10107644 -0.57261363 -11.847857 0 731200 -11.847857 -11.847857 -0.040714269 0.1145615 -0.1258808 -0.11082351 -11.847857 0 731300 -11.847857 -11.847857 -0.047499498 -0.010302438 -0.067358283 -0.064837772 -11.847857 0 731400 -11.847857 -11.847857 -0.0057066834 0.0076920576 -0.023638866 -0.0011732421 -11.847857 0 731500 -11.847857 -11.847857 -0.00053079639 -0.00042147477 -0.00019958906 -0.00097132535 -11.847857 0 731600 -11.847857 -11.847857 -1.1042511e-05 2.1914317e-06 -2.4902546e-05 -1.0416417e-05 -11.847857 0 731635 -11.847857 -11.847857 2.7869461e-06 -4.1093831e-06 9.4935245e-06 2.9766969e-06 -11.847857 0 Loop time of 2.15953 on 1 procs for 845 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.847465077 -11.8478573072 -11.8478573072 Force two-norm initial, final = 0.0934745 4.9593e-09 Force max component initial, final = 0.0876068 4.28153e-09 Final line search alpha, max atom move = 1 4.28153e-09 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8401 | 1.8401 | 1.8401 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081011 | 0.081011 | 0.081011 | 0.0 | 3.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.2372 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 731635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731635 -11.843883 -11.843883 48.022937 -12.457759 1.3321465 155.19442 -11.843883 0 731700 -11.844133 -11.844133 2.3056058 4.2990893 2.9731396 -0.35541155 -11.844133 0 731800 -11.844136 -11.844136 0.14007061 0.38040718 -0.2979893 0.33779395 -11.844136 0 731900 -11.844136 -11.844136 0.021006765 0.104765 0.026906636 -0.068651338 -11.844136 0 732000 -11.844136 -11.844136 0.00091614614 -0.00042849053 0.0053870055 -0.0022100766 -11.844136 0 732100 -11.844136 -11.844136 -0.00042615687 -0.0030841144 0.0010170185 0.00078862524 -11.844136 0 732186 -11.844136 -11.844136 -6.0265156e-05 1.8366845e-05 -0.00019953817 3.7585791e-07 -11.844136 0 Loop time of 1.26194 on 1 procs for 551 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8438827176 -11.8441362255 -11.8441362255 Force two-norm initial, final = 0.0746518 9.44216e-08 Force max component initial, final = 0.0699946 9.00189e-08 Final line search alpha, max atom move = 1 9.00189e-08 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037118 | 0.037118 | 0.037118 | 0.0 | 2.94 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.124 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732186 -11.84117 -11.84117 36.517557 -9.24475 1.0755335 117.72189 -11.84117 0 732200 -11.841296 -11.841296 -21.570983 -23.773919 -25.314583 -15.624448 -11.841296 0 732300 -11.841317 -11.841317 -0.24961383 0.37013668 0.17811853 -1.2970967 -11.841317 0 732400 -11.841317 -11.841317 0.1373525 0.89737413 0.093788476 -0.57910511 -11.841317 0 732500 -11.841318 -11.841318 0.028474781 -0.11102055 -0.014650453 0.21109535 -11.841318 0 732600 -11.841318 -11.841318 0.030933416 -0.0024432599 -0.096428331 0.19167184 -11.841318 0 732700 -11.841318 -11.841318 0.032875365 0.049823322 0.026022185 0.022780589 -11.841318 0 732800 -11.841318 -11.841318 -1.8240836e-05 -1.9015711e-05 3.5832621e-05 -7.1539418e-05 -11.841318 0 732900 -11.841318 -11.841318 1.389836e-05 1.0761298e-05 3.6996029e-06 2.7234178e-05 -11.841318 0 732935 -11.841318 -11.841318 2.7226034e-07 4.0270058e-07 2.5322193e-07 1.608585e-07 -11.841318 0 Loop time of 1.67363 on 1 procs for 749 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8411698598 -11.8413175517 -11.8413175517 Force two-norm initial, final = 0.0565796 7.91441e-10 Force max component initial, final = 0.0531104 1.81726e-10 Final line search alpha, max atom move = 0.5 9.0863e-11 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3666 | 1.3666 | 1.3666 | 0.0 | 81.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072911 | 0.072911 | 0.072911 | 0.0 | 4.36 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.233 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732935 -11.839288 -11.839288 24.149476 -7.9829677 0.074943044 80.356451 -11.839288 0 733000 -11.839358 -11.839358 0.74500207 -0.37090002 4.6306584 -2.0247522 -11.839358 0 733100 -11.839359 -11.839359 0.19089081 -0.068118826 0.14640102 0.49439025 -11.839359 0 733200 -11.839359 -11.839359 0.047369358 0.11357138 -0.027599467 0.056136161 -11.839359 0 733300 -11.839359 -11.839359 -0.0052972187 -0.0072483766 -0.004380645 -0.0042626345 -11.839359 0 733400 -11.839359 -11.839359 -0.0013179067 -0.0018670081 -0.00066271597 -0.001423996 -11.839359 0 733500 -11.839359 -11.839359 -4.0147473e-06 -5.763916e-06 -5.1621207e-06 -1.1182051e-06 -11.839359 0 733600 -11.839359 -11.839359 -1.2808859e-08 -4.3825083e-08 1.4521659e-08 -9.123152e-09 -11.839359 0 733700 -11.839359 -11.839359 1.7658457e-09 5.6893994e-09 -3.3199191e-09 2.9280567e-09 -11.839359 0 733711 -11.839359 -11.839359 -2.8691893e-09 -3.1320415e-09 4.8619428e-09 -1.0337469e-08 -11.839359 0 Loop time of 1.86465 on 1 procs for 776 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8392877844 -11.8393587343 -11.8393587343 Force two-norm initial, final = 0.0387126 6.34742e-12 Force max component initial, final = 0.0362617 4.66491e-12 Final line search alpha, max atom move = 1 4.66491e-12 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 80.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06747 | 0.06747 | 0.06747 | 0.0 | 3.62 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.288 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733711 -11.838214 -11.838214 13.362465 -4.5301713 -0.58252641 45.200092 -11.838214 0 733800 -11.838237 -11.838237 0.057125042 0.54648839 -0.2606312 -0.11448206 -11.838237 0 733900 -11.838237 -11.838237 -0.0014237482 0.00020304892 0.000116865 -0.0045911585 -11.838237 0 734000 -11.838237 -11.838237 -0.00016866092 -7.3014162e-05 -0.00024736501 -0.00018560358 -11.838237 0 734066 -11.838237 -11.838237 -8.3570746e-09 -5.1275878e-07 7.0347747e-07 -2.1578991e-07 -11.838237 0 Loop time of 0.714508 on 1 procs for 355 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8382139824 -11.8382372122 -11.8382372122 Force two-norm initial, final = 0.0218058 3.77298e-09 Force max component initial, final = 0.0204004 9.26729e-10 Final line search alpha, max atom move = 0.5 4.63364e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61452 | 0.61452 | 0.61452 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 3.39 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.07517 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734066 -11.837927 -11.837927 4.3063605 0.32449275 -0.40801737 13.002606 -11.837927 0 734100 -11.837929 -11.837929 0.13687257 0.26121016 -0.047289398 0.19669694 -11.837929 0 734200 -11.837929 -11.837929 0.013230369 7.2566359e-05 0.023378407 0.016240135 -11.837929 0 734300 -11.837929 -11.837929 0.0023531242 0.0045116418 0.0055942386 -0.0030465077 -11.837929 0 734355 -11.837929 -11.837929 -0.00019800695 0.00017425256 -0.00028881951 -0.00047945389 -11.837929 0 Loop time of 0.668898 on 1 procs for 289 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 = -11.8379273757 -11.8379292308 -11.8379292308 Force two-norm initial, final = 0.00622012 3.46107e-07 Force max component initial, final = 0.00586908 2.16415e-07 Final line search alpha, max atom move = 1 2.16415e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56397 | 0.56397 | 0.56397 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048849 | 0.048849 | 0.048849 | 0.0 | 7.30 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.05567 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734355 -11.838421 -11.838421 -6.1361284 1.7310237 -0.098943727 -20.040465 -11.838421 0 734400 -11.838425 -11.838425 1.6266079 1.0244839 1.541979 2.3133609 -11.838425 0 734500 -11.838425 -11.838425 -0.046758349 -0.043662348 -0.058179946 -0.038432753 -11.838425 0 734579 -11.838425 -11.838425 0.0077517311 0.0079776944 0.0086602206 0.0066172782 -11.838425 0 Loop time of 0.36506 on 1 procs for 224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8384205492 -11.83842513 -11.83842513 Force two-norm initial, final = 0.00962905 6.11771e-06 Force max component initial, final = 0.00904607 3.90899e-06 Final line search alpha, max atom move = 1 3.90899e-06 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30926 | 0.30926 | 0.30926 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.06 Other | | 0.04169 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734579 -11.839701 -11.839701 -15.944756 4.4780729 -0.92643016 -51.385911 -11.839701 0 734600 -11.839729 -11.839729 2.5266479 1.6559092 4.9565424 0.96749213 -11.839729 0 734700 -11.839732 -11.839732 -0.18188423 -0.067198089 -0.78552809 0.30707348 -11.839732 0 734800 -11.839732 -11.839732 -0.10209242 -0.065887849 -0.052153449 -0.18823596 -11.839732 0 734900 -11.839732 -11.839732 0.015436238 0.033355616 0.017374565 -0.0044214667 -11.839732 0 735000 -11.839732 -11.839732 -0.00050263161 -0.0064097982 -0.005690752 0.010592655 -11.839732 0 735100 -11.839732 -11.839732 0.00052862934 0.001530538 0.0015961605 -0.0015408105 -11.839732 0 735200 -11.839732 -11.839732 -0.00062653959 -0.0010603744 -0.0010490446 0.00022980026 -11.839732 0 735225 -11.839732 -11.839732 -0.00048595209 -0.00054562789 -0.00055291565 -0.00035931274 -11.839732 0 Loop time of 1.13179 on 1 procs for 646 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 = -11.8397011886 -11.8397324554 -11.8397324554 Force two-norm initial, final = 0.0247306 3.99124e-07 Force max component initial, final = 0.0231941 2.49545e-07 Final line search alpha, max atom move = 1 2.49545e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97761 | 0.97761 | 0.97761 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037546 | 0.037546 | 0.037546 | 0.0 | 3.32 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.1158 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735225 -11.841799 -11.841799 -25.074554 7.0925325 0.13923531 -82.45543 -11.841799 0 735300 -11.841878 -11.841878 3.0761241 -0.73144301 4.4565544 5.5032608 -11.841878 0 735400 -11.841881 -11.841881 0.84272325 1.4401486 0.67480945 0.41321176 -11.841881 0 735500 -11.841881 -11.841881 0.16376102 0.10693525 0.24820123 0.13614657 -11.841881 0 735600 -11.841881 -11.841881 0.0082453804 0.019946397 -0.0051338585 0.0099236023 -11.841881 0 735700 -11.841881 -11.841881 0.0057115753 0.0083482778 0.00041719351 0.0083692545 -11.841881 0 735800 -11.841881 -11.841881 0.0001393351 0.00017497028 0.00010362137 0.00013941366 -11.841881 0 735900 -11.841881 -11.841881 3.3714474e-05 5.7757214e-05 4.685223e-05 -3.4660209e-06 -11.841881 0 735931 -11.841881 -11.841881 5.9650616e-10 -6.3588173e-08 -9.4775967e-08 1.6015366e-07 -11.841881 0 Loop time of 1.23234 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.841799347 -11.8418811335 -11.8418811335 Force two-norm initial, final = 0.0396725 8.12992e-10 Force max component initial, final = 0.0372137 1.69035e-10 Final line search alpha, max atom move = 0.5 8.45175e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 84.03 Neigh | 0.0047493 | 0.0047493 | 0.0047493 | 0.0 | 0.39 Comm | 0.056698 | 0.056698 | 0.056698 | 0.0 | 4.60 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.1344 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 4 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 : 735931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735931 -11.844742 -11.844742 -36.086195 8.3912973 -1.9208924 -114.72899 -11.844742 0 736000 -11.844899 -11.844899 0.06436585 1.0223087 -1.2549643 0.42575313 -11.844899 0 736100 -11.844901 -11.844901 0.036223261 0.2080393 -0.0094684544 -0.089901061 -11.844901 0 736200 -11.844901 -11.844901 -0.0022106461 -0.0046348929 0.0004325363 -0.0024295816 -11.844901 0 736300 -11.844901 -11.844901 -6.0561712e-05 7.5957139e-05 -3.1984672e-05 -0.0002256576 -11.844901 0 736400 -11.844901 -11.844901 -0.00010396426 4.9148324e-05 -0.00010625978 -0.00025478132 -11.844901 0 736500 -11.844901 -11.844901 -4.7823017e-06 1.8655744e-06 -3.0749948e-06 -1.3137485e-05 -11.844901 0 736600 -11.844901 -11.844901 -5.1569075e-07 7.8412688e-08 -4.9323827e-07 -1.1322467e-06 -11.844901 0 736700 -11.844901 -11.844901 1.5148343e-07 2.5250341e-07 9.203901e-09 1.9274298e-07 -11.844901 0 736762 -11.844901 -11.844901 4.2209294e-10 5.0342706e-10 -1.2325916e-10 8.8611094e-10 -11.844901 0 Loop time of 1.58825 on 1 procs for 831 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 = -11.8447418502 -11.8449007517 -11.8449007517 Force two-norm initial, final = 0.0550984 5.21484e-13 Force max component initial, final = 0.05177 3.99843e-13 Final line search alpha, max atom move = 1 3.99843e-13 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 83.69 Neigh | 0.021385 | 0.021385 | 0.021385 | 0.0 | 1.35 Comm | 0.056252 | 0.056252 | 0.056252 | 0.0 | 3.54 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1804 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 9 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 : 736762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736762 -11.848572 -11.848572 -45.025614 10.670481 -0.99713037 -144.75019 -11.848572 0 736800 -11.848817 -11.848817 5.1120713 -0.71536474 -0.44808133 16.49966 -11.848817 0 736900 -11.848831 -11.848831 -0.84921709 1.1603797 -1.4514451 -2.256586 -11.848831 0 737000 -11.848831 -11.848831 -0.18608511 -0.89377867 0.24494678 0.090576568 -11.848831 0 737100 -11.848832 -11.848832 0.2772922 0.4975674 -0.025988004 0.36029721 -11.848832 0 737200 -11.848832 -11.848832 0.00028904964 -0.0018896213 0.0042101805 -0.0014534103 -11.848832 0 737300 -11.848832 -11.848832 4.2749601e-06 -7.6337466e-05 7.1693483e-05 1.7468864e-05 -11.848832 0 737400 -11.848832 -11.848832 -9.1561075e-07 -1.1455093e-06 -4.1965696e-07 -1.181666e-06 -11.848832 0 737491 -11.848832 -11.848832 -2.026733e-09 -6.1262273e-11 -6.2634336e-09 2.444968e-10 -11.848832 0 Loop time of 1.78032 on 1 procs for 729 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 = -11.8485721382 -11.848831622 -11.848831622 Force two-norm initial, final = 0.0695699 5.12944e-12 Force max component initial, final = 0.0652998 2.82475e-12 Final line search alpha, max atom move = 1 2.82475e-12 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 83.03 Neigh | 0.0098891 | 0.0098891 | 0.0098891 | 0.0 | 0.56 Comm | 0.085253 | 0.085253 | 0.085253 | 0.0 | 4.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.2059 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 8 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 : 737491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737491 -11.853342 -11.853342 -54.917967 10.742906 -0.35098184 -175.14583 -11.853342 0 737500 -11.853607 -11.853607 -41.87525 -49.859556 -22.756689 -53.009507 -11.853607 0 737600 -11.853728 -11.853728 -2.7910048 0.55552058 -7.486181 -1.4423539 -11.853728 0 737700 -11.853729 -11.853729 -0.5758286 -1.1567868 -0.16778289 -0.40291611 -11.853729 0 737800 -11.85373 -11.85373 -0.066959287 -0.16167163 -0.081003323 0.041797091 -11.85373 0 737900 -11.85373 -11.85373 -0.019523357 0.052896108 -0.0041254017 -0.10734078 -11.85373 0 738000 -11.85373 -11.85373 -0.0010000009 0.0033000485 -0.00045459303 -0.0058454582 -11.85373 0 738100 -11.85373 -11.85373 -8.7661236e-05 -9.5239776e-05 0.0001551419 -0.00032288583 -11.85373 0 738197 -11.85373 -11.85373 -3.1913271e-10 -1.8799072e-07 1.3581658e-07 5.1216735e-08 -11.85373 0 Loop time of 2.26761 on 1 procs for 706 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8533420565 -11.8537297293 -11.8537297293 Force two-norm initial, final = 0.0841495 1.77984e-09 Force max component initial, final = 0.0789862 3.74255e-10 Final line search alpha, max atom move = 0.5 1.87127e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8586 | 1.8586 | 1.8586 | 0.0 | 81.96 Neigh | 0.037416 | 0.037416 | 0.037416 | 0.0 | 1.65 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 4.92 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.2591 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 13 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 : 738197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738197 -11.859106 -11.859106 -64.653251 10.533801 -0.11757368 -204.37598 -11.859106 0 738200 -11.85925 -11.85925 -30.507017 -190.01838 -135.67286 234.17018 -11.85925 0 738300 -11.859646 -11.859646 -0.90078526 -0.83161679 -1.5346759 -0.33606311 -11.859646 0 738400 -11.859647 -11.859647 0.0086602316 0.023821826 -0.0042616225 0.0064204915 -11.859647 0 738500 -11.859647 -11.859647 0.005829942 0.013644822 0.0029937471 0.00085125739 -11.859647 0 738600 -11.859647 -11.859647 0.0028524076 -0.031301457 0.016366212 0.023492468 -11.859647 0 738700 -11.859647 -11.859647 0.00018507123 0.00031405498 0.00036052055 -0.00011936185 -11.859647 0 738800 -11.859647 -11.859647 -2.9347154e-05 -6.0900047e-05 1.5504626e-05 -4.2646042e-05 -11.859647 0 738900 -11.859647 -11.859647 -2.1072874e-07 -4.5766359e-07 -1.4686602e-07 -2.7656616e-08 -11.859647 0 739000 -11.859647 -11.859647 -2.1529352e-08 -1.192191e-07 1.7600355e-08 3.7030691e-08 -11.859647 0 739100 -11.859647 -11.859647 -5.43335e-10 -3.4795141e-09 -2.2062235e-10 2.0701314e-09 -11.859647 0 739153 -11.859647 -11.859647 -5.2548178e-10 -2.2269031e-10 -5.2637156e-10 -8.2738347e-10 -11.859647 0 Loop time of 2.04912 on 1 procs for 956 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 = -11.8591064716 -11.8596473936 -11.8596473936 Force two-norm initial, final = 0.0982299 5.31164e-13 Force max component initial, final = 0.092132 3.72983e-13 Final line search alpha, max atom move = 1 3.72983e-13 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 79.21 Neigh | 0.10388 | 0.10388 | 0.10388 | 0.0 | 5.07 Comm | 0.091783 | 0.091783 | 0.091783 | 0.0 | 4.48 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.05 Other | | 0.229 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 29 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 : 739153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739153 -11.865908 -11.865908 -74.924056 7.8205289 0.18237269 -232.77507 -11.865908 0 739200 -11.866599 -11.866599 -1.4955365 2.9371194 6.7913238 -14.215053 -11.866599 0 739300 -11.866625 -11.866625 -0.15248221 0.24791346 -0.85655369 0.15119359 -11.866625 0 739400 -11.866626 -11.866626 0.028888744 0.046488452 0.0051888486 0.034988931 -11.866626 0 739500 -11.866626 -11.866626 0.022424467 0.024068081 0.025782913 0.017422408 -11.866626 0 739600 -11.866626 -11.866626 0.010014598 0.010768204 0.005962705 0.013312887 -11.866626 0 739700 -11.866626 -11.866626 -0.00047266339 -0.00041334819 -0.00038406701 -0.00062057498 -11.866626 0 739702 -11.866626 -11.866626 6.4289264e-05 1.3865644e-05 7.171624e-05 0.00010728591 -11.866626 0 Loop time of 1.11067 on 1 procs for 549 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8659079542 -11.8666257372 -11.8666257372 Force two-norm initial, final = 0.111892 8.8675e-08 Force max component initial, final = 0.104886 4.83424e-08 Final line search alpha, max atom move = 1 4.83424e-08 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90672 | 0.90672 | 0.90672 | 0.0 | 81.64 Neigh | 0.039595 | 0.039595 | 0.039595 | 0.0 | 3.56 Comm | 0.04659 | 0.04659 | 0.04659 | 0.0 | 4.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.117 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 15 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 : 739702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739702 -11.873763 -11.873763 -85.185486 3.4899308 1.4833451 -260.52973 -11.873763 0 739800 -11.874671 -11.874671 -4.4903828 -11.747293 2.9727016 -4.6965569 -11.874671 0 739900 -11.874674 -11.874674 -0.074410725 -0.0068302451 -0.30775494 0.091353012 -11.874674 0 740000 -11.874674 -11.874674 -0.48408991 -0.75620044 -0.53028206 -0.16578724 -11.874674 0 740100 -11.874674 -11.874674 -0.0074114954 -0.017831339 0.0057961379 -0.010199286 -11.874674 0 740200 -11.874674 -11.874674 0.00064995099 0.0013513422 0.00028234384 0.00031616696 -11.874674 0 740291 -11.874674 -11.874674 -1.9360226e-05 1.3025226e-05 -5.0089821e-06 -6.6096923e-05 -11.874674 0 Loop time of 1.69451 on 1 procs for 589 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 = -11.8737634083 -11.8746740494 -11.8746740494 Force two-norm initial, final = 0.125199 4.00878e-08 Force max component initial, final = 0.11733 2.97676e-08 Final line search alpha, max atom move = 1 2.97676e-08 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 84.18 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 0.90 Comm | 0.0548 | 0.0548 | 0.0548 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.1972 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 9 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 : 740291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740291 -11.882624 -11.882624 -92.63739 -2.3903078 3.7665735 -279.28844 -11.882624 0 740300 -11.883367 -11.883367 -76.732182 -62.654214 -51.558526 -115.98381 -11.883367 0 740400 -11.883708 -11.883708 2.7252878 -7.1615154 8.7221906 6.6151881 -11.883708 0 740500 -11.883709 -11.883709 0.0025811148 0.003235918 -0.0032466456 0.007754072 -11.883709 0 740600 -11.883709 -11.883709 6.7206664e-05 6.679133e-05 7.2768675e-05 6.2059987e-05 -11.883709 0 740700 -11.883709 -11.883709 -4.6630235e-05 -1.2228013e-05 -7.6805935e-05 -5.0856756e-05 -11.883709 0 740800 -11.883709 -11.883709 -6.3775135e-07 -7.3204942e-07 -6.4385747e-07 -5.3734717e-07 -11.883709 0 740900 -11.883709 -11.883709 -2.8594801e-07 -4.7494505e-07 -1.7377739e-07 -2.0912158e-07 -11.883709 0 741000 -11.883709 -11.883709 6.8025969e-10 5.6271518e-08 -1.5431236e-07 1.0008163e-07 -11.883709 0 741063 -11.883709 -11.883709 5.0407551e-11 -1.5857367e-09 3.0211244e-09 -1.284165e-09 -11.883709 0 Loop time of 1.67017 on 1 procs for 772 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8826239358 -11.8837091338 -11.8837091338 Force two-norm initial, final = 0.13452 2.5137e-12 Force max component initial, final = 0.125705 1.35902e-12 Final line search alpha, max atom move = 1 1.35902e-12 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 82.76 Neigh | 0.028336 | 0.028336 | 0.028336 | 0.0 | 1.70 Comm | 0.070035 | 0.070035 | 0.070035 | 0.0 | 4.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Other | | 0.1886 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 16 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 : 741063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741063 -11.892284 -11.892284 -98.530364 -11.438005 7.6119427 -291.76503 -11.892284 0 741100 -11.893413 -11.893413 -2.6794927 -25.619261 2.6382761 14.942507 -11.893413 0 741200 -11.893498 -11.893498 0.78276138 0.62832427 1.2489832 0.47097671 -11.893498 0 741300 -11.893498 -11.893498 -0.015191231 0.021019908 -0.0060952738 -0.060498328 -11.893498 0 741400 -11.893498 -11.893498 -0.00036412225 0.00055889935 -0.0004439299 -0.0012073362 -11.893498 0 741453 -11.893498 -11.893498 1.7381575e-06 1.6980685e-06 2.8338008e-05 -2.4821604e-05 -11.893498 0 Loop time of 0.767049 on 1 procs for 390 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.892284456 -11.8934979775 -11.8934979775 Force two-norm initial, final = 0.140865 8.10355e-08 Force max component initial, final = 0.131239 1.95617e-08 Final line search alpha, max atom move = 0.5 9.78086e-09 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63701 | 0.63701 | 0.63701 | 0.0 | 83.05 Neigh | 0.02114 | 0.02114 | 0.02114 | 0.0 | 2.76 Comm | 0.027664 | 0.027664 | 0.027664 | 0.0 | 3.61 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.07 Other | | 0.08062 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 17 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 : 741453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741453 -11.902331 -11.902331 -100.97492 -23.592025 12.325898 -291.65862 -11.902331 0 741500 -11.90353 -11.90353 2.8007056 1.3618717 5.7988597 1.2413855 -11.90353 0 741600 -11.903564 -11.903564 -0.10889607 -0.14049211 0.080888056 -0.26708417 -11.903564 0 741700 -11.903564 -11.903564 0.036623279 -0.010218271 0.043050097 0.077038011 -11.903564 0 741800 -11.903564 -11.903564 1.1193774e-05 -0.0002366667 9.5767743e-05 0.00017448027 -11.903564 0 741900 -11.903564 -11.903564 -2.4182173e-06 -5.159358e-06 -1.5117347e-06 -5.8355917e-07 -11.903564 0 742000 -11.903564 -11.903564 -2.3458869e-07 -1.6795326e-07 -5.7540892e-08 -4.782719e-07 -11.903564 0 742074 -11.903564 -11.903564 -4.9141817e-08 -6.5791069e-08 -9.6870517e-08 1.5236136e-08 -11.903564 0 Loop time of 1.02161 on 1 procs for 621 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 = -11.902331177 -11.9035638196 -11.9035638196 Force two-norm initial, final = 0.141377 5.42257e-11 Force max component initial, final = 0.131108 4.35195e-11 Final line search alpha, max atom move = 1 4.35195e-11 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8573 | 0.8573 | 0.8573 | 0.0 | 83.92 Neigh | 0.012964 | 0.012964 | 0.012964 | 0.0 | 1.27 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 3.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.1119 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 9 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 : 742074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742074 -11.912017 -11.912017 -94.635056 -37.898943 23.157941 -269.16417 -11.912017 0 742100 -11.912997 -11.912997 5.5246053 29.048533 6.0602838 -18.535001 -11.912997 0 742200 -11.913092 -11.913092 0.054566551 -0.16853193 0.55042091 -0.21818932 -11.913092 0 742300 -11.913092 -11.913092 0.093645508 0.11935317 0.062396972 0.099186382 -11.913092 0 742400 -11.913092 -11.913092 -0.015395216 0.050266136 -0.021220474 -0.075231311 -11.913092 0 742500 -11.913092 -11.913092 -3.6418622e-05 5.9985208e-05 -9.2744335e-05 -7.649674e-05 -11.913092 0 742575 -11.913092 -11.913092 2.8114995e-06 1.7707106e-06 4.3013947e-06 2.3623931e-06 -11.913092 0 Loop time of 0.937466 on 1 procs for 501 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 = -11.9120165322 -11.9130924718 -11.9130924718 Force two-norm initial, final = 0.131818 6.9121e-09 Force max component initial, final = 0.120921 1.93122e-09 Final line search alpha, max atom move = 1 1.93122e-09 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78185 | 0.78185 | 0.78185 | 0.0 | 83.40 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 2.57 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 3.69 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.06 Other | | 0.09623 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 18 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 : 742575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742575 -11.920262 -11.920262 -81.147515 -53.985869 34.768676 -224.22535 -11.920262 0 742600 -11.920933 -11.920933 18.220454 29.928312 37.009594 -12.276546 -11.920933 0 742700 -11.920991 -11.920991 -0.25215508 -0.27168254 0.28551147 -0.77029418 -11.920991 0 742800 -11.920992 -11.920992 -0.19976254 -0.70945873 -0.031429926 0.14160103 -11.920992 0 742900 -11.920992 -11.920992 -0.04522933 0.044046467 -0.1432871 -0.036447354 -11.920992 0 743000 -11.920992 -11.920992 0.033391665 0.050466018 0.017307236 0.032401741 -11.920992 0 743100 -11.920992 -11.920992 0.000139766 0.00068119204 -0.0009435172 0.00068162315 -11.920992 0 743124 -11.920992 -11.920992 -0.00082126165 -0.00088399441 -0.00070494227 -0.00087484828 -11.920992 0 Loop time of 0.932868 on 1 procs for 549 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 = -11.9202624991 -11.9209915537 -11.9209915537 Force two-norm initial, final = 0.112321 7.16456e-07 Force max component initial, final = 0.100676 3.96741e-07 Final line search alpha, max atom move = 1 3.96741e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77756 | 0.77756 | 0.77756 | 0.0 | 83.35 Neigh | 0.012189 | 0.012189 | 0.012189 | 0.0 | 1.31 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 3.85 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.07 Other | | 0.1064 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 10 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 : 743124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743124 -11.925863 -11.925863 -56.536583 -70.937814 50.578222 -149.25016 -11.925863 0 743200 -11.926179 -11.926179 1.1348737 0.47991838 1.6826426 1.2420603 -11.926179 0 743300 -11.926182 -11.926182 -0.22139295 0.051410582 -0.099721757 -0.61586768 -11.926182 0 743400 -11.926182 -11.926182 -0.0036110826 -0.008993576 -0.0045407526 0.002701081 -11.926182 0 743500 -11.926182 -11.926182 0.00020686679 -0.00030239123 -0.0026622949 0.0035852865 -11.926182 0 743600 -11.926182 -11.926182 7.3060274e-06 2.6062438e-05 5.5621051e-06 -9.7064611e-06 -11.926182 0 743627 -11.926182 -11.926182 1.264542e-08 -3.225791e-07 -1.5579972e-08 3.7609533e-07 -11.926182 0 Loop time of 0.989725 on 1 procs for 503 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9258633132 -11.9261824279 -11.9261824279 Force two-norm initial, final = 0.0822001 5.55463e-10 Force max component initial, final = 0.0669833 1.68805e-10 Final line search alpha, max atom move = 0.5 8.44023e-11 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83106 | 0.83106 | 0.83106 | 0.0 | 83.97 Neigh | 0.0070798 | 0.0070798 | 0.0070798 | 0.0 | 0.72 Comm | 0.045451 | 0.045451 | 0.045451 | 0.0 | 4.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.1054 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 6 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 : 743627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743627 -11.928058 -11.928058 -20.558397 -72.92286 66.168528 -54.92086 -11.928058 0 743700 -11.928108 -11.928108 -0.56859828 -0.31675659 -0.53466132 -0.85437692 -11.928108 0 743800 -11.928108 -11.928108 0.011189219 -0.15487147 -0.068632581 0.25707171 -11.928108 0 743900 -11.928108 -11.928108 0.00043086893 0.000399655 0.0014800943 -0.00058714254 -11.928108 0 743950 -11.928108 -11.928108 -0.00053481703 0.00040400253 -0.00032299148 -0.0016854622 -11.928108 0 Loop time of 0.533925 on 1 procs for 323 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9280582708 -11.9281084176 -11.9281084176 Force two-norm initial, final = 0.051624 7.97929e-07 Force max component initial, final = 0.0327184 7.56243e-07 Final line search alpha, max atom move = 1 7.56243e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45097 | 0.45097 | 0.45097 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 3.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.07 Other | | 0.06177 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743950 -11.927056 -11.927056 11.43338 -72.276082 75.634102 30.942121 -11.927056 0 744000 -11.927077 -11.927077 1.1449631 -0.84047923 3.2524983 1.0228704 -11.927077 0 744100 -11.927078 -11.927078 0.020332209 0.0038656813 0.043330381 0.013800565 -11.927078 0 744200 -11.927078 -11.927078 0.0025916291 0.0049954856 0.0014590245 0.001320377 -11.927078 0 744300 -11.927078 -11.927078 0.00016967275 0.00026153175 0.00011030736 0.00013717913 -11.927078 0 744400 -11.927078 -11.927078 -5.7864241e-06 2.0219218e-06 1.5854576e-06 -2.0966652e-05 -11.927078 0 744500 -11.927078 -11.927078 1.6320773e-06 6.6744269e-07 7.473033e-07 3.481486e-06 -11.927078 0 744600 -11.927078 -11.927078 -1.363963e-06 -1.3714221e-06 -1.3817642e-06 -1.3387026e-06 -11.927078 0 744700 -11.927078 -11.927078 -3.0525594e-08 -3.5269092e-08 -3.536166e-08 -2.0946029e-08 -11.927078 0 744777 -11.927078 -11.927078 -1.1388447e-08 -1.2281921e-08 -4.1103132e-09 -1.7773107e-08 -11.927078 0 Loop time of 1.69222 on 1 procs for 827 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 = -11.9270559596 -11.927077528 -11.927077528 Force two-norm initial, final = 0.0492878 9.89281e-12 Force max component initial, final = 0.0339315 7.97334e-12 Final line search alpha, max atom move = 1 7.97334e-12 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0632 | 0.0632 | 0.0632 | 0.0 | 3.73 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.06 Other | | 0.2053 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744777 -11.923911 -11.923911 34.929641 -65.191158 77.488505 92.491574 -11.923911 0 744800 -11.924019 -11.924019 0.71865824 -11.570697 15.164546 -1.4378748 -11.924019 0 744900 -11.924029 -11.924029 0.028694844 0.91083044 -0.38909293 -0.43565297 -11.924029 0 745000 -11.924029 -11.924029 0.33346441 0.20005026 0.4971079 0.30323507 -11.924029 0 745100 -11.92403 -11.92403 -0.046202467 -0.02272763 -0.10889888 -0.0069808914 -11.92403 0 745200 -11.92403 -11.92403 -0.0024248373 -0.00031878019 -0.002942062 -0.0040136698 -11.92403 0 745300 -11.92403 -11.92403 -6.1852703e-05 0.00012515842 -0.00015645337 -0.00015426316 -11.92403 0 745400 -11.92403 -11.92403 8.8764291e-06 4.1450741e-05 -7.9477229e-06 -6.8737309e-06 -11.92403 0 745500 -11.92403 -11.92403 1.1995757e-06 7.1449702e-06 -2.4881296e-06 -1.0581135e-06 -11.92403 0 745592 -11.92403 -11.92403 -4.7432418e-07 1.7204355e-08 -7.9043457e-07 -6.4974231e-07 -11.92403 0 Loop time of 1.39009 on 1 procs for 815 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.923911105 -11.9240295253 -11.9240295253 Force two-norm initial, final = 0.0639335 4.63484e-10 Force max component initial, final = 0.0414964 3.54613e-10 Final line search alpha, max atom move = 1 3.54613e-10 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058643 | 0.058643 | 0.058643 | 0.0 | 4.22 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.1537 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745592 -11.919838 -11.919838 49.000711 -52.813872 73.636856 126.17915 -11.919838 0 745600 -11.91998 -11.91998 6.5719347 17.623315 -10.216956 12.309445 -11.91998 0 745700 -11.920038 -11.920038 -0.41120104 -0.70571959 -0.59235028 0.064466746 -11.920038 0 745800 -11.920038 -11.920038 -0.40603423 -0.38526744 -0.39949985 -0.43333541 -11.920038 0 745900 -11.920038 -11.920038 -0.029584354 0.0028617757 -0.036224796 -0.055390041 -11.920038 0 745961 -11.920038 -11.920038 -3.7810219e-05 0.00034710745 -0.00033448941 -0.0001260487 -11.920038 0 Loop time of 0.673383 on 1 procs for 369 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9198377767 -11.9200384715 -11.9200384715 Force two-norm initial, final = 0.0734388 9.5898e-07 Force max component initial, final = 0.0566194 2.40388e-07 Final line search alpha, max atom move = 0.5 1.20194e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55918 | 0.55918 | 0.55918 | 0.0 | 83.04 Neigh | 0.0052717 | 0.0052717 | 0.0052717 | 0.0 | 0.78 Comm | 0.032184 | 0.032184 | 0.032184 | 0.0 | 4.78 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.07 Other | | 0.07618 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 4 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 : 745961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745961 -11.915733 -11.915733 50.96978 -43.761798 63.513775 133.15736 -11.915733 0 746000 -11.915937 -11.915937 2.9389473 -0.71525012 13.800863 -4.2687708 -11.915937 0 746100 -11.915946 -11.915946 0.052058624 -0.30569574 -1.1547349 1.6166065 -11.915946 0 746200 -11.915946 -11.915946 -0.014255675 0.20300838 -0.24095747 -0.0048179388 -11.915946 0 746300 -11.915946 -11.915946 0.0013514166 0.0044689646 0.0068072729 -0.0072219877 -11.915946 0 746334 -11.915946 -11.915946 0.0014996676 0.0012883327 0.0012031073 0.0020075628 -11.915946 0 Loop time of 0.649287 on 1 procs for 373 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 = -11.9157326534 -11.9159462029 -11.9159462029 Force two-norm initial, final = 0.0730635 1.22074e-06 Force max component initial, final = 0.0597641 9.00997e-07 Final line search alpha, max atom move = 1 9.00997e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54756 | 0.54756 | 0.54756 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 3.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.07537 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 746334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746334 -11.912132 -11.912132 43.101799 -34.729224 49.514165 114.52045 -11.912132 0 746400 -11.912297 -11.912297 -0.03950594 -0.44569226 -0.28504346 0.6122179 -11.912297 0 746500 -11.912298 -11.912298 0.14285007 0.003132586 0.13424856 0.29116906 -11.912298 0 746600 -11.912298 -11.912298 -0.00015485132 -1.5526141e-05 -3.5710314e-05 -0.0004133175 -11.912298 0 746700 -11.912298 -11.912298 3.253447e-07 -3.2961939e-06 6.1759497e-06 -1.9037217e-06 -11.912298 0 746800 -11.912298 -11.912298 1.79566e-07 4.0661253e-07 1.8873121e-07 -5.6645759e-08 -11.912298 0 746809 -11.912298 -11.912298 1.8995144e-08 2.9305516e-08 4.2996468e-08 -1.5316551e-08 -11.912298 0 Loop time of 1.20158 on 1 procs for 475 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9121323006 -11.9122975373 -11.9122975373 Force two-norm initial, final = 0.0618647 3.1398e-11 Force max component initial, final = 0.0514119 1.93053e-11 Final line search alpha, max atom move = 1 1.93053e-11 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039631 | 0.039631 | 0.039631 | 0.0 | 3.30 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.1378 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 746809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746809 -11.909304 -11.909304 34.08068 -24.877934 36.496168 90.623806 -11.909304 0 746900 -11.909407 -11.909407 -0.16660274 -0.2495417 0.63771661 -0.88798313 -11.909407 0 747000 -11.909408 -11.909408 -0.11224039 -0.32651011 -0.83011827 0.8199072 -11.909408 0 747100 -11.909408 -11.909408 -0.07079412 0.38618351 -0.012297652 -0.58626822 -11.909408 0 747200 -11.909408 -11.909408 -0.092729807 -0.57901062 -0.11209975 0.41292095 -11.909408 0 747300 -11.909408 -11.909408 -0.016815435 -0.022662646 -0.018190418 -0.0095932424 -11.909408 0 747400 -11.909408 -11.909408 -0.0032825619 0.0021119449 -0.0057876476 -0.006171983 -11.909408 0 747500 -11.909408 -11.909408 1.9868198e-08 0.00010481845 -4.4188565e-05 -6.0570277e-05 -11.909408 0 747544 -11.909408 -11.909408 1.0383522e-05 1.244228e-05 4.8919584e-06 1.3816327e-05 -11.909408 0 Loop time of 1.48323 on 1 procs for 735 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9093043796 -11.909408077 -11.909408077 Force two-norm initial, final = 0.0482264 9.4871e-09 Force max component initial, final = 0.0406923 6.2037e-09 Final line search alpha, max atom move = 1 6.2037e-09 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064348 | 0.064348 | 0.064348 | 0.0 | 4.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1473 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 747544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747544 -11.907418 -11.907418 23.944322 -14.921383 24.504039 62.250309 -11.907418 0 747600 -11.907466 -11.907466 0.030426312 0.41824912 -1.7664785 1.4395083 -11.907466 0 747700 -11.907466 -11.907466 0.23916682 0.32929541 0.11897484 0.26923019 -11.907466 0 747800 -11.907466 -11.907466 -0.00061796161 0.00053432359 0.00095915432 -0.0033473627 -11.907466 0 747899 -11.907466 -11.907466 -4.8193698e-08 -2.3637977e-06 2.7232862e-06 -5.0406953e-07 -11.907466 0 Loop time of 0.866943 on 1 procs for 355 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9074181968 -11.9074661069 -11.9074661069 Force two-norm initial, final = 0.0327456 4.39738e-09 Force max component initial, final = 0.0279566 1.22315e-09 Final line search alpha, max atom move = 0.5 6.11575e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71887 | 0.71887 | 0.71887 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 2.83 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.1231 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747899 -11.906546 -11.906546 10.296943 -8.0053353 10.564639 28.331526 -11.906546 0 747900 -11.906547 -11.906547 -8.2060209 -10.383663 -6.4360365 -7.7983632 -11.906547 0 748000 -11.906557 -11.906557 -0.0550256 -0.12274899 -0.044007321 0.001679513 -11.906557 0 748100 -11.906557 -11.906557 0.01466324 0.026631067 -0.0039956114 0.021354265 -11.906557 0 748200 -11.906557 -11.906557 -3.8188011e-05 0.00020581172 -0.00017082991 -0.00014954584 -11.906557 0 748254 -11.906557 -11.906557 1.6216336e-08 -1.5360272e-06 -8.1691563e-07 2.4015918e-06 -11.906557 0 Loop time of 0.632623 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9065464226 -11.9065568875 -11.9065568875 Force two-norm initial, final = 0.0149881 8.24842e-09 Force max component initial, final = 0.0127252 1.64492e-09 Final line search alpha, max atom move = 0.5 8.22462e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53341 | 0.53341 | 0.53341 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 3.86 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.07 Other | | 0.07425 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748254 -11.906708 -11.906708 -1.9985407 0.22893033 -1.739584 -4.4849684 -11.906708 0 748300 -11.906708 -11.906708 -0.039427037 -0.107041 0.089395798 -0.10063591 -11.906708 0 748400 -11.906708 -11.906708 -0.0042846073 -0.0021405068 -0.0020621842 -0.008651131 -11.906708 0 748500 -11.906708 -11.906708 9.2053703e-05 -0.0030951733 0.0016718712 0.0016994632 -11.906708 0 748600 -11.906708 -11.906708 0.00019971868 0.00030946667 0.00039954315 -0.00010985377 -11.906708 0 748609 -11.906708 -11.906708 -4.6123942e-08 4.6483869e-06 -7.9602823e-06 3.1735236e-06 -11.906708 0 Loop time of 0.638372 on 1 procs for 355 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 = -11.9067082446 -11.9067084747 -11.9067084747 Force two-norm initial, final = 0.00228575 3.70606e-08 Force max component initial, final = 0.00201455 7.94037e-09 Final line search alpha, max atom move = 0.5 3.97018e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53541 | 0.53541 | 0.53541 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 3.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.07 Other | | 0.07717 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748609 -11.907898 -11.907898 -14.161346 8.3269353 -13.793724 -37.01725 -11.907898 0 748700 -11.907916 -11.907916 -0.33355431 -0.030807533 -0.27451389 -0.69534151 -11.907916 0 748800 -11.907916 -11.907916 0.039588109 0.046980351 0.0091257569 0.06265822 -11.907916 0 748900 -11.907916 -11.907916 -0.0048227979 0.031192993 -0.0012564695 -0.044404917 -11.907916 0 749000 -11.907916 -11.907916 0.0008403288 0.0014321406 0.00034507257 0.00074377319 -11.907916 0 749100 -11.907916 -11.907916 1.9250036e-05 5.7205948e-06 5.4558356e-05 -2.5288434e-06 -11.907916 0 749200 -11.907916 -11.907916 -3.3576556e-07 -8.5178498e-07 1.9597041e-07 -3.5148212e-07 -11.907916 0 749300 -11.907916 -11.907916 -4.2501008e-08 3.2448993e-08 -1.2279042e-07 -3.7161595e-08 -11.907916 0 749400 -11.907916 -11.907916 -5.9946845e-10 -1.1968719e-09 1.1533393e-10 -7.1686735e-10 -11.907916 0 749436 -11.907916 -11.907916 -9.7175837e-10 -4.3397165e-10 -7.5702626e-11 -2.4056008e-09 -11.907916 0 Loop time of 1.57657 on 1 procs for 827 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9078982513 -11.9079156089 -11.9079156089 Force two-norm initial, final = 0.0192749 1.17055e-12 Force max component initial, final = 0.0166272 1.08054e-12 Final line search alpha, max atom move = 1 1.08054e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068184 | 0.068184 | 0.068184 | 0.0 | 4.32 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.06 Other | | 0.2239 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 749436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749436 -11.910082 -11.910082 -24.432253 18.575952 -25.54209 -66.33062 -11.910082 0 749500 -11.910138 -11.910138 -0.32679644 -2.5732233 2.8194798 -1.2266459 -11.910138 0 749600 -11.91014 -11.91014 -0.1529701 -0.043771508 -0.5899887 0.17484993 -11.91014 0 749700 -11.91014 -11.91014 0.14384914 0.2056945 0.26567616 -0.039823247 -11.91014 0 749800 -11.91014 -11.91014 0.01086359 -0.012157982 0.018560916 0.026187836 -11.91014 0 749900 -11.91014 -11.91014 -0.00099112578 -0.0013047096 -0.0011560428 -0.00051262491 -11.91014 0 750000 -11.91014 -11.91014 -3.5829937e-06 -4.094699e-06 9.0141871e-06 -1.5668469e-05 -11.91014 0 750026 -11.91014 -11.91014 -3.1682635e-06 -6.4886453e-06 3.6307332e-06 -6.6468783e-06 -11.91014 0 Loop time of 1.25841 on 1 procs for 590 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 = -11.9100815813 -11.9101397107 -11.9101397107 Force two-norm initial, final = 0.0350797 4.87853e-09 Force max component initial, final = 0.0297918 2.98545e-09 Final line search alpha, max atom move = 1 2.98545e-09 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 3.04 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.1455 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 750026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750026 -11.913165 -11.913165 -33.857735 26.304632 -36.767711 -91.110125 -11.913165 0 750100 -11.913278 -11.913278 -0.032308574 -0.70622139 0.02579996 0.58349571 -11.913278 0 750200 -11.913279 -11.913279 -0.12386046 -0.13885324 -0.16498845 -0.06773968 -11.913279 0 750300 -11.913279 -11.913279 -0.00011983027 5.2412023e-05 0.00010058264 -0.00051248548 -11.913279 0 750381 -11.913279 -11.913279 -8.1978348e-10 -4.7288888e-08 3.2067392e-08 1.2762145e-08 -11.913279 0 Loop time of 0.735236 on 1 procs for 355 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9131650634 -11.9132786369 -11.9132786369 Force two-norm initial, final = 0.0486039 2.0702e-09 Force max component initial, final = 0.0409159 4.10548e-10 Final line search alpha, max atom move = 0.5 2.05274e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 3.27 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.06 Other | | 0.08811 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750381 -11.916946 -11.916946 -41.35687 34.017396 -47.93998 -110.14803 -11.916946 0 750400 -11.917098 -11.917098 6.8561824 5.5663519 -0.52458318 15.526778 -11.917098 0 750500 -11.917115 -11.917115 0.17884215 -0.32448034 0.56727766 0.29372913 -11.917115 0 750600 -11.917115 -11.917115 0.029258327 0.046192896 0.013262997 0.028319088 -11.917115 0 750700 -11.917115 -11.917115 0.0010071769 0.0050360201 0.0033881687 -0.0054026582 -11.917115 0 750736 -11.917115 -11.917115 9.9600197e-06 -4.7998413e-05 -0.00012365396 0.00020153244 -11.917115 0 Loop time of 0.628904 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9169455413 -11.9171146867 -11.9171146867 Force two-norm initial, final = 0.0595754 3.29217e-07 Force max component initial, final = 0.0494567 9.04925e-08 Final line search alpha, max atom move = 0.5 4.52463e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52807 | 0.52807 | 0.52807 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 3.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Other | | 0.07586 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750736 -11.921077 -11.921077 -46.068105 42.485586 -58.449842 -122.24006 -11.921077 0 750800 -11.921277 -11.921277 -0.57875696 0.14932737 -0.87293421 -1.012664 -11.921277 0 750900 -11.921279 -11.921279 0.26991384 0.73978018 -0.1563134 0.22627475 -11.921279 0 751000 -11.921279 -11.921279 -9.2164924e-05 -0.00085847647 -0.00010934188 0.00069132358 -11.921279 0 751068 -11.921279 -11.921279 0.00035248808 0.00071245352 -0.00010182575 0.00044683648 -11.921279 0 Loop time of 0.759501 on 1 procs for 332 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 = -11.9210773363 -11.9212794959 -11.9212794959 Force two-norm initial, final = 0.0673738 4.6918e-07 Force max component initial, final = 0.0548743 3.19699e-07 Final line search alpha, max atom move = 1 3.19699e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64162 | 0.64162 | 0.64162 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 2.90 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.05 Other | | 0.09542 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751068 -11.924977 -11.924977 -41.19431 52.961877 -67.278432 -109.26637 -11.924977 0 751100 -11.925142 -11.925142 0.69628387 -0.65682022 0.2324839 2.5131879 -11.925142 0 751200 -11.92515 -11.92515 -0.01140749 0.53562162 -0.36732799 -0.20251611 -11.92515 0 751300 -11.925151 -11.925151 0.098144277 0.11930833 0.56122529 -0.38610078 -11.925151 0 751400 -11.925151 -11.925151 0.11112344 0.27613382 0.1414662 -0.084229711 -11.925151 0 751500 -11.925151 -11.925151 0.013812621 0.0097914645 0.010991297 0.020655101 -11.925151 0 751600 -11.925151 -11.925151 -9.9706841e-05 -0.00070958047 -0.00060852205 0.001018982 -11.925151 0 751700 -11.925151 -11.925151 -0.00053657186 -0.00062456629 -0.00066077096 -0.00032437834 -11.925151 0 751800 -11.925151 -11.925151 6.6337371e-06 7.3181824e-06 -8.5195407e-07 1.3434983e-05 -11.925151 0 751802 -11.925151 -11.925151 -9.9335301e-06 -4.0785676e-05 -7.9628176e-06 1.8947903e-05 -11.925151 0 Loop time of 1.28931 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 = -11.9249772139 -11.9251509311 -11.9251509311 Force two-norm initial, final = 0.0655183 2.37416e-08 Force max component initial, final = 0.0490389 1.8297e-08 Final line search alpha, max atom move = 1 1.8297e-08 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049278 | 0.049278 | 0.049278 | 0.0 | 3.82 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.1557 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 751802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751802 -11.927727 -11.927727 -28.482376 63.12424 -72.879823 -75.691545 -11.927727 0 751900 -11.927815 -11.927815 -0.83089087 -1.3533959 -0.5671281 -0.57214864 -11.927815 0 752000 -11.927815 -11.927815 0.00041628395 -0.0060901067 0.0017646846 0.005574274 -11.927815 0 752100 -11.927815 -11.927815 6.8935034e-06 1.9892765e-06 3.6315565e-05 -1.7624331e-05 -11.927815 0 752145 -11.927815 -11.927815 -1.9701534e-05 -2.1099015e-05 6.4710323e-05 -0.00010271591 -11.927815 0 Loop time of 0.591547 on 1 procs for 343 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 = -11.9277273568 -11.9278154345 -11.9278154345 Force two-norm initial, final = 0.0567912 5.62138e-08 Force max component initial, final = 0.0339635 4.60916e-08 Final line search alpha, max atom move = 1 4.60916e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49896 | 0.49896 | 0.49896 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 3.83 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.07 Other | | 0.06947 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752145 -11.928191 -11.928191 -4.0112926 72.393077 -73.203144 -11.22381 -11.928191 0 752200 -11.928201 -11.928201 -0.0047096482 0.020155308 -0.0052901547 -0.028994097 -11.928201 0 752300 -11.928201 -11.928201 -0.0003323046 8.3976983e-05 -0.001149894 6.9003249e-05 -11.928201 0 752400 -11.928201 -11.928201 -1.1707128e-06 9.3861625e-06 -1.150958e-05 -1.3887204e-06 -11.928201 0 752500 -11.928201 -11.928201 8.6324724e-10 -1.3350474e-08 -2.7206319e-08 4.3146535e-08 -11.928201 0 Loop time of 0.609892 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9281907141 -11.9282012011 -11.9282012011 Force two-norm initial, final = 0.0465113 5.28455e-11 Force max component initial, final = 0.0328424 1.93577e-11 Final line search alpha, max atom move = 0.5 9.67886e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51486 | 0.51486 | 0.51486 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 3.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Other | | 0.07106 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752500 -11.925377 -11.925377 31.004291 77.232647 -66.846099 82.626325 -11.925377 0 752600 -11.925473 -11.925473 -0.40676222 -0.19635233 -1.5832264 0.55929203 -11.925473 0 752700 -11.925474 -11.925474 -0.24934933 0.65458318 -0.19529647 -1.2073347 -11.925474 0 752800 -11.925474 -11.925474 -0.068966799 0.078251336 0.051935638 -0.33708737 -11.925474 0 752900 -11.925474 -11.925474 -0.029975381 -0.015109866 -0.0448648 -0.029951477 -11.925474 0 753000 -11.925474 -11.925474 7.5291146e-05 -0.00014387753 1.0014824e-05 0.00035973615 -11.925474 0 753100 -11.925474 -11.925474 9.5423275e-06 4.4796144e-06 1.4334448e-05 9.8129197e-06 -11.925474 0 753200 -11.925474 -11.925474 1.513985e-07 2.1867573e-07 2.9500532e-08 2.0601923e-07 -11.925474 0 753209 -11.925474 -11.925474 4.6140273e-11 -8.9598166e-09 8.7180522e-09 3.8018529e-10 -11.925474 0 Loop time of 1.32461 on 1 procs for 709 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9253769926 -11.9254738951 -11.9254738951 Force two-norm initial, final = 0.0609514 2.19107e-11 Force max component initial, final = 0.0370693 4.08261e-12 Final line search alpha, max atom move = 0.5 2.04131e-12 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049674 | 0.049674 | 0.049674 | 0.0 | 3.75 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.1562 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 753209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753209 -11.919075 -11.919075 69.586994 73.645424 -54.978451 190.09401 -11.919075 0 753300 -11.919524 -11.919524 0.48785656 -0.19851489 2.0115796 -0.34949506 -11.919524 0 753400 -11.919525 -11.919525 0.080003155 -0.02070626 0.042658969 0.21805676 -11.919525 0 753500 -11.919525 -11.919525 0.053402476 0.01200425 -0.072092436 0.22029561 -11.919525 0 753600 -11.919525 -11.919525 0.00035560868 -0.0032291406 0.0040750324 0.00022093422 -11.919525 0 753626 -11.919525 -11.919525 -1.2503852e-05 1.0998372e-05 -3.2669205e-05 -1.5840725e-05 -11.919525 0 Loop time of 0.687311 on 1 procs for 417 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 = -11.9190752134 -11.9195248788 -11.9195248788 Force two-norm initial, final = 0.101191 9.20051e-08 Force max component initial, final = 0.0852955 1.84668e-08 Final line search alpha, max atom move = 0.5 9.23341e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57871 | 0.57871 | 0.57871 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 3.92 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.08109 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753626 -11.910133 -11.910133 103.51625 62.818025 -39.832147 287.56288 -11.910133 0 753700 -11.911069 -11.911069 2.9302405 6.5037549 1.6856849 0.60128171 -11.911069 0 753800 -11.91108 -11.91108 -0.56891269 0.13203919 -1.0518354 -0.78694186 -11.91108 0 753900 -11.91108 -11.91108 -0.018710855 0.11440131 -0.17191648 0.0013825969 -11.91108 0 754000 -11.91108 -11.91108 -0.072688339 -0.17186315 -0.061228701 0.015026833 -11.91108 0 754100 -11.91108 -11.91108 -0.013387273 -0.0088705223 -0.026981502 -0.0043097948 -11.91108 0 754200 -11.91108 -11.91108 -0.0037242966 0.0071838014 -0.017022099 -0.0013345917 -11.91108 0 754300 -11.91108 -11.91108 7.4496369e-05 -0.0010165146 -0.0030141939 0.0042541977 -11.91108 0 754304 -11.91108 -11.91108 0.00098897483 0.0014074681 0.00024473567 0.0013147207 -11.91108 0 Loop time of 1.20939 on 1 procs for 678 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101329895 -11.9110801415 -11.9110801415 Force two-norm initial, final = 0.143419 1.01554e-06 Force max component initial, final = 0.12907 6.32033e-07 Final line search alpha, max atom move = 1 6.32033e-07 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055336 | 0.055336 | 0.055336 | 0.0 | 4.58 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1443 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754304 -11.899949 -11.899949 123.16187 45.432522 -26.341086 350.39418 -11.899949 0 754400 -11.901282 -11.901282 -1.2145847 -0.7959894 -1.1825892 -1.6651755 -11.901282 0 754500 -11.901284 -11.901284 -0.029594427 -0.065969433 -0.10885039 0.086036537 -11.901284 0 754600 -11.901284 -11.901284 -0.0061764412 -0.0087255252 -0.002958405 -0.0068453934 -11.901284 0 754659 -11.901284 -11.901284 -1.7715364e-05 -5.0539675e-05 4.0882759e-05 -4.3489176e-05 -11.901284 0 Loop time of 0.617689 on 1 procs for 355 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8999488604 -11.9012843529 -11.9012843529 Force two-norm initial, final = 0.171333 5.67902e-07 Force max component initial, final = 0.157345 1.39013e-07 Final line search alpha, max atom move = 0.5 6.95065e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51514 | 0.51514 | 0.51514 | 0.0 | 83.40 Neigh | 0.0083699 | 0.0083699 | 0.0083699 | 0.0 | 1.36 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 3.82 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.06 Other | | 0.07013 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 8 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 : 754659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754659 -11.889707 -11.889707 129.17025 28.207107 -15.831199 375.13485 -11.889707 0 754700 -11.891147 -11.891147 21.30811 -4.6484045 36.846854 31.72588 -11.891147 0 754800 -11.891186 -11.891186 -0.21286663 -1.910858 0.93389608 0.33836199 -11.891186 0 754900 -11.891188 -11.891188 -0.41073458 -1.2903179 0.27427905 -0.21616494 -11.891188 0 755000 -11.891188 -11.891188 -0.20304548 -0.20500798 -0.36589631 -0.038232147 -11.891188 0 755100 -11.891188 -11.891188 -0.00094853167 -0.0021625909 -0.0018166053 0.0011336012 -11.891188 0 755155 -11.891188 -11.891188 -0.00081689487 -0.00038072158 -4.8371126e-06 -0.0020651259 -11.891188 0 Loop time of 0.890133 on 1 procs for 496 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8897069638 -11.8911880325 -11.8911880325 Force two-norm initial, final = 0.182016 9.61321e-07 Force max component initial, final = 0.168552 9.27803e-07 Final line search alpha, max atom move = 1 9.27803e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73747 | 0.73747 | 0.73747 | 0.0 | 82.85 Neigh | 0.010421 | 0.010421 | 0.010421 | 0.0 | 1.17 Comm | 0.033175 | 0.033175 | 0.033175 | 0.0 | 3.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.1083 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 9 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 : 755155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755155 -11.880111 -11.880111 123.47932 10.031855 -8.835503 369.24162 -11.880111 0 755200 -11.881465 -11.881465 5.4650343 12.376884 17.05615 -13.037931 -11.881465 0 755300 -11.881518 -11.881518 -1.1934462 -0.35207223 -1.8572794 -1.3709869 -11.881518 0 755400 -11.88152 -11.88152 -0.72507101 -1.1729299 -0.12761399 -0.87466918 -11.88152 0 755500 -11.88152 -11.88152 -0.54093802 -0.17192308 -1.0326694 -0.41822159 -11.88152 0 755600 -11.88152 -11.88152 -0.015554508 0.00070461529 -9.9759525e-05 -0.04726838 -11.88152 0 755700 -11.88152 -11.88152 -0.037018816 -0.06920607 -0.025500707 -0.016349672 -11.88152 0 755800 -11.88152 -11.88152 -0.0014336751 -0.0033992887 -0.0017265308 0.00082479426 -11.88152 0 755879 -11.88152 -11.88152 -0.0015874662 -0.0016769218 -0.0017919669 -0.00129351 -11.88152 0 Loop time of 1.24547 on 1 procs for 724 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801114271 -11.8815204171 -11.8815204171 Force two-norm initial, final = 0.178478 1.31008e-06 Force max component initial, final = 0.16601 8.06127e-07 Final line search alpha, max atom move = 1 8.06127e-07 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 82.55 Neigh | 0.021931 | 0.021931 | 0.021931 | 0.0 | 1.76 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 3.92 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1456 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 14 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 : 755879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755879 -11.871459 -11.871459 114.46489 0.49904573 -4.130224 347.02585 -11.871459 0 755900 -11.872569 -11.872569 22.517726 24.698969 64.931976 -22.077766 -11.872569 0 756000 -11.872685 -11.872685 -1.1825898 0.97680952 -1.2091988 -3.31538 -11.872685 0 756100 -11.872687 -11.872687 -0.56175606 -1.8832482 0.87360766 -0.67562764 -11.872687 0 756200 -11.872687 -11.872687 0.26500928 0.38655505 0.019410936 0.38906185 -11.872687 0 756300 -11.872687 -11.872687 -0.006401411 -0.014620707 -0.0090723614 0.004488835 -11.872687 0 756400 -11.872687 -11.872687 -0.005733189 -0.0063587766 -0.0067410115 -0.0040997788 -11.872687 0 756500 -11.872687 -11.872687 -0.0017419966 -0.001523318 -0.001335621 -0.0023670509 -11.872687 0 756585 -11.872687 -11.872687 -2.344226e-07 5.4784736e-06 -3.3266509e-06 -2.8550905e-06 -11.872687 0 Loop time of 1.22716 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8714591444 -11.8726867767 -11.8726867767 Force two-norm initial, final = 0.167351 4.94487e-08 Force max component initial, final = 0.15612 9.09455e-09 Final line search alpha, max atom move = 0.5 4.54727e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 83.70 Neigh | 0.011326 | 0.011326 | 0.011326 | 0.0 | 0.92 Comm | 0.046584 | 0.046584 | 0.046584 | 0.0 | 3.80 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.141 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 9 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 : 756585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756585 -11.863874 -11.863874 102.28378 -5.9635704 -1.5155639 314.33049 -11.863874 0 756600 -11.86473 -11.86473 -27.086198 -32.66919 -19.732705 -28.856701 -11.86473 0 756700 -11.864876 -11.864876 -0.78080683 -0.59961022 -0.31841456 -1.4243957 -11.864876 0 756800 -11.864877 -11.864877 -0.27160561 -0.67444845 -0.83972618 0.6993578 -11.864877 0 756900 -11.864877 -11.864877 0.23316531 0.29643981 0.2377998 0.16525632 -11.864877 0 757000 -11.864877 -11.864877 0.02708138 -0.0019516283 0.043053558 0.040142209 -11.864877 0 757100 -11.864877 -11.864877 0.0018734554 0.0037056856 0.0020632075 -0.00014852678 -11.864877 0 757200 -11.864877 -11.864877 2.1968626e-05 5.940096e-05 5.8973958e-06 6.0752181e-07 -11.864877 0 757291 -11.864877 -11.864877 -4.4111039e-09 -5.6950404e-08 -1.0430762e-07 1.4802471e-07 -11.864877 0 Loop time of 1.1506 on 1 procs for 706 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8638742993 -11.8648772857 -11.8648772857 Force two-norm initial, final = 0.15133 5.58334e-10 Force max component initial, final = 0.141497 1.23451e-10 Final line search alpha, max atom move = 0.5 6.17255e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97061 | 0.97061 | 0.97061 | 0.0 | 84.36 Neigh | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 0.26 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 3.72 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1332 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 2 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 : 757291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757291 -11.865468 -11.865468 -6.933706 -1.6310862 2.5411875 -21.711219 -11.865468 0 757300 -11.865473 -11.865473 0.46349833 -0.69362393 0.65461286 1.4295061 -11.865473 0 757400 -11.865474 -11.865474 0.026935894 0.032347671 0.021309975 0.027150037 -11.865474 0 757500 -11.865474 -11.865474 -0.00017649612 -8.6864875e-05 -0.00026448704 -0.00017813645 -11.865474 0 757600 -11.865474 -11.865474 -0.00013616529 -0.00014929183 -0.00011775817 -0.00014144586 -11.865474 0 757646 -11.865474 -11.865474 -7.3419259e-10 -4.750645e-07 2.0091862e-06 -1.5363243e-06 -11.865474 0 Loop time of 0.593267 on 1 procs for 355 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8654682122 -11.8654737782 -11.8654737782 Force two-norm initial, final = 0.0105288 2.60531e-09 Force max component initial, final = 0.009779 9.04919e-10 Final line search alpha, max atom move = 0.5 4.5246e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50151 | 0.50151 | 0.50151 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 3.80 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.07 Other | | 0.06871 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 757646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757646 -11.857971 -11.857971 88.261702 -10.420098 -0.18616066 275.39137 -11.857971 0 757700 -11.858723 -11.858723 6.8085908 17.460289 6.2903313 -3.324848 -11.858723 0 757800 -11.858741 -11.858741 0.19185563 0.031743857 0.7398114 -0.19598835 -11.858741 0 757900 -11.858741 -11.858741 0.024846082 0.05038384 0.013335971 0.010818436 -11.858741 0 758000 -11.858741 -11.858741 -0.00035770354 -0.00073931586 0.00024624527 -0.00058004003 -11.858741 0 758100 -11.858741 -11.858741 0.0027033399 -0.0045501123 0.0079437386 0.0047163934 -11.858741 0 758200 -11.858741 -11.858741 6.7456499e-05 -0.00012946609 0.00015326218 0.0001785734 -11.858741 0 758300 -11.858741 -11.858741 2.9130619e-06 -1.0212765e-06 3.5133165e-06 6.2471458e-06 -11.858741 0 758368 -11.858741 -11.858741 1.6693879e-09 3.1830171e-09 1.1176777e-08 -9.3516308e-09 -11.858741 0 Loop time of 1.14334 on 1 procs for 722 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.857970801 -11.8587408742 -11.8587408742 Force two-norm initial, final = 0.132458 1.28258e-10 Force max component initial, final = 0.124034 2.5676e-11 Final line search alpha, max atom move = 0.5 1.2838e-11 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 83.31 Neigh | 0.016832 | 0.016832 | 0.016832 | 0.0 | 1.47 Comm | 0.044843 | 0.044843 | 0.044843 | 0.0 | 3.92 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.07 Other | | 0.1282 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 15 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 : 758368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758368 -11.852494 -11.852494 73.864397 -13.155732 0.47136381 234.27756 -11.852494 0 758400 -11.853033 -11.853033 2.2263289 6.5397643 -1.8492968 1.9885191 -11.853033 0 758500 -11.853058 -11.853058 -0.20529332 -0.15781442 -0.39876227 -0.059303263 -11.853058 0 758600 -11.853058 -11.853058 0.043808549 0.014456328 0.065567141 0.051402178 -11.853058 0 758700 -11.853058 -11.853058 0.010724572 0.077641996 -0.019239059 -0.02622922 -11.853058 0 758800 -11.853058 -11.853058 -7.0190681e-05 -7.8975623e-05 7.3276602e-05 -0.00020487302 -11.853058 0 758900 -11.853058 -11.853058 -3.2161411e-06 9.1296263e-06 -1.4468935e-05 -4.3091147e-06 -11.853058 0 759000 -11.853058 -11.853058 -3.7088194e-07 3.8027299e-07 -1.1379311e-06 -3.549877e-07 -11.853058 0 759085 -11.853058 -11.853058 -1.1106403e-09 5.1783402e-09 6.6769309e-10 -9.1779543e-09 -11.853058 0 Loop time of 1.10654 on 1 procs for 717 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8524940707 -11.8530579871 -11.8530579871 Force two-norm initial, final = 0.112692 1.99308e-11 Force max component initial, final = 0.105571 4.53478e-12 Final line search alpha, max atom move = 0.5 2.26739e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92893 | 0.92893 | 0.92893 | 0.0 | 83.95 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 1.01 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 3.87 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.1227 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 11 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 : 759085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759085 -11.847989 -11.847989 60.376559 -13.840783 1.041237 193.92922 -11.847989 0 759100 -11.848321 -11.848321 10.258779 17.696256 1.8159911 11.264091 -11.848321 0 759200 -11.848378 -11.848378 0.66041029 0.54628351 -0.39733763 1.832285 -11.848378 0 759300 -11.84838 -11.84838 0.62802409 0.27675093 1.2705597 0.33676168 -11.84838 0 759400 -11.84838 -11.84838 0.53441031 0.53969082 1.0465413 0.016998812 -11.84838 0 759500 -11.84838 -11.84838 -0.0036143242 0.0014135406 0.042226396 -0.054482909 -11.84838 0 759600 -11.84838 -11.84838 -6.5197691e-06 -8.6829893e-05 -7.3175758e-05 0.00014044634 -11.84838 0 759652 -11.84838 -11.84838 -0.00024457679 -0.00023148649 -0.00035153358 -0.0001507103 -11.84838 0 Loop time of 0.816815 on 1 procs for 567 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 = -11.8479891185 -11.8483801637 -11.8483801637 Force two-norm initial, final = 0.0932959 2.0538e-07 Force max component initial, final = 0.0874279 1.58533e-07 Final line search alpha, max atom move = 1 1.58533e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69516 | 0.69516 | 0.69516 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 3.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.07 Other | | 0.08943 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759652 -11.844405 -11.844405 47.96598 -12.276782 1.3235553 154.85117 -11.844405 0 759700 -11.84465 -11.84465 0.42181527 1.8049234 0.72786677 -1.2673444 -11.84465 0 759800 -11.844656 -11.844656 -1.4809677 -1.9307648 -0.97061997 -1.5415182 -11.844656 0 759900 -11.844657 -11.844657 -0.47589718 -0.16651686 -1.1100412 -0.15113349 -11.844657 0 760000 -11.844657 -11.844657 -0.30620346 -0.36478578 -0.37754158 -0.17628303 -11.844657 0 760100 -11.844657 -11.844657 -0.0042935715 -0.0064117864 -0.004278889 -0.0021900391 -11.844657 0 760155 -11.844657 -11.844657 -2.0760723e-05 2.9704753e-05 -0.00012226201 3.0275087e-05 -11.844657 0 Loop time of 0.806684 on 1 procs for 503 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8444047904 -11.8446573868 -11.8446573868 Force two-norm initial, final = 0.0744871 1.2462e-07 Force max component initial, final = 0.0698368 5.51545e-08 Final line search alpha, max atom move = 0.5 2.75772e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67946 | 0.67946 | 0.67946 | 0.0 | 84.23 Neigh | 0.0032454 | 0.0032454 | 0.0032454 | 0.0 | 0.40 Comm | 0.029396 | 0.029396 | 0.029396 | 0.0 | 3.64 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.09396 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 760155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760155 -11.841693 -11.841693 35.386281 -10.30182 0.043181712 116.41748 -11.841693 0 760200 -11.841835 -11.841835 1.3878138 1.3220823 1.4935033 1.3478556 -11.841835 0 760300 -11.841839 -11.841839 0.5657141 0.65954179 -0.45654133 1.4941418 -11.841839 0 760400 -11.841839 -11.841839 0.015131593 0.10234911 0.017060492 -0.074014824 -11.841839 0 760500 -11.841839 -11.841839 0.0014564356 0.0021488397 0.0016626216 0.00055784536 -11.841839 0 760600 -11.841839 -11.841839 0.0019486583 0.0020023511 0.0019399092 0.0019037146 -11.841839 0 760700 -11.841839 -11.841839 -0.0019885503 -0.0028312696 -0.0032741701 0.00013978878 -11.841839 0 760800 -11.841839 -11.841839 3.1938287e-05 0.00020399896 0.00015056381 -0.0002587479 -11.841839 0 760900 -11.841839 -11.841839 7.9801847e-06 5.1790009e-06 1.0903515e-05 7.8580384e-06 -11.841839 0 761000 -11.841839 -11.841839 -1.6479523e-06 -2.0335792e-06 -1.0543117e-06 -1.855966e-06 -11.841839 0 761100 -11.841839 -11.841839 7.4738543e-08 1.2586545e-07 1.2814031e-07 -2.9790128e-08 -11.841839 0 761200 -11.841839 -11.841839 -2.2644914e-09 -2.8228337e-09 -7.4173256e-10 -3.2289078e-09 -11.841839 0 761243 -11.841839 -11.841839 2.6590497e-10 1.645345e-09 -5.0632203e-11 -7.9699791e-10 -11.841839 0 Loop time of 1.74903 on 1 procs for 1088 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 = -11.8416926007 -11.8418391149 -11.8418391149 Force two-norm initial, final = 0.0560365 8.97369e-13 Force max component initial, final = 0.0525196 7.42459e-13 Final line search alpha, max atom move = 1 7.42459e-13 Iterations, force evaluations = 1088 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4669 | 1.4669 | 1.4669 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065843 | 0.065843 | 0.065843 | 0.0 | 3.76 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Other | | 0.2149 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761243 -11.839815 -11.839815 24.068559 -7.9832928 0.38207515 79.806894 -11.839815 0 761300 -11.839885 -11.839885 -0.25366725 -0.24229221 -0.81626829 0.29755874 -11.839885 0 761400 -11.839885 -11.839885 0.1171176 0.35193647 0.0018050527 -0.0023887085 -11.839885 0 761500 -11.839885 -11.839885 0.0020024038 0.0030680635 0.0017510608 0.001188087 -11.839885 0 761598 -11.839885 -11.839885 -2.5108941e-07 -8.3147601e-06 4.0150148e-06 3.546477e-06 -11.839885 0 Loop time of 0.592425 on 1 procs for 355 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8398147752 -11.8398850703 -11.8398850703 Force two-norm initial, final = 0.0384667 1.0539e-07 Force max component initial, final = 0.036012 2.50506e-08 Final line search alpha, max atom move = 0.5 1.25253e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50499 | 0.50499 | 0.50499 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 3.68 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.06514 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761598 -11.838745 -11.838745 13.279201 -4.6172323 -0.41572852 44.870563 -11.838745 0 761600 -11.838747 -11.838747 4.8014087 12.37471 10.954633 -8.9251172 -11.838747 0 761700 -11.838768 -11.838768 0.42395516 0.28191361 0.88168054 0.10827132 -11.838768 0 761800 -11.838768 -11.838768 0.13972932 -0.14704577 0.30701979 0.25921394 -11.838768 0 761900 -11.838768 -11.838768 0.023970476 -0.023806516 0.027658895 0.068059048 -11.838768 0 762000 -11.838768 -11.838768 -0.00072630709 -0.0035260009 -0.004301323 0.0056484026 -11.838768 0 762014 -11.838768 -11.838768 -0.0025813486 -0.0027994674 0.00070001228 -0.0056445908 -11.838768 0 Loop time of 0.678032 on 1 procs for 416 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 = -11.8387450175 -11.8387679283 -11.8387679283 Force two-norm initial, final = 0.0216532 2.89482e-06 Force max component initial, final = 0.0202507 2.54748e-06 Final line search alpha, max atom move = 1 2.54748e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56369 | 0.56369 | 0.56369 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 3.59 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.08949 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 762014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762014 -11.838468 -11.838468 4.6164006 0.74290981 0.17992179 12.92637 -11.838468 0 762100 -11.83847 -11.83847 0.050613433 0.087864202 -0.0051130389 0.069089137 -11.83847 0 762200 -11.83847 -11.83847 0.0023907146 0.0061577918 -0.0030246136 0.0040389657 -11.83847 0 762300 -11.83847 -11.83847 2.1594076e-05 6.1542092e-05 -3.818219e-05 4.1422325e-05 -11.83847 0 762369 -11.83847 -11.83847 4.6672779e-09 -5.8740395e-08 1.8128891e-07 -1.0854668e-07 -11.83847 0 Loop time of 0.968733 on 1 procs for 355 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8384678514 -11.8384696505 -11.8384696505 Force two-norm initial, final = 0.00617827 7.51155e-10 Force max component initial, final = 0.00583438 1.89088e-10 Final line search alpha, max atom move = 0.5 9.45438e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81119 | 0.81119 | 0.81119 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034924 | 0.034924 | 0.034924 | 0.0 | 3.61 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.04 Other | | 0.1221 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 762369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762369 -11.838972 -11.838972 -6.0533366 1.9804031 -0.019241319 -20.121172 -11.838972 0 762400 -11.838977 -11.838977 0.066786644 0.13858028 0.92395629 -0.86217664 -11.838977 0 762500 -11.838977 -11.838977 -0.039441392 -0.027344576 -0.075976335 -0.015003266 -11.838977 0 762600 -11.838977 -11.838977 -0.00012911345 -0.00075342246 -0.00015108542 0.00051716754 -11.838977 0 762694 -11.838977 -11.838977 2.5583188e-07 2.5314147e-07 -4.0577169e-07 9.2012586e-07 -11.838977 0 Loop time of 1.0223 on 1 procs for 325 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8389722942 -11.8389770082 -11.8389770082 Force two-norm initial, final = 0.00969527 7.72058e-10 Force max component initial, final = 0.00908207 4.15316e-10 Final line search alpha, max atom move = 1 4.15316e-10 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84853 | 0.84853 | 0.84853 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 2.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.03 Other | | 0.1523 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762694 -11.84027 -11.84027 -15.689101 4.825556 -0.079345784 -51.813513 -11.84027 0 762700 -11.840292 -11.840292 -2.815566 -0.941679 -9.6262213 2.1212023 -11.840292 0 762800 -11.840301 -11.840301 0.8800761 -0.51944057 1.3267241 1.8329448 -11.840301 0 762900 -11.840302 -11.840302 -0.48709116 -0.32169938 -0.96359095 -0.17598315 -11.840302 0 763000 -11.840302 -11.840302 -0.0078325724 -0.013986865 0.095031203 -0.10454205 -11.840302 0 763100 -11.840302 -11.840302 -4.6220058e-05 0.0005582285 0.012647406 -0.013344294 -11.840302 0 763200 -11.840302 -11.840302 -0.0034015857 0.0025221506 -0.0026408496 -0.010086058 -11.840302 0 763300 -11.840302 -11.840302 -0.0014628532 -0.0014546536 -0.0011950184 -0.0017388876 -11.840302 0 763400 -11.840302 -11.840302 -1.1544715e-06 3.0367293e-06 -9.9922991e-06 3.4921554e-06 -11.840302 0 763437 -11.840302 -11.840302 3.5019176e-05 9.7984839e-05 -1.720348e-05 2.4276169e-05 -11.840302 0 Loop time of 1.23918 on 1 procs for 743 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 = -11.8402700983 -11.8403018109 -11.8403018109 Force two-norm initial, final = 0.0249399 6.02035e-08 Force max component initial, final = 0.023386 4.42201e-08 Final line search alpha, max atom move = 1 4.42201e-08 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 3.93 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.1426 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763437 -11.842384 -11.842384 -26.517162 6.0026872 -1.6264885 -83.927684 -11.842384 0 763500 -11.842463 -11.842463 -5.6766114 -5.0820683 -4.202855 -7.7449108 -11.842463 0 763600 -11.842467 -11.842467 0.43419586 0.67381608 1.4198022 -0.79103074 -11.842467 0 763700 -11.842468 -11.842468 0.15992629 0.32713291 0.49252442 -0.33987845 -11.842468 0 763800 -11.842468 -11.842468 0.0022108739 0.024142387 -0.01626599 -0.0012437752 -11.842468 0 763900 -11.842468 -11.842468 -0.0020608154 0.0070787715 -0.0069428027 -0.006318415 -11.842468 0 764000 -11.842468 -11.842468 0.00016550754 4.4144169e-05 0.00025832172 0.00019405673 -11.842468 0 764100 -11.842468 -11.842468 -1.8640047e-06 1.6940916e-05 -3.6692709e-05 1.4159778e-05 -11.842468 0 764143 -11.842468 -11.842468 -1.8012415e-09 -9.7672623e-08 -1.2500894e-08 1.0476979e-07 -11.842468 0 Loop time of 1.20056 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8423838216 -11.8424677127 -11.8424677127 Force two-norm initial, final = 0.0403096 9.25517e-10 Force max component initial, final = 0.0378764 2.3349e-10 Final line search alpha, max atom move = 0.5 1.16745e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046704 | 0.046704 | 0.046704 | 0.0 | 3.89 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.07 Other | | 0.1399 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764143 -11.845345 -11.845345 -34.344129 9.5795477 0.33040636 -112.94234 -11.845345 0 764200 -11.845499 -11.845499 -0.71660908 3.690331 -0.22455938 -5.6155989 -11.845499 0 764300 -11.845504 -11.845504 -0.32217926 0.52665495 -1.5320288 0.038836047 -11.845504 0 764400 -11.845504 -11.845504 0.084540093 -0.38792995 0.50153523 0.140015 -11.845504 0 764500 -11.845504 -11.845504 0.00078087488 0.010365666 0.0081547356 -0.016177777 -11.845504 0 764600 -11.845504 -11.845504 -0.0083341266 -0.0077201101 -0.007209114 -0.010073156 -11.845504 0 764700 -11.845504 -11.845504 -0.00039279709 0.00087187715 0.00057817894 -0.0026284473 -11.845504 0 764800 -11.845504 -11.845504 0.000586823 0.0010540982 0.00076131865 -5.4947837e-05 -11.845504 0 764850 -11.845504 -11.845504 -5.2980662e-07 -3.9664529e-07 -6.7560344e-07 -5.1717113e-07 -11.845504 0 Loop time of 1.2276 on 1 procs for 707 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 = -11.8453454793 -11.8455041649 -11.8455041649 Force two-norm initial, final = 0.0543873 2.1863e-08 Force max component initial, final = 0.050961 4.04175e-09 Final line search alpha, max atom move = 0.5 2.02088e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 83.67 Neigh | 0.0093102 | 0.0093102 | 0.0093102 | 0.0 | 0.76 Comm | 0.048301 | 0.048301 | 0.048301 | 0.0 | 3.93 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.07 Other | | 0.1418 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 6 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 : 764850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764850 -11.849198 -11.849198 -44.789504 10.731626 -0.61085112 -144.48929 -11.849198 0 764900 -11.849451 -11.849451 0.1531573 1.4458494 -1.0410008 0.054623297 -11.849451 0 765000 -11.849459 -11.849459 -0.093419438 -0.33979412 0.66725215 -0.60771634 -11.849459 0 765100 -11.849459 -11.849459 -0.00094886273 -0.0019703524 -0.000920035 4.3799219e-05 -11.849459 0 765200 -11.849459 -11.849459 -6.717522e-07 -1.5904123e-05 7.3667989e-06 6.5220677e-06 -11.849459 0 765300 -11.849459 -11.849459 4.7292605e-07 7.9851417e-07 1.8859535e-07 4.3166862e-07 -11.849459 0 765400 -11.849459 -11.849459 1.983727e-09 4.1686909e-10 8.4975756e-10 4.6845544e-09 -11.849459 0 765459 -11.849459 -11.849459 -3.6326663e-09 2.3902361e-09 -7.7640996e-09 -5.5241355e-09 -11.849459 0 Loop time of 1.24847 on 1 procs for 609 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 = -11.8491977192 -11.8494592431 -11.8494592431 Force two-norm initial, final = 0.0694863 4.47517e-12 Force max component initial, final = 0.0651789 3.50136e-12 Final line search alpha, max atom move = 1 3.50136e-12 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 82.69 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 1.93 Comm | 0.048996 | 0.048996 | 0.048996 | 0.0 | 3.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1422 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 10 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 : 765459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765459 -11.853991 -11.853991 -55.092609 10.709565 -0.73498709 -175.25241 -11.853991 0 765500 -11.854355 -11.854355 -12.835915 3.3377648 -30.651411 -11.194098 -11.854355 0 765600 -11.85438 -11.85438 -0.42874104 -0.269366 -1.0918369 0.074979768 -11.85438 0 765700 -11.85438 -11.85438 -0.15707545 -0.047889246 0.077721477 -0.50105857 -11.85438 0 765800 -11.85438 -11.85438 -0.014257752 -0.042604448 -0.012425165 0.012256355 -11.85438 0 765900 -11.85438 -11.85438 0.0059335339 0.0053522707 0.0059268575 0.0065214736 -11.85438 0 766000 -11.85438 -11.85438 -8.4607832e-05 -9.6917275e-05 -0.00018943978 3.2533554e-05 -11.85438 0 766100 -11.85438 -11.85438 1.3156176e-07 1.6532682e-07 2.2937086e-07 -1.2409671e-11 -11.85438 0 766200 -11.85438 -11.85438 3.6582295e-09 1.4553687e-09 3.7875189e-09 5.7318008e-09 -11.85438 0 766300 -11.85438 -11.85438 1.071588e-09 1.0114541e-09 1.0203795e-09 1.1829306e-09 -11.85438 0 766310 -11.85438 -11.85438 -2.6310465e-10 -8.0379666e-10 -2.2994573e-10 2.4442845e-10 -11.85438 0 Loop time of 1.60685 on 1 procs for 851 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 = -11.8539906751 -11.8543804562 -11.8543804562 Force two-norm initial, final = 0.0842256 4.41334e-13 Force max component initial, final = 0.0790303 3.62315e-13 Final line search alpha, max atom move = 1 3.62315e-13 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 84.89 Neigh | 0.018046 | 0.018046 | 0.018046 | 0.0 | 1.12 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 3.53 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.1668 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 15 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 : 766310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766310 -11.859775 -11.859775 -64.568028 10.881414 -0.023821337 -204.56168 -11.859775 0 766400 -11.860312 -11.860312 0.03765262 5.1442084 -3.6901693 -1.3410812 -11.860312 0 766500 -11.860318 -11.860318 1.0242473 1.0644921 2.3340837 -0.32583376 -11.860318 0 766600 -11.860318 -11.860318 0.2175489 -0.2359785 0.71415062 0.17447458 -11.860318 0 766700 -11.860318 -11.860318 0.011273306 0.010042292 0.0081095648 0.01566806 -11.860318 0 766800 -11.860318 -11.860318 -0.0027184127 0.0038415643 -0.0014457953 -0.010551007 -11.860318 0 766900 -11.860318 -11.860318 0.0092030972 0.031061829 0.013277041 -0.016729578 -11.860318 0 767000 -11.860318 -11.860318 0.0033350079 0.0026002869 0.0045364761 0.0028682608 -11.860318 0 767100 -11.860318 -11.860318 -0.0048824066 -0.0050685968 -0.0038955356 -0.0056830875 -11.860318 0 767200 -11.860318 -11.860318 1.069818e-06 4.0287194e-06 1.4417053e-06 -2.2609708e-06 -11.860318 0 767300 -11.860318 -11.860318 1.5667084e-08 1.7653844e-08 3.4088549e-10 2.9006521e-08 -11.860318 0 767377 -11.860318 -11.860318 5.8989182e-10 6.3943886e-10 5.6060177e-10 5.6963482e-10 -11.860318 0 Loop time of 1.93528 on 1 procs for 1067 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 = -11.8597749754 -11.8603179854 -11.8603179854 Force two-norm initial, final = 0.0983365 5.35245e-13 Force max component initial, final = 0.0922108 2.88093e-13 Final line search alpha, max atom move = 1 2.88093e-13 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6117 | 1.6117 | 1.6117 | 0.0 | 83.28 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 1.98 Comm | 0.070981 | 0.070981 | 0.070981 | 0.0 | 3.67 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.2127 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 28 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 : 767377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767377 -11.866593 -11.866593 -74.549808 8.6165719 0.17159856 -232.4376 -11.866593 0 767400 -11.867232 -11.867232 -11.607073 1.2882771 -7.868786 -28.240709 -11.867232 0 767500 -11.86731 -11.86731 -0.10907066 -0.1809655 -0.13335171 -0.012894766 -11.86731 0 767600 -11.86731 -11.86731 0.02208957 0.041130581 -0.07134614 0.096484268 -11.86731 0 767660 -11.86731 -11.86731 0.0010766726 0.00045396105 0.0031578538 -0.00038179691 -11.86731 0 Loop time of 1.03837 on 1 procs for 283 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8665929184 -11.8673101522 -11.8673101522 Force two-norm initial, final = 0.111766 2.83662e-06 Force max component initial, final = 0.104728 1.42216e-06 Final line search alpha, max atom move = 1 1.42216e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88008 | 0.88008 | 0.88008 | 0.0 | 84.76 Neigh | 0.052884 | 0.052884 | 0.052884 | 0.0 | 5.09 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 2.88 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.03 Other | | 0.0751 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 26 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 : 767660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767660 -11.874452 -11.874452 -85.083229 3.2317294 0.70200331 -259.18342 -11.874452 0 767700 -11.875321 -11.875321 6.4981519 10.030364 6.3788022 3.0852891 -11.875321 0 767800 -11.875356 -11.875356 -0.72560575 -0.44399907 -0.4745584 -1.2582598 -11.875356 0 767900 -11.875357 -11.875357 -0.62692037 -1.001532 -0.7872869 -0.091942157 -11.875357 0 768000 -11.875357 -11.875357 -0.24673974 -0.27395816 -0.47343607 0.0071750176 -11.875357 0 768100 -11.875357 -11.875357 0.089969273 0.16649778 0.009122814 0.09428722 -11.875357 0 768200 -11.875357 -11.875357 0.00010575011 -0.00040941968 0.00041598645 0.00031068355 -11.875357 0 768300 -11.875357 -11.875357 -6.913028e-06 -2.1499871e-05 9.5203598e-06 -8.7595725e-06 -11.875357 0 768378 -11.875357 -11.875357 3.1043531e-07 3.4921691e-07 3.6539834e-07 2.1669067e-07 -11.875357 0 Loop time of 1.42883 on 1 procs for 718 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 = -11.8744517237 -11.8753574816 -11.8753574816 Force two-norm initial, final = 0.124604 3.31113e-10 Force max component initial, final = 0.116718 1.64465e-10 Final line search alpha, max atom move = 1 1.64465e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 83.46 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 1.27 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 3.95 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0046964 | 0.0046964 | 0.0046964 | 0.0 | 0.33 Other | | 0.1568 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 768378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768378 -11.883282 -11.883282 -92.195719 -2.1771187 3.3267375 -277.73677 -11.883282 0 768400 -11.884247 -11.884247 4.5317377 8.1575311 -5.8613824 11.299064 -11.884247 0 768500 -11.884355 -11.884355 0.21276881 -0.46778404 -0.58350385 1.6895943 -11.884355 0 768600 -11.884355 -11.884355 -0.064256591 -0.10282052 -0.046964505 -0.042984743 -11.884355 0 768700 -11.884355 -11.884355 -0.00036414868 4.5202931e-05 -0.00060450603 -0.00053314295 -11.884355 0 768710 -11.884355 -11.884355 -0.00046106381 -0.0005401215 -0.00018551824 -0.00065755169 -11.884355 0 Loop time of 0.869718 on 1 procs for 332 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 = -11.8832815179 -11.8843550313 -11.8843550313 Force two-norm initial, final = 0.133785 4.34103e-07 Force max component initial, final = 0.125001 2.95957e-07 Final line search alpha, max atom move = 1 2.95957e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70796 | 0.70796 | 0.70796 | 0.0 | 81.40 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.98 Comm | 0.029993 | 0.029993 | 0.029993 | 0.0 | 3.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.04 Other | | 0.1141 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 13 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 : 768710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768710 -11.892854 -11.892854 -97.961182 -11.753791 6.7751793 -288.90493 -11.892854 0 768800 -11.894036 -11.894036 4.7876879 4.9876646 10.231061 -0.855662 -11.894036 0 768900 -11.894047 -11.894047 0.10529922 0.55079888 -0.39661005 0.16170885 -11.894047 0 769000 -11.894047 -11.894047 -0.10158027 -0.1110234 -0.38045164 0.18673423 -11.894047 0 769100 -11.894047 -11.894047 0.045069173 0.070334318 0.035964899 0.028908302 -11.894047 0 769200 -11.894047 -11.894047 0.00090756118 0.0015467496 0.0010219473 0.00015398666 -11.894047 0 769300 -11.894047 -11.894047 0.00019236911 0.00023197456 0.00078335174 -0.00043821897 -11.894047 0 769400 -11.894047 -11.894047 1.2331454e-06 -8.8688882e-09 1.0382718e-05 -6.6744133e-06 -11.894047 0 769416 -11.894047 -11.894047 -9.5965634e-09 9.8576443e-07 -1.0126474e-06 -1.9066818e-09 -11.894047 0 Loop time of 1.24241 on 1 procs for 706 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8928539003 -11.8940474804 -11.8940474804 Force two-norm initial, final = 0.139486 2.08922e-09 Force max component initial, final = 0.129947 5.00549e-10 Final line search alpha, max atom move = 0.5 2.50274e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 83.74 Neigh | 0.015153 | 0.015153 | 0.015153 | 0.0 | 1.22 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 3.73 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.07 Other | | 0.1394 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 13 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 : 769416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769416 -11.90273 -11.90273 -98.299724 -22.992185 13.375829 -285.28282 -11.90273 0 769500 -11.903904 -11.903904 3.4429276 1.9130045 5.2919486 3.1238297 -11.903904 0 769600 -11.903912 -11.903912 -0.13893003 -0.33682834 -0.242317 0.16235524 -11.903912 0 769700 -11.903913 -11.903913 -0.024214266 0.0019466071 -0.027758089 -0.046831316 -11.903913 0 769800 -11.903913 -11.903913 0.0014038659 0.0012024166 0.0014904925 0.0015186885 -11.903913 0 769885 -11.903913 -11.903913 7.6144608e-05 0.00015938496 1.6748027e-05 5.2300836e-05 -11.903913 0 Loop time of 0.896143 on 1 procs for 469 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 = -11.9027303641 -11.9039125226 -11.9039125226 Force two-norm initial, final = 0.138373 7.82031e-08 Force max component initial, final = 0.128237 7.15939e-08 Final line search alpha, max atom move = 1 7.15939e-08 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74391 | 0.74391 | 0.74391 | 0.0 | 83.01 Neigh | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.27 Comm | 0.031708 | 0.031708 | 0.031708 | 0.0 | 3.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.09053 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 22 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 : 769885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769885 -11.912093 -11.912093 -92.175741 -37.621671 22.202836 -261.10839 -11.912093 0 769900 -11.912948 -11.912948 3.3974313 5.8074122 24.193726 -19.808845 -11.912948 0 770000 -11.913095 -11.913095 -0.053331258 -0.73302177 2.1077017 -1.5346737 -11.913095 0 770100 -11.913096 -11.913096 0.0025410129 0.02322617 -0.03866303 0.023059899 -11.913096 0 770200 -11.913096 -11.913096 0.00015006618 -0.00037298164 0.0014350698 -0.00061188963 -11.913096 0 770300 -11.913096 -11.913096 -1.1953944e-05 -8.1317328e-07 2.2603645e-06 -3.7309022e-05 -11.913096 0 770400 -11.913096 -11.913096 -1.9581573e-05 -1.7873038e-05 -1.7167643e-05 -2.3704038e-05 -11.913096 0 770500 -11.913096 -11.913096 -1.5721373e-07 -1.454517e-07 -1.3661694e-07 -1.8957254e-07 -11.913096 0 770585 -11.913096 -11.913096 8.8644797e-08 1.1711164e-07 6.546401e-08 8.335874e-08 -11.913096 0 Loop time of 1.41953 on 1 procs for 700 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9120927173 -11.9130958412 -11.9130958412 Force two-norm initial, final = 0.127871 7.66936e-11 Force max component initial, final = 0.1173 5.25791e-11 Final line search alpha, max atom move = 1 5.25791e-11 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 82.79 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 1.69 Comm | 0.070389 | 0.070389 | 0.070389 | 0.0 | 4.96 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.149 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 9 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 : 770585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770585 -11.919843 -11.919843 -74.994596 -52.192638 35.38636 -208.17751 -11.919843 0 770600 -11.920392 -11.920392 -8.5830624 -14.903113 -10.974368 0.12829383 -11.920392 0 770700 -11.92048 -11.92048 -1.6283475 -1.9403304 -1.4616317 -1.4830806 -11.92048 0 770800 -11.920481 -11.920481 -0.59242051 -0.24908193 -0.88061248 -0.64756712 -11.920481 0 770900 -11.920482 -11.920482 -0.11866304 -0.14919812 0.0072288707 -0.21401987 -11.920482 0 771000 -11.920482 -11.920482 0.0030882215 -0.0043764121 0.016365713 -0.0027246366 -11.920482 0 771100 -11.920482 -11.920482 -0.0013870025 -0.0010331116 -0.0024841311 -0.00064376476 -11.920482 0 771200 -11.920482 -11.920482 1.853068e-06 2.7897312e-06 1.486939e-06 1.2825339e-06 -11.920482 0 771272 -11.920482 -11.920482 7.820133e-08 -5.3672657e-08 1.1284427e-07 1.7543238e-07 -11.920482 0 Loop time of 1.55344 on 1 procs for 687 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9198430135 -11.9204816332 -11.9204816332 Force two-norm initial, final = 0.10486 1.20024e-10 Force max component initial, final = 0.093471 7.87772e-11 Final line search alpha, max atom move = 1 7.87772e-11 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 84.56 Neigh | 0.011711 | 0.011711 | 0.011711 | 0.0 | 0.75 Comm | 0.04781 | 0.04781 | 0.04781 | 0.0 | 3.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.1794 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 10 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 : 771272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771272 -11.924794 -11.924794 -50.959641 -68.357035 48.898768 -133.42066 -11.924794 0 771300 -11.925021 -11.925021 5.2449699 3.5958097 7.1875361 4.9515639 -11.925021 0 771400 -11.925044 -11.925044 -0.31585661 0.17060969 -1.1719083 0.053728759 -11.925044 0 771500 -11.925044 -11.925044 -0.51992408 -0.81504934 -0.59475076 -0.14997213 -11.925044 0 771600 -11.925044 -11.925044 -0.049716212 -0.054430908 -0.20199248 0.10727475 -11.925044 0 771683 -11.925044 -11.925044 0.00010836555 -6.6437701e-05 7.6895839e-05 0.00031463852 -11.925044 0 Loop time of 1.16426 on 1 procs for 411 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9247942642 -11.9250445 -11.9250445 Force two-norm initial, final = 0.0747708 5.8032e-07 Force max component initial, final = 0.0598809 1.41223e-07 Final line search alpha, max atom move = 0.5 7.06116e-08 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95702 | 0.95702 | 0.95702 | 0.0 | 82.20 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 1.14 Comm | 0.028496 | 0.028496 | 0.028496 | 0.0 | 2.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.04 Other | | 0.1649 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 10 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 : 771683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771683 -11.926325 -11.926325 -14.412409 -70.18419 64.150373 -37.203409 -11.926325 0 771700 -11.92635 -11.92635 2.9996226 8.1556621 -5.6727958 6.5160015 -11.92635 0 771800 -11.926352 -11.926352 -0.13285069 -0.081504515 -0.24103557 -0.076011978 -11.926352 0 771900 -11.926352 -11.926352 0.025506171 0.11903077 0.13236998 -0.17488223 -11.926352 0 772000 -11.926352 -11.926352 0.0051691822 -0.0029560657 0.0078356985 0.010627914 -11.926352 0 772100 -11.926352 -11.926352 7.175556e-06 -1.133204e-05 1.2908592e-05 1.9950116e-05 -11.926352 0 772200 -11.926352 -11.926352 -9.2692995e-09 1.5427461e-08 -2.4990489e-08 -1.8244871e-08 -11.926352 0 772300 -11.926352 -11.926352 1.7139405e-09 6.8180836e-10 3.0621484e-09 1.3978646e-09 -11.926352 0 772374 -11.926352 -11.926352 1.1190863e-11 8.2526999e-11 -2.1955725e-10 1.7060284e-10 -11.926352 0 Loop time of 2.33327 on 1 procs for 691 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9263251017 -11.9263515503 -11.9263515503 Force two-norm initial, final = 0.0463395 1.95974e-13 Force max component initial, final = 0.0314915 9.84833e-14 Final line search alpha, max atom move = 1 9.84833e-14 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9613 | 1.9613 | 1.9613 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 5.67 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.2387 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772374 -11.924787 -11.924787 16.902548 -68.654913 72.714189 46.64837 -11.924787 0 772400 -11.924822 -11.924822 8.0299916 5.1487236 5.8856816 13.05557 -11.924822 0 772500 -11.924823 -11.924823 -0.70425731 -0.78900276 -0.74242348 -0.58134568 -11.924823 0 772600 -11.924824 -11.924824 -0.18625615 -0.16517049 -0.081696276 -0.31190167 -11.924824 0 772700 -11.924824 -11.924824 -0.07346987 -0.16324762 -0.10498296 0.047820967 -11.924824 0 772800 -11.924824 -11.924824 0.032872518 0.01142508 0.048183239 0.039009234 -11.924824 0 772900 -11.924824 -11.924824 0.0060994428 0.012429862 5.1004977e-05 0.0058174613 -11.924824 0 773000 -11.924824 -11.924824 0.0019778705 -0.00075744074 0.0044927624 0.0021982897 -11.924824 0 773100 -11.924824 -11.924824 -2.0686211e-05 -7.7552758e-06 -7.3456388e-05 1.915303e-05 -11.924824 0 773200 -11.924824 -11.924824 -3.79752e-06 -8.9692409e-06 -1.1324011e-06 -1.2909179e-06 -11.924824 0 773284 -11.924824 -11.924824 -1.5632195e-08 -6.7453521e-09 -6.6502742e-08 2.6351509e-08 -11.924824 0 Loop time of 2.98212 on 1 procs for 910 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 = -11.9247868608 -11.9248235834 -11.9248235834 Force two-norm initial, final = 0.0502766 3.53675e-11 Force max component initial, final = 0.0326245 2.98329e-11 Final line search alpha, max atom move = 1 2.98329e-11 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4165 | 2.4165 | 2.4165 | 0.0 | 81.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 3.74 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.4529 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773284 -11.921305 -11.921305 40.242875 -60.672573 75.80591 105.59529 -11.921305 0 773300 -11.921433 -11.921433 -9.5083397 -24.846935 -4.4920552 0.81397088 -11.921433 0 773400 -11.921453 -11.921453 -0.0064471819 0.14920761 -0.0013740427 -0.16717511 -11.921453 0 773500 -11.921453 -11.921453 0.042189253 0.03111804 0.091657271 0.0037924473 -11.921453 0 773600 -11.921453 -11.921453 0.0056463415 0.0054612664 0.0052106686 0.0062670896 -11.921453 0 773639 -11.921453 -11.921453 -4.4654696e-07 -0.00019005614 5.0512679e-05 0.00013820382 -11.921453 0 Loop time of 1.18207 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9213052841 -11.9214527785 -11.9214527785 Force two-norm initial, final = 0.0672646 1.98405e-07 Force max component initial, final = 0.0473808 8.53151e-08 Final line search alpha, max atom move = 0.5 4.26575e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063187 | 0.063187 | 0.063187 | 0.0 | 5.35 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.03 Other | | 0.09932 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 773639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773639 -11.917065 -11.917065 49.442158 -51.369939 67.959724 131.73669 -11.917065 0 773700 -11.917282 -11.917282 -1.4493391 -1.5851547 -1.1263182 -1.6365444 -11.917282 0 773800 -11.917286 -11.917286 -0.21873172 -0.35149369 -0.023501078 -0.28120038 -11.917286 0 773900 -11.917286 -11.917286 -0.0010265528 -0.005848343 0.005245975 -0.0024772906 -11.917286 0 773994 -11.917286 -11.917286 2.2599173e-07 3.4380527e-06 -4.5384615e-06 1.778384e-06 -11.917286 0 Loop time of 1.19918 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.917064565 -11.9172856872 -11.9172856872 Force two-norm initial, final = 0.0745038 5.36715e-08 Force max component initial, final = 0.0591218 1.11023e-08 Final line search alpha, max atom move = 0.5 5.55113e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96568 | 0.96568 | 0.96568 | 0.0 | 80.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035116 | 0.035116 | 0.035116 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.04 Other | | 0.1979 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 773994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773994 -11.912888 -11.912888 50.046824 -42.37793 58.09541 134.42299 -11.912888 0 774000 -11.913042 -11.913042 7.2027154 -12.653187 36.386694 -2.125361 -11.913042 0 774100 -11.913109 -11.913109 0.42102931 0.19351113 0.25958755 0.80998925 -11.913109 0 774200 -11.913109 -11.913109 -0.43212145 -0.13563596 -0.32831019 -0.8324182 -11.913109 0 774300 -11.913109 -11.913109 0.04004119 0.047516179 0.023388708 0.049218684 -11.913109 0 774400 -11.913109 -11.913109 -0.00068888737 0.0015662462 -0.0026673632 -0.00096554509 -11.913109 0 774500 -11.913109 -11.913109 -0.00020780635 0.00020733469 -0.00029301183 -0.00053774191 -11.913109 0 774600 -11.913109 -11.913109 -9.5471186e-07 -5.4440868e-07 -1.4455238e-06 -8.7420307e-07 -11.913109 0 774676 -11.913109 -11.913109 3.5920976e-07 4.4639366e-07 4.5780868e-07 1.7342693e-07 -11.913109 0 Loop time of 2.25076 on 1 procs for 682 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 = -11.9128882028 -11.9131091778 -11.9131091778 Force two-norm initial, final = 0.072683 3.28173e-10 Force max component initial, final = 0.0603415 2.05538e-10 Final line search alpha, max atom move = 1 2.05538e-10 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.904 | 1.904 | 1.904 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 1.92 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.3025 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 774676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774676 -11.909262 -11.909262 44.534916 -32.013126 47.442431 118.17544 -11.909262 0 774700 -11.909418 -11.909418 4.0616521 4.5261964 -0.18958082 7.8483407 -11.909418 0 774800 -11.909433 -11.909433 0.10131197 0.14609407 0.17512516 -0.017283309 -11.909433 0 774900 -11.909433 -11.909433 -0.00017553451 -0.00086140405 0.0025334795 -0.002198679 -11.909433 0 775000 -11.909433 -11.909433 -0.00020947051 -0.00017889 -0.00030063156 -0.00014888998 -11.909433 0 775031 -11.909433 -11.909433 7.9177326e-09 5.9100697e-07 3.9656179e-07 -9.6381557e-07 -11.909433 0 Loop time of 1.14484 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9092616456 -11.9094331693 -11.9094331693 Force two-norm initial, final = 0.0627615 6.28963e-09 Force max component initial, final = 0.0530607 1.32263e-09 Final line search alpha, max atom move = 0.5 6.61315e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95856 | 0.95856 | 0.95856 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037933 | 0.037933 | 0.037933 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.04 Other | | 0.1478 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 775031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775031 -11.906442 -11.906442 34.06081 -23.636621 34.022433 91.796619 -11.906442 0 775100 -11.906546 -11.906546 -2.7555815 -3.1789085 -2.7548747 -2.3329612 -11.906546 0 775200 -11.906547 -11.906547 -0.019402454 0.16229563 -0.26537441 0.04487142 -11.906547 0 775300 -11.906547 -11.906547 0.037875543 0.085013904 -0.021248356 0.04986108 -11.906547 0 775400 -11.906547 -11.906547 -0.0037384019 0.0055073992 -0.01154481 -0.0051777947 -11.906547 0 775473 -11.906547 -11.906547 0.00096923638 0.017357718 -0.011154406 -0.0032956026 -11.906547 0 Loop time of 1.40274 on 1 procs for 442 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 = -11.9064418615 -11.9065467684 -11.9065467684 Force two-norm initial, final = 0.0482341 9.52602e-06 Force max component initial, final = 0.0412255 7.79707e-06 Final line search alpha, max atom move = 1 7.79707e-06 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045939 | 0.045939 | 0.045939 | 0.0 | 3.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Other | | 0.1837 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 775473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775473 -11.904568 -11.904568 23.588532 -14.113197 22.824496 62.054297 -11.904568 0 775500 -11.904612 -11.904612 0.10495811 0.47355754 0.39596638 -0.55464959 -11.904612 0 775600 -11.904615 -11.904615 -0.017352789 0.00067863432 -0.0026763647 -0.050060636 -11.904615 0 775700 -11.904615 -11.904615 0.0011247587 0.0019814017 -0.0012283312 0.0026212055 -11.904615 0 775800 -11.904615 -11.904615 -5.6676059e-06 6.4261539e-05 -3.348674e-05 -4.7777617e-05 -11.904615 0 775900 -11.904615 -11.904615 1.5885746e-06 8.6708004e-07 1.9335481e-06 1.9650956e-06 -11.904615 0 775965 -11.904615 -11.904615 -1.8862141e-07 -6.0628395e-07 2.0411888e-07 -1.6369917e-07 -11.904615 0 Loop time of 1.67164 on 1 procs for 492 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 = -11.904567626 -11.9046153643 -11.9046153643 Force two-norm initial, final = 0.0323591 2.99615e-10 Force max component initial, final = 0.0278731 2.72368e-10 Final line search alpha, max atom move = 1 2.72368e-10 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077929 | 0.077929 | 0.077929 | 0.0 | 4.66 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.03 Other | | 0.1524 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775965 -11.903711 -11.903711 10.76862 -7.4407923 10.594764 29.151889 -11.903711 0 776000 -11.903721 -11.903721 -1.2057205 1.7720653 -1.1648883 -4.2243385 -11.903721 0 776100 -11.903722 -11.903722 -0.035714827 -0.082063868 0.0024223504 -0.027502964 -11.903722 0 776195 -11.903722 -11.903722 0.0036505954 -0.0003415539 0.0063730245 0.0049203157 -11.903722 0 Loop time of 0.773775 on 1 procs for 230 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 = -11.9037109957 -11.9037215226 -11.9037215226 Force two-norm initial, final = 0.0152434 4.49169e-06 Force max component initial, final = 0.0130958 2.86306e-06 Final line search alpha, max atom move = 1 2.86306e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68393 | 0.68393 | 0.68393 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 2.99 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Other | | 0.06642 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776195 -11.903883 -11.903883 -2.121376 0.29109393 -1.7713516 -4.8838703 -11.903883 0 776200 -11.903883 -11.903883 0.055418737 0.3224861 0.20053033 -0.35676021 -11.903883 0 776300 -11.903883 -11.903883 -0.038197883 -0.039113967 -0.029289364 -0.046190319 -11.903883 0 776400 -11.903883 -11.903883 1.8671449e-05 1.2738393e-05 1.1833501e-05 3.1442453e-05 -11.903883 0 776500 -11.903883 -11.903883 -1.0848553e-07 -9.2387091e-08 -1.3937122e-07 -9.369829e-08 -11.903883 0 776600 -11.903883 -11.903883 4.0623471e-09 5.767967e-09 1.5303636e-09 4.8887108e-09 -11.903883 0 776634 -11.903883 -11.903883 1.2140805e-09 8.5812191e-10 2.2636521e-09 5.2046743e-10 -11.903883 0 Loop time of 1.0765 on 1 procs for 439 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9038825473 -11.903882823 -11.903882823 Force two-norm initial, final = 0.00247377 1.1558e-12 Force max component initial, final = 0.00219409 1.01694e-12 Final line search alpha, max atom move = 1 1.01694e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86972 | 0.86972 | 0.86972 | 0.0 | 80.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037445 | 0.037445 | 0.037445 | 0.0 | 3.48 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.1687 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776634 -11.905081 -11.905081 -14.259557 8.0110816 -13.038236 -37.751517 -11.905081 0 776700 -11.905099 -11.905099 0.30774437 -1.2560451 -0.60200902 2.7812873 -11.905099 0 776800 -11.905099 -11.905099 -0.10125257 -0.20722176 -0.11040334 0.013867373 -11.905099 0 776900 -11.905099 -11.905099 -0.069895941 -0.071900561 -0.084068687 -0.053718576 -11.905099 0 777000 -11.905099 -11.905099 0.0081983328 0.024091071 0.0069938314 -0.0064899037 -11.905099 0 777082 -11.905099 -11.905099 0.0039201158 0.0023385677 0.01030203 -0.00088025033 -11.905099 0 Loop time of 1.00711 on 1 procs for 448 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9050812867 -11.9050991689 -11.9050991689 Force two-norm initial, final = 0.0194648 4.93987e-06 Force max component initial, final = 0.0169597 4.62785e-06 Final line search alpha, max atom move = 1 4.62785e-06 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84303 | 0.84303 | 0.84303 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 3.48 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.1284 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777082 -11.907273 -11.907273 -23.882198 18.591582 -23.673992 -66.564183 -11.907273 0 777100 -11.907327 -11.907327 6.6596939 6.8011323 2.7271255 10.450824 -11.907327 0 777200 -11.907332 -11.907332 -0.14930129 0.49396036 -0.20295679 -0.73890744 -11.907332 0 777300 -11.907332 -11.907332 0.035796775 0.01913229 0.063104034 0.025154 -11.907332 0 777400 -11.907332 -11.907332 0.0011731311 -0.0038568657 0.011687281 -0.0043110218 -11.907332 0 777500 -11.907332 -11.907332 0.001374696 0.002028093 0.0030233932 -0.0009273982 -11.907332 0 777600 -11.907332 -11.907332 0.00025920912 0.0003736828 0.0012484266 -0.00084448205 -11.907332 0 777700 -11.907332 -11.907332 0.001080108 0.0010136581 0.002449257 -0.00022259123 -11.907332 0 777788 -11.907332 -11.907332 -4.7548456e-07 5.4093352e-06 -2.4188447e-05 1.7352658e-05 -11.907332 0 Loop time of 1.50861 on 1 procs for 706 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9072730258 -11.9073319091 -11.9073319091 Force two-norm initial, final = 0.0349541 1.5163e-07 Force max component initial, final = 0.0299015 4.06191e-08 Final line search alpha, max atom move = 0.5 2.03095e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056016 | 0.056016 | 0.056016 | 0.0 | 3.71 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1991 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 777788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777788 -11.910372 -11.910372 -35.115384 23.455179 -34.837191 -93.96414 -11.910372 0 777800 -11.910466 -11.910466 0.8918356 -3.9632932 9.6655959 -3.0267959 -11.910466 0 777900 -11.910489 -11.910489 0.22511126 0.17360865 0.055498346 0.4462268 -11.910489 0 778000 -11.910489 -11.910489 0.60485188 0.64549329 0.078909832 1.0901525 -11.910489 0 778100 -11.910489 -11.910489 0.17495246 -0.04003677 0.33496762 0.22992653 -11.910489 0 778200 -11.910489 -11.910489 -0.036658121 -0.11038603 -0.012974594 0.013386258 -11.910489 0 778300 -11.910489 -11.910489 0.00021303465 -0.005287366 0.01922015 -0.01329368 -11.910489 0 778400 -11.910489 -11.910489 0.00066112997 -0.00037777599 0.0002140101 0.0021471558 -11.910489 0 778500 -11.910489 -11.910489 2.0639883e-05 2.2353051e-05 1.895734e-05 2.0609257e-05 -11.910489 0 778505 -11.910489 -11.910489 4.6491053e-07 2.5466852e-07 5.0866626e-07 6.3139681e-07 -11.910489 0 Loop time of 1.29735 on 1 procs for 717 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9103715857 -11.9104894186 -11.9104894186 Force two-norm initial, final = 0.0492117 1.14919e-08 Force max component initial, final = 0.0422045 2.1035e-09 Final line search alpha, max atom move = 0.5 1.05175e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048738 | 0.048738 | 0.048738 | 0.0 | 3.76 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1376 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778505 -11.914199 -11.914199 -41.837754 32.37521 -44.990647 -112.89783 -11.914199 0 778600 -11.914374 -11.914374 -0.031666931 -4.0075282 0.7160771 3.1964503 -11.914374 0 778700 -11.914374 -11.914374 -0.031003192 0.45440554 -0.49417812 -0.053236994 -11.914374 0 778800 -11.914375 -11.914375 -0.001772274 -0.13257658 0.22329136 -0.096031593 -11.914375 0 778900 -11.914375 -11.914375 0.00025814761 0.0020311482 0.0034130428 -0.0046697481 -11.914375 0 779000 -11.914375 -11.914375 -0.0010212689 -0.0026045304 -0.00093528774 0.00047601148 -11.914375 0 779100 -11.914375 -11.914375 -0.0013402816 -0.0020946153 6.8154225e-05 -0.0019943836 -11.914375 0 779200 -11.914375 -11.914375 -0.00068761967 0.00031262556 -0.0010461539 -0.0013293307 -11.914375 0 779300 -11.914375 -11.914375 -4.1419889e-05 -8.0099603e-05 -2.4428249e-05 -1.9731815e-05 -11.914375 0 779356 -11.914375 -11.914375 5.8669574e-06 3.907033e-06 7.2018769e-06 6.4919622e-06 -11.914375 0 Loop time of 1.87756 on 1 procs for 851 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9141985636 -11.9143745362 -11.9143745362 Force two-norm initial, final = 0.0601088 8.59645e-09 Force max component initial, final = 0.0506993 3.23364e-09 Final line search alpha, max atom move = 0.5 1.61682e-09 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 82.55 Neigh | 0.0093682 | 0.0093682 | 0.0093682 | 0.0 | 0.50 Comm | 0.060539 | 0.060539 | 0.060539 | 0.0 | 3.22 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.2564 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 6 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 : 779356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779356 -11.91843 -11.91843 -46.240435 40.665339 -54.854579 -124.53206 -11.91843 0 779400 -11.918636 -11.918636 -1.3581985 -1.0385573 -1.8220283 -1.2140099 -11.918636 0 779500 -11.918643 -11.918643 0.19713664 0.19935847 0.71840137 -0.32634992 -11.918643 0 779600 -11.918643 -11.918643 0.0018878374 0.012448203 -0.0026066777 -0.0041780133 -11.918643 0 779700 -11.918643 -11.918643 0.00080680963 4.0727035e-05 0.0027758218 -0.00039611992 -11.918643 0 779712 -11.918643 -11.918643 -9.8277677e-07 4.2145446e-06 -8.5152492e-06 1.3523743e-06 -11.918643 0 Loop time of 1.21107 on 1 procs for 356 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9184297401 -11.9186430979 -11.9186430979 Force two-norm initial, final = 0.0676142 8.24304e-08 Force max component initial, final = 0.0559115 1.88113e-08 Final line search alpha, max atom move = 0.5 9.40564e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024008 | 0.024008 | 0.024008 | 0.0 | 1.98 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.04 Other | | 0.1355 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779712 -11.922523 -11.922523 -43.173844 49.94549 -63.34639 -116.12063 -11.922523 0 779800 -11.922716 -11.922716 0.64235587 0.42474051 1.4600833 0.04224376 -11.922716 0 779900 -11.922717 -11.922717 -0.0044482331 0.0063430042 -0.0087918494 -0.010895854 -11.922717 0 780000 -11.922717 -11.922717 -3.5299792e-05 -0.0010765446 -6.4164904e-05 0.0010348101 -11.922717 0 780031 -11.922717 -11.922717 -2.7697561e-05 0.00022284295 -2.1861794e-05 -0.00028407384 -11.922717 0 Loop time of 1.04807 on 1 procs for 319 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 = -11.922522664 -11.9227165455 -11.9227165455 Force two-norm initial, final = 0.0669924 2.7142e-07 Force max component initial, final = 0.0521223 1.27518e-07 Final line search alpha, max atom move = 1 1.27518e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86478 | 0.86478 | 0.86478 | 0.0 | 82.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 4.08 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.03 Other | | 0.1401 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780031 -11.925604 -11.925604 -31.829781 59.387314 -68.890971 -85.985687 -11.925604 0 780100 -11.925714 -11.925714 -1.0260266 -0.99647552 -3.4111642 1.3295599 -11.925714 0 780200 -11.925714 -11.925714 -0.21035501 -0.099299233 -0.33843869 -0.19332709 -11.925714 0 780300 -11.925714 -11.925714 -0.016652564 -0.010647227 -0.044424194 0.0051137303 -11.925714 0 780400 -11.925714 -11.925714 0.00056376941 0.0017750471 0.00060132347 -0.00068506233 -11.925714 0 780500 -11.925714 -11.925714 2.0209297e-05 -1.9287328e-05 2.556184e-05 5.435338e-05 -11.925714 0 780600 -11.925714 -11.925714 1.5387355e-06 5.0399155e-06 4.1480444e-07 -8.3851341e-07 -11.925714 0 780700 -11.925714 -11.925714 1.2950001e-07 -2.3462241e-07 4.2551042e-07 1.9761203e-07 -11.925714 0 780800 -11.925714 -11.925714 2.5400064e-08 2.8854738e-08 3.5245058e-08 1.2100396e-08 -11.925714 0 780883 -11.925714 -11.925714 3.0493441e-09 4.6114789e-09 -9.9502894e-09 1.4486843e-08 -11.925714 0 Loop time of 2.51887 on 1 procs for 852 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9256035595 -11.9257139551 -11.9257139551 Force two-norm initial, final = 0.0584045 8.30624e-12 Force max component initial, final = 0.0385874 6.50152e-12 Final line search alpha, max atom move = 1 6.50152e-12 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1869 | 2.1869 | 2.1869 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079169 | 0.079169 | 0.079169 | 0.0 | 3.14 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.04 Other | | 0.2516 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780883 -11.926556 -11.926556 -8.9854328 68.120464 -69.594826 -25.481936 -11.926556 0 780900 -11.926572 -11.926572 -1.0885213 -0.55779684 -6.0613985 3.3536314 -11.926572 0 781000 -11.926573 -11.926573 0.0011212721 -0.0091003285 0.0047456866 0.0077184582 -11.926573 0 781100 -11.926573 -11.926573 0.00023397492 -0.0032114601 0.001782471 0.0021309138 -11.926573 0 781200 -11.926573 -11.926573 9.8300816e-07 -8.5385084e-06 1.9536173e-06 9.5339157e-06 -11.926573 0 781238 -11.926573 -11.926573 -7.3325371e-09 4.3364192e-07 -1.5647225e-07 -2.9916728e-07 -11.926573 0 Loop time of 0.783141 on 1 procs for 355 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9265556918 -11.9265725848 -11.9265725848 Force two-norm initial, final = 0.0454185 2.02224e-09 Force max component initial, final = 0.0312269 4.22386e-10 Final line search alpha, max atom move = 0.5 2.11193e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65508 | 0.65508 | 0.65508 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 2.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.1064 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 781238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781238 -11.92434 -11.92434 24.727879 72.948975 -64.004304 65.238967 -11.92434 0 781300 -11.924403 -11.924403 1.5661514 -2.451515 3.6082319 3.5417372 -11.924403 0 781400 -11.924403 -11.924403 0.047223822 0.037897889 0.11190041 -0.0081268326 -11.924403 0 781500 -11.924403 -11.924403 0.0029096139 0.003281646 -0.0052940123 0.010741208 -11.924403 0 781600 -11.924403 -11.924403 1.978401e-05 -3.2206716e-05 5.3272956e-05 3.8285789e-05 -11.924403 0 781609 -11.924403 -11.924403 5.9197027e-06 -3.6843623e-05 3.1212272e-05 2.3390459e-05 -11.924403 0 Loop time of 1.11947 on 1 procs for 371 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9243401241 -11.9244028842 -11.9244028842 Force two-norm initial, final = 0.0538709 1.09183e-07 Force max component initial, final = 0.0327304 2.51957e-08 Final line search alpha, max atom move = 0.5 1.25979e-08 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9331 | 0.9331 | 0.9331 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 3.20 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.03 Other | | 0.1501 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781609 -11.918617 -11.918617 63.065338 70.027396 -52.990971 172.15959 -11.918617 0 781700 -11.918988 -11.918988 1.4756882 0.72378548 0.88809462 2.8151844 -11.918988 0 781800 -11.918989 -11.918989 0.60195341 0.44860996 0.52411464 0.83313565 -11.918989 0 781900 -11.918989 -11.918989 0.025050632 0.081605424 0.093951401 -0.10040493 -11.918989 0 782000 -11.918989 -11.918989 0.024260194 -0.0086068749 0.075442743 0.0059447132 -11.918989 0 782100 -11.918989 -11.918989 0.00082557317 0.0018298453 0.00025535555 0.00039151863 -11.918989 0 782200 -11.918989 -11.918989 0.00010223228 0.00018957528 0.00012793041 -1.0808861e-05 -11.918989 0 782300 -11.918989 -11.918989 4.6383744e-07 -6.0492115e-07 4.1773323e-07 1.5787002e-06 -11.918989 0 782322 -11.918989 -11.918989 1.1039699e-09 -3.4857118e-08 -2.5458546e-10 3.8423613e-08 -11.918989 0 Loop time of 2.09936 on 1 procs for 713 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9186172646 -11.9189885516 -11.9189885516 Force two-norm initial, final = 0.0924848 4.68188e-10 Force max component initial, final = 0.0772526 1.02166e-10 Final line search alpha, max atom move = 0.5 5.10828e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7623 | 1.7623 | 1.7623 | 0.0 | 83.95 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.19 Comm | 0.083554 | 0.083554 | 0.083554 | 0.0 | 3.98 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.2484 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 782322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782322 -11.910117 -11.910117 97.93985 60.223779 -38.471616 272.06739 -11.910117 0 782400 -11.910965 -11.910965 5.5891827 11.821076 4.5394589 0.40701298 -11.910965 0 782500 -11.910969 -11.910969 -0.0028404766 0.21401307 -0.13572129 -0.086813209 -11.910969 0 782600 -11.910969 -11.910969 0.22105266 0.41069833 0.11765376 0.1348059 -11.910969 0 782700 -11.910969 -11.910969 -0.0046678274 0.028979478 -0.041212149 -0.0017708108 -11.910969 0 782800 -11.910969 -11.910969 -0.002507367 -0.0059450702 -0.0099417692 0.0083647385 -11.910969 0 782900 -11.910969 -11.910969 0.0001266321 -0.015536181 0.013648889 0.0022671889 -11.910969 0 782927 -11.910969 -11.910969 -0.0019387081 -0.0065263153 0.003505978 -0.0027957868 -11.910969 0 Loop time of 1.88435 on 1 procs for 605 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101165258 -11.9109691787 -11.9109691787 Force two-norm initial, final = 0.135787 3.72924e-06 Force max component initial, final = 0.122119 2.9307e-06 Final line search alpha, max atom move = 1 2.9307e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.555 | 1.555 | 1.555 | 0.0 | 82.52 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 1.00 Comm | 0.055591 | 0.055591 | 0.055591 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.04 Other | | 0.254 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 5 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 : 782927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782927 -11.900207 -11.900207 119.54562 43.77118 -25.089955 339.95565 -11.900207 0 783000 -11.901444 -11.901444 -2.0115814 -8.1430462 2.2971183 -0.18881646 -11.901444 0 783100 -11.901462 -11.901462 -0.97801589 -1.3602158 -0.026352355 -1.5474795 -11.901462 0 783200 -11.901462 -11.901462 -0.034481559 -0.052306757 -0.022436287 -0.028701632 -11.901462 0 783300 -11.901462 -11.901462 0.00087940787 0.0017469956 -0.00049451426 0.0013857423 -11.901462 0 783400 -11.901462 -11.901462 0.00017306832 9.1846523e-06 0.0003338337 0.0001761866 -11.901462 0 783461 -11.901462 -11.901462 -1.9551087e-06 -5.9447161e-07 -3.2798474e-06 -1.9910072e-06 -11.901462 0 Loop time of 1.60961 on 1 procs for 534 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9002067175 -11.9014620386 -11.9014620386 Force two-norm initial, final = 0.166131 2.30543e-09 Force max component initial, final = 0.152659 1.47371e-09 Final line search alpha, max atom move = 1 1.47371e-09 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3866 | 1.3866 | 1.3866 | 0.0 | 86.15 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 1.07 Comm | 0.031134 | 0.031134 | 0.031134 | 0.0 | 1.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.03 Other | | 0.174 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 783461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783461 -11.890113 -11.890113 126.59726 27.159881 -14.966106 367.598 -11.890113 0 783500 -11.891474 -11.891474 -12.023498 -57.834894 19.317589 2.4468117 -11.891474 0 783600 -11.891538 -11.891538 0.52757776 0.30512904 1.0117697 0.26583454 -11.891538 0 783700 -11.891538 -11.891538 -0.011365791 0.0072954908 -0.013196427 -0.028196437 -11.891538 0 783800 -11.891538 -11.891538 -0.018536028 -0.020455894 -0.019209348 -0.015942842 -11.891538 0 783900 -11.891538 -11.891538 6.9120188e-05 0.00039912234 -0.000139286 -5.2475775e-05 -11.891538 0 784000 -11.891538 -11.891538 -6.8558045e-07 1.8776301e-07 -4.51534e-07 -1.7929704e-06 -11.891538 0 784027 -11.891538 -11.891538 1.9442069e-07 -1.4471458e-07 3.0029174e-07 4.2768491e-07 -11.891538 0 Loop time of 1.74291 on 1 procs for 566 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 = -11.8901125186 -11.8915381653 -11.8915381653 Force two-norm initial, final = 0.178341 3.90695e-10 Force max component initial, final = 0.165165 1.92145e-10 Final line search alpha, max atom move = 1 1.92145e-10 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 83.56 Neigh | 0.005614 | 0.005614 | 0.005614 | 0.0 | 0.32 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 3.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.03 Other | | 0.2148 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 5 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 : 784027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784027 -11.880581 -11.880581 122.45987 9.3864092 -7.868775 365.86197 -11.880581 0 784100 -11.88195 -11.88195 1.4789705 -0.5314772 -9.2964365 14.264825 -11.88195 0 784200 -11.881961 -11.881961 1.8759798 1.4076931 4.6544019 -0.4341556 -11.881961 0 784300 -11.881964 -11.881964 0.06813264 -1.2211016 1.4044018 0.021097715 -11.881964 0 784400 -11.881964 -11.881964 -0.011899574 0.22613129 -0.38761331 0.1257833 -11.881964 0 784500 -11.881964 -11.881964 -0.00011058509 0.0014401374 0.0001682904 -0.0019401831 -11.881964 0 784523 -11.881964 -11.881964 2.9430228e-05 0.0022304613 0.0013510527 -0.0034932233 -11.881964 0 Loop time of 1.5111 on 1 procs for 496 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8805811722 -11.8819644177 -11.8819644177 Force two-norm initial, final = 0.176772 2.47099e-06 Force max component initial, final = 0.164486 1.5704e-06 Final line search alpha, max atom move = 1 1.5704e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 86.37 Neigh | 0.0045023 | 0.0045023 | 0.0045023 | 0.0 | 0.30 Comm | 0.061185 | 0.061185 | 0.061185 | 0.0 | 4.05 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.04 Other | | 0.1395 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 4 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 : 784523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784523 -11.871969 -11.871969 113.6158 0.025684051 -3.4492297 344.27094 -11.871969 0 784600 -11.873172 -11.873172 -2.9720241 -2.0562562 3.7064255 -10.566242 -11.873172 0 784700 -11.87318 -11.87318 0.2049294 0.50859065 -0.0048966885 0.11109424 -11.87318 0 784800 -11.87318 -11.87318 0.036015768 -0.076320592 0.019291265 0.16507663 -11.87318 0 784900 -11.87318 -11.87318 -0.02536606 -0.04308594 -0.066120514 0.033108274 -11.87318 0 785000 -11.87318 -11.87318 -0.00024222976 0.00034516952 0.0010744293 -0.0021462881 -11.87318 0 785100 -11.87318 -11.87318 0.00014244663 -4.2236108e-05 0.00018875449 0.00028082152 -11.87318 0 785125 -11.87318 -11.87318 -0.00043892849 -0.00022178104 -0.00077938974 -0.00031561468 -11.87318 0 Loop time of 1.82178 on 1 procs for 602 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8719693237 -11.8731804062 -11.8731804062 Force two-norm initial, final = 0.166033 4.20073e-07 Force max component initial, final = 0.154876 3.50811e-07 Final line search alpha, max atom move = 1 3.50811e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 82.45 Neigh | 0.0219 | 0.0219 | 0.0219 | 0.0 | 1.20 Comm | 0.067971 | 0.067971 | 0.067971 | 0.0 | 3.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.03 Other | | 0.229 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 785125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785125 -11.864397 -11.864397 101.83402 -6.2842798 -0.93346271 312.71979 -11.864397 0 785200 -11.865387 -11.865387 9.7491481 3.7339853 28.442368 -2.9289091 -11.865387 0 785300 -11.865391 -11.865391 1.1495197 1.7965714 0.63116176 1.0208259 -11.865391 0 785400 -11.865391 -11.865391 0.0091032707 -0.05809029 -0.18162204 0.26702214 -11.865391 0 785500 -11.865391 -11.865391 -0.00023022087 -0.023216028 -0.0068163406 0.029341706 -11.865391 0 785600 -11.865391 -11.865391 0.00014943701 0.00013884572 0.00015712562 0.0001523397 -11.865391 0 785614 -11.865391 -11.865391 -4.2104048e-05 -5.5711086e-05 -3.0488508e-05 -4.0112549e-05 -11.865391 0 Loop time of 1.5491 on 1 procs for 489 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8643966746 -11.8653909986 -11.8653909986 Force two-norm initial, final = 0.150569 3.462e-08 Force max component initial, final = 0.140767 2.50941e-08 Final line search alpha, max atom move = 1 2.50941e-08 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054484 | 0.054484 | 0.054484 | 0.0 | 3.52 Output | 0.012384 | 0.012384 | 0.012384 | 0.0 | 0.80 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.04 Other | | 0.1043 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785614 -11.866273 -11.866273 -10.353395 -2.4210949 3.7301435 -32.369235 -11.866273 0 785700 -11.866286 -11.866286 -0.05155026 -0.036118232 -0.017960306 -0.10057224 -11.866286 0 785800 -11.866286 -11.866286 -0.0012382031 -0.0022972422 0.0002266312 -0.0016439984 -11.866286 0 785900 -11.866286 -11.866286 -4.4532546e-07 -3.0623228e-09 -2.4003061e-06 1.067392e-06 -11.866286 0 785987 -11.866286 -11.866286 7.4349609e-09 9.7164176e-09 8.4397523e-09 4.1487128e-09 -11.866286 0 Loop time of 1.14318 on 1 procs for 373 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8662731679 -11.8662856223 -11.8662856223 Force two-norm initial, final = 0.0156954 3.24607e-11 Force max component initial, final = 0.014579 6.94389e-12 Final line search alpha, max atom move = 0.5 3.47195e-12 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92579 | 0.92579 | 0.92579 | 0.0 | 80.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094742 | 0.094742 | 0.094742 | 0.0 | 8.29 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.03 Other | | 0.1222 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 785987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785987 -11.858796 -11.858796 87.963651 -10.790002 0.54718519 274.13377 -11.858796 0 786000 -11.859442 -11.859442 -23.257171 11.943697 6.6557652 -88.370977 -11.859442 0 786100 -11.859559 -11.859559 -1.0167497 -0.34494025 -1.3925167 -1.3127922 -11.859559 0 786200 -11.85956 -11.85956 -0.6632016 -0.0055943696 -1.1263871 -0.85762338 -11.85956 0 786300 -11.85956 -11.85956 -0.2113721 -0.0033216773 -0.27402798 -0.35676664 -11.85956 0 786400 -11.85956 -11.85956 -0.025478972 -0.043914789 -0.0068414329 -0.025680693 -11.85956 0 786500 -11.85956 -11.85956 -0.0010385169 -0.0010725896 -0.00093868788 -0.0011042733 -11.85956 0 786600 -11.85956 -11.85956 -2.1812284e-05 -1.4246217e-05 -3.7744495e-05 -1.3446141e-05 -11.85956 0 786697 -11.85956 -11.85956 -2.001698e-06 -4.4099064e-06 -9.3302193e-07 -6.621656e-07 -11.85956 0 Loop time of 2.13191 on 1 procs for 710 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 = -11.8587957073 -11.8595600855 -11.8595600855 Force two-norm initial, final = 0.131877 3.25567e-09 Force max component initial, final = 0.12346 1.98721e-09 Final line search alpha, max atom move = 1 1.98721e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7774 | 1.7774 | 1.7774 | 0.0 | 83.37 Neigh | 0.019189 | 0.019189 | 0.019189 | 0.0 | 0.90 Comm | 0.085188 | 0.085188 | 0.085188 | 0.0 | 4.00 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.03 Other | | 0.2492 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 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 : 786697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786697 -11.853312 -11.853312 73.957937 -13.248031 1.4998704 233.62197 -11.853312 0 786700 -11.853467 -11.853467 90.431251 0.28020554 -23.352313 294.36586 -11.853467 0 786800 -11.853873 -11.853873 -2.2588525 -3.3637613 0.17057928 -3.5833755 -11.853873 0 786900 -11.853874 -11.853874 -0.019019764 -0.014452113 -0.019558676 -0.023048503 -11.853874 0 787000 -11.853874 -11.853874 -0.0042661407 -0.0082984809 -0.0020219822 -0.0024779589 -11.853874 0 787065 -11.853874 -11.853874 6.4424902e-06 1.2376934e-05 2.5643017e-06 4.3862345e-06 -11.853874 0 Loop time of 1.13064 on 1 procs for 368 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8533121423 -11.8538738287 -11.8538738287 Force two-norm initial, final = 0.112396 2.22092e-07 Force max component initial, final = 0.105269 4.60521e-08 Final line search alpha, max atom move = 0.5 2.3026e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88406 | 0.88406 | 0.88406 | 0.0 | 78.19 Neigh | 0.028385 | 0.028385 | 0.028385 | 0.0 | 2.51 Comm | 0.054242 | 0.054242 | 0.054242 | 0.0 | 4.80 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.03 Other | | 0.1635 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 11 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 : 787065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787065 -11.8488 -11.8488 59.898539 -14.228629 0.71830462 193.20594 -11.8488 0 787100 -11.849171 -11.849171 1.7047954 -5.9354069 8.7137906 2.3360025 -11.849171 0 787200 -11.84919 -11.84919 -0.86708583 -1.4443308 -1.1230058 -0.033920946 -11.84919 0 787300 -11.84919 -11.84919 0.086646779 0.082038555 -0.029435236 0.20733702 -11.84919 0 787400 -11.84919 -11.84919 0.0052823451 0.004043165 -0.023207817 0.035011687 -11.84919 0 787500 -11.84919 -11.84919 -0.0010377158 0.00033796693 -2.064434e-05 -0.0034304699 -11.84919 0 787600 -11.84919 -11.84919 -3.2138293e-06 2.4175942e-06 -3.2000275e-06 -8.8590547e-06 -11.84919 0 787700 -11.84919 -11.84919 -3.2090098e-08 -2.7002809e-10 -3.8168862e-08 -5.7831406e-08 -11.84919 0 787737 -11.84919 -11.84919 1.5173447e-08 2.7683923e-08 2.0015157e-08 -2.178738e-09 -11.84919 0 Loop time of 2.02259 on 1 procs for 672 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8488004514 -11.8491900209 -11.8491900209 Force two-norm initial, final = 0.0929846 1.54923e-11 Force max component initial, final = 0.0870961 1.24849e-11 Final line search alpha, max atom move = 1 1.24849e-11 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7312 | 1.7312 | 1.7312 | 0.0 | 85.59 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.89 Comm | 0.071372 | 0.071372 | 0.071372 | 0.0 | 3.53 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.2012 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 5 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 : 787737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787737 -11.845211 -11.845211 47.510906 -12.586072 0.86678707 154.252 -11.845211 0 787800 -11.845461 -11.845461 3.7286706 6.1649204 1.3436064 3.6774851 -11.845461 0 787900 -11.845462 -11.845462 -0.14205742 0.034610455 -0.3167139 -0.14406883 -11.845462 0 788000 -11.845462 -11.845462 -0.017809738 -0.027323838 -0.15433085 0.12822547 -11.845462 0 788100 -11.845462 -11.845462 -0.0018563506 -0.04286181 0.044328395 -0.0070356367 -11.845462 0 788200 -11.845462 -11.845462 0.0052768185 0.0066696097 0.0060125007 0.0031483451 -11.845462 0 788300 -11.845462 -11.845462 0.00064875396 0.0030615338 -4.5231224e-05 -0.0010700407 -11.845462 0 788400 -11.845462 -11.845462 -0.00019754474 -0.00056896164 -0.0010280733 0.0010044007 -11.845462 0 788500 -11.845462 -11.845462 -0.0012187116 -0.0012402285 -0.0013600835 -0.0010558228 -11.845462 0 788600 -11.845462 -11.845462 -2.5552807e-07 4.9681799e-06 4.3124072e-06 -1.0047171e-05 -11.845462 0 788700 -11.845462 -11.845462 1.4993622e-08 5.104161e-08 -5.5988643e-11 -6.0047558e-09 -11.845462 0 788721 -11.845462 -11.845462 -1.5030126e-09 -1.4931614e-08 -9.4112538e-09 1.983383e-08 -11.845462 0 Loop time of 2.99881 on 1 procs for 984 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 = -11.845210591 -11.845461974 -11.845461974 Force two-norm initial, final = 0.0742308 1.26407e-11 Force max component initial, final = 0.069562 8.94435e-12 Final line search alpha, max atom move = 1 8.94435e-12 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5198 | 2.5198 | 2.5198 | 0.0 | 84.03 Neigh | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 0.14 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 3.83 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.04 Other | | 0.3587 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 4 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 : 788721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788721 -11.842496 -11.842496 35.568812 -10.532167 1.1027641 116.13584 -11.842496 0 788800 -11.842641 -11.842641 1.3996962 -0.20892554 0.36242824 4.045586 -11.842641 0 788900 -11.842641 -11.842641 0.10521978 -0.076300281 -0.16475243 0.55671204 -11.842641 0 789000 -11.842641 -11.842641 -0.037328593 -0.021961188 -0.076463358 -0.013561232 -11.842641 0 789100 -11.842641 -11.842641 0.00073446401 0.00092367602 0.00086273915 0.00041697686 -11.842641 0 789150 -11.842641 -11.842641 -2.5014518e-06 -4.1510503e-06 -7.2833205e-07 -2.6249732e-06 -11.842641 0 Loop time of 1.28213 on 1 procs for 429 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.842495936 -11.8426414493 -11.8426414493 Force two-norm initial, final = 0.0559259 1.01769e-08 Force max component initial, final = 0.0523889 2.18121e-09 Final line search alpha, max atom move = 0.5 1.0906e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 3.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.016552 | 0.016552 | 0.016552 | 0.0 | 1.29 Other | | 0.1352 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789150 -11.840617 -11.840617 24.456497 -7.5188279 0.40314875 80.48517 -11.840617 0 789200 -11.840687 -11.840687 0.23692407 0.14675449 -0.23869924 0.80271697 -11.840687 0 789300 -11.840688 -11.840688 0.020574311 0.00034102721 0.025147607 0.036234299 -11.840688 0 789400 -11.840688 -11.840688 0.00028628537 3.4281984e-05 0.0010119941 -0.00018741998 -11.840688 0 789500 -11.840688 -11.840688 -1.2479852e-06 -1.4714136e-06 2.2700804e-06 -4.5426225e-06 -11.840688 0 789511 -11.840688 -11.840688 3.097077e-09 6.6335879e-10 7.6852563e-08 -6.822469e-08 -11.840688 0 Loop time of 1.12723 on 1 procs for 361 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8406174073 -11.840687891 -11.840687891 Force two-norm initial, final = 0.0387302 1.49592e-09 Force max component initial, final = 0.0363154 3.36173e-10 Final line search alpha, max atom move = 0.5 1.68086e-10 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95189 | 0.95189 | 0.95189 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 4.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.1214 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789511 -11.839549 -11.839549 14.286659 -4.3595616 1.3730708 45.846467 -11.839549 0 789600 -11.839573 -11.839573 0.11640826 0.32337966 -0.03321259 0.059057721 -11.839573 0 789700 -11.839573 -11.839573 -0.02579888 0.12016982 0.037486581 -0.23505304 -11.839573 0 789800 -11.839573 -11.839573 -0.0049350079 -0.0066773999 -0.0026335336 -0.0054940904 -11.839573 0 789900 -11.839573 -11.839573 9.9311921e-06 4.1050706e-05 -9.0294579e-05 7.9037448e-05 -11.839573 0 789992 -11.839573 -11.839573 1.1896905e-06 1.4897177e-06 9.9143601e-07 1.0879178e-06 -11.839573 0 Loop time of 1.45647 on 1 procs for 481 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 = -11.839549496 -11.8395726712 -11.8395726712 Force two-norm initial, final = 0.0220602 1.1483e-09 Force max component initial, final = 0.0206896 6.72351e-10 Final line search alpha, max atom move = 1 6.72351e-10 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060148 | 0.060148 | 0.060148 | 0.0 | 4.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.04 Other | | 0.1274 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789992 -11.83928 -11.83928 4.51651 0.94059574 0.044148131 12.564786 -11.83928 0 790000 -11.839281 -11.839281 0.8060195 1.7921326 -0.55318274 1.1791086 -11.839281 0 790100 -11.839282 -11.839282 0.0082400144 -0.0084514818 0.016082674 0.017088851 -11.839282 0 790200 -11.839282 -11.839282 0.00025414804 0.0009708396 -0.00014631354 -6.2081935e-05 -11.839282 0 790300 -11.839282 -11.839282 1.3558566e-05 -3.6696338e-05 4.3800901e-05 3.3571135e-05 -11.839282 0 790347 -11.839282 -11.839282 3.7903483e-09 -1.4351497e-07 3.9459777e-08 1.1542624e-07 -11.839282 0 Loop time of 1.10244 on 1 procs for 355 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8392800213 -11.8392817212 -11.8392817212 Force two-norm initial, final = 0.00601113 3.42825e-10 Force max component initial, final = 0.0056708 7.38495e-11 Final line search alpha, max atom move = 0.5 3.69247e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90343 | 0.90343 | 0.90343 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 10.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.04 Other | | 0.0852 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790347 -11.839801 -11.839801 -5.7817826 2.2641266 0.29858545 -19.90806 -11.839801 0 790400 -11.839806 -11.839806 0.39657559 0.050303302 0.65759185 0.48183162 -11.839806 0 790500 -11.839806 -11.839806 0.020566058 0.033893498 0.038248608 -0.010443932 -11.839806 0 790600 -11.839806 -11.839806 0.020805587 0.055888814 0.017968424 -0.011440478 -11.839806 0 790700 -11.839806 -11.839806 0.00020781955 -0.00015506955 -0.0026155513 0.0033940795 -11.839806 0 790800 -11.839806 -11.839806 3.9084896e-05 4.9121045e-05 9.5388607e-06 5.8594781e-05 -11.839806 0 790839 -11.839806 -11.839806 -1.4069393e-06 1.6732914e-07 -2.7690345e-06 -1.6191126e-06 -11.839806 0 Loop time of 1.51536 on 1 procs for 492 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 = -11.839800934 -11.8398057368 -11.8398057368 Force two-norm initial, final = 0.00963618 1.45384e-09 Force max component initial, final = 0.00898526 1.24972e-09 Final line search alpha, max atom move = 1 1.24972e-09 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2604 | 1.2604 | 1.2604 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057649 | 0.057649 | 0.057649 | 0.0 | 3.80 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1966 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790839 -11.841118 -11.841118 -16.292464 4.6562013 -0.62217181 -52.911422 -11.841118 0 790900 -11.84115 -11.84115 0.02019829 0.23579235 0.17149201 -0.34668949 -11.84115 0 791000 -11.84115 -11.84115 -0.24741377 -0.1648608 -0.33578581 -0.24159469 -11.84115 0 791100 -11.84115 -11.84115 -0.00062001358 -0.0032675576 -0.012381998 0.013789515 -11.84115 0 791194 -11.84115 -11.84115 -5.5039201e-06 -2.3630078e-05 8.1551323e-06 -1.0368147e-06 -11.84115 0 Loop time of 1.08289 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8411176441 -11.8411502456 -11.8411502456 Force two-norm initial, final = 0.0254331 1.51115e-07 Force max component initial, final = 0.0238799 2.67206e-08 Final line search alpha, max atom move = 0.5 1.33603e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9476 | 0.9476 | 0.9476 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 3.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.04 Other | | 0.102 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791194 -11.843251 -11.843251 -26.701799 6.1568331 -1.5761046 -84.686125 -11.843251 0 791200 -11.843307 -11.843307 -20.840055 -16.564396 -32.348613 -13.607154 -11.843307 0 791300 -11.843334 -11.843334 2.4970936 2.0290828 0.11093949 5.3512585 -11.843334 0 791400 -11.843335 -11.843335 0.088904963 -0.10636542 -0.36200674 0.73508705 -11.843335 0 791500 -11.843336 -11.843336 -0.041318018 -0.26444755 -0.24614354 0.38663703 -11.843336 0 791600 -11.843336 -11.843336 -0.015675638 0.14944793 -0.048024298 -0.14845055 -11.843336 0 791700 -11.843336 -11.843336 -0.00016136987 -0.00054102843 0.00022564902 -0.00016873022 -11.843336 0 791800 -11.843336 -11.843336 -1.0326796e-06 4.8004361e-06 -1.998929e-06 -5.899546e-06 -11.843336 0 791875 -11.843336 -11.843336 -6.3242931e-08 8.1570287e-09 -8.645741e-08 -1.1142841e-07 -11.843336 0 Loop time of 2.11813 on 1 procs for 681 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8432505775 -11.8433355183 -11.8433355183 Force two-norm initial, final = 0.0406638 1.69241e-10 Force max component initial, final = 0.038216 5.02835e-11 Final line search alpha, max atom move = 0.5 2.51418e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 86.86 Neigh | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 0.29 Comm | 0.052784 | 0.052784 | 0.052784 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.2185 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 6 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 : 791875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791875 -11.846236 -11.846236 -34.764253 10.277736 -0.48634453 -114.08415 -11.846236 0 791900 -11.846376 -11.846376 -6.5382246 -6.3576545 -14.019713 0.76269365 -11.846376 0 792000 -11.846396 -11.846396 -0.55396375 -1.0427121 0.77843356 -1.3976127 -11.846396 0 792100 -11.846396 -11.846396 0.043945403 -0.17759231 -0.25519592 0.56462445 -11.846396 0 792200 -11.846396 -11.846396 0.078283221 0.17673816 0.2897752 -0.2316637 -11.846396 0 792300 -11.846396 -11.846396 -0.0013421163 -0.0057426315 -0.0062206116 0.0079368941 -11.846396 0 792400 -11.846396 -11.846396 -0.00018802502 -0.00017132984 -0.00018817601 -0.0002045692 -11.846396 0 792500 -11.846396 -11.846396 -3.5972543e-07 1.3493125e-05 4.9882874e-07 -1.507113e-05 -11.846396 0 792600 -11.846396 -11.846396 2.9015839e-08 4.9710649e-08 -2.6978885e-09 4.0034756e-08 -11.846396 0 792689 -11.846396 -11.846396 -3.4066609e-09 -5.5058385e-09 -1.37064e-08 8.9922556e-09 -11.846396 0 Loop time of 2.53141 on 1 procs for 814 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 = -11.8462360405 -11.8463959375 -11.8463959375 Force two-norm initial, final = 0.0549317 8.01123e-12 Force max component initial, final = 0.0514726 6.18267e-12 Final line search alpha, max atom move = 1 6.18267e-12 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1692 | 2.1692 | 2.1692 | 0.0 | 85.69 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 0.93 Comm | 0.093828 | 0.093828 | 0.093828 | 0.0 | 3.71 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.2438 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 6 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 : 792689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792689 -11.850114 -11.850114 -45.849225 10.097497 -1.7224967 -145.92268 -11.850114 0 792700 -11.850324 -11.850324 37.514156 13.74802 32.403128 66.39132 -11.850324 0 792800 -11.850378 -11.850378 1.044759 0.37888702 1.3871455 1.3682443 -11.850378 0 792900 -11.850378 -11.850378 0.00061190537 -0.031054813 0.031901255 0.00098927373 -11.850378 0 792989 -11.850378 -11.850378 -1.8253481e-05 -2.2963722e-05 -7.332131e-05 4.152459e-05 -11.850378 0 Loop time of 0.939533 on 1 procs for 300 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 = -11.8501144514 -11.8503782475 -11.8503782475 Force two-norm initial, final = 0.0701188 8.63168e-08 Force max component initial, final = 0.065821 3.30632e-08 Final line search alpha, max atom move = 1 3.30632e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 78.19 Neigh | 0.0072603 | 0.0072603 | 0.0072603 | 0.0 | 0.77 Comm | 0.030087 | 0.030087 | 0.030087 | 0.0 | 3.20 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.03 Other | | 0.1672 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 7 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 : 792989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792989 -11.854935 -11.854935 -55.914384 10.809277 -2.3727428 -176.17969 -11.854935 0 793000 -11.855247 -11.855247 44.257081 15.718266 47.111792 69.941186 -11.855247 0 793100 -11.855322 -11.855322 -2.6327611 -3.515751 -6.7463046 2.3637724 -11.855322 0 793200 -11.855327 -11.855327 0.16124086 0.68704031 0.47387105 -0.67718879 -11.855327 0 793300 -11.855327 -11.855327 0.043575654 -0.0008321864 0.045756775 0.085802373 -11.855327 0 793400 -11.855327 -11.855327 -0.00020717546 -0.00043203986 -0.00016568895 -2.3797561e-05 -11.855327 0 793500 -11.855327 -11.855327 -1.6007635e-05 -1.9957315e-05 -2.0078598e-05 -7.9869922e-06 -11.855327 0 793600 -11.855327 -11.855327 -2.2484598e-07 -2.7342463e-07 -2.9622817e-07 -1.0488512e-07 -11.855327 0 793662 -11.855327 -11.855327 -2.087422e-08 -3.2937943e-08 -1.0548171e-08 -1.9136546e-08 -11.855327 0 Loop time of 1.70247 on 1 procs for 673 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 = -11.8549345617 -11.8553271178 -11.8553271178 Force two-norm initial, final = 0.0846598 1.78459e-11 Force max component initial, final = 0.0794429 1.48459e-11 Final line search alpha, max atom move = 1 1.48459e-11 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 83.79 Neigh | 0.045154 | 0.045154 | 0.045154 | 0.0 | 2.65 Comm | 0.077217 | 0.077217 | 0.077217 | 0.0 | 4.54 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.1526 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 19 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 : 793662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793662 -11.860744 -11.860744 -65.332281 10.306289 -1.3105938 -204.99254 -11.860744 0 793700 -11.86125 -11.86125 -20.721444 -25.036405 -12.260697 -24.867232 -11.86125 0 793800 -11.861289 -11.861289 -0.1571828 -0.43161786 -0.16038433 0.1204538 -11.861289 0 793900 -11.861289 -11.861289 0.072888056 0.19706938 0.19639503 -0.17480024 -11.861289 0 794000 -11.861289 -11.861289 0.00023415013 -0.001335666 7.6114828e-05 0.0019620016 -11.861289 0 794100 -11.861289 -11.861289 0.00085554887 0.0024886306 -0.0001169446 0.00019496062 -11.861289 0 794200 -11.861289 -11.861289 -1.6073382e-05 -1.5460142e-05 -8.2626766e-06 -2.4497327e-05 -11.861289 0 794300 -11.861289 -11.861289 6.0426856e-07 2.7304308e-06 -3.4155741e-06 2.4979489e-06 -11.861289 0 794400 -11.861289 -11.861289 3.466984e-08 5.3964348e-08 4.7766223e-08 2.2789494e-09 -11.861289 0 794500 -11.861289 -11.861289 -1.5430986e-09 -5.4466461e-10 -3.29374e-09 -7.9089128e-10 -11.861289 0 794538 -11.861289 -11.861289 4.4007779e-09 -9.4465444e-10 5.0004872e-09 9.1465008e-09 -11.861289 0 Loop time of 2.14735 on 1 procs for 876 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8607443534 -11.8612889615 -11.8612889615 Force two-norm initial, final = 0.0985336 4.80957e-12 Force max component initial, final = 0.0923985 4.12272e-12 Final line search alpha, max atom move = 1 4.12272e-12 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6903 | 1.6903 | 1.6903 | 0.0 | 78.72 Neigh | 0.067358 | 0.067358 | 0.067358 | 0.0 | 3.14 Comm | 0.095396 | 0.095396 | 0.095396 | 0.0 | 4.44 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.2931 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 24 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 : 794538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794538 -11.867576 -11.867576 -74.311686 9.0954994 -0.00061628342 -232.02994 -11.867576 0 794600 -11.868273 -11.868273 -8.4140133 -16.408488 -2.058708 -6.7748442 -11.868273 0 794700 -11.868291 -11.868291 0.43395732 0.25327971 0.22497675 0.82361551 -11.868291 0 794800 -11.868292 -11.868292 -0.036059614 -0.086096599 -0.20343844 0.1813562 -11.868292 0 794900 -11.868292 -11.868292 0.0014091433 -0.034935414 -0.010243622 0.049406466 -11.868292 0 795000 -11.868292 -11.868292 -0.0015520949 -0.0031323413 -0.0017563552 0.0002324117 -11.868292 0 795100 -11.868292 -11.868292 -0.00019196142 -0.00011327245 -2.4568283e-05 -0.00043804353 -11.868292 0 795102 -11.868292 -11.868292 -3.6334962e-05 -3.611537e-05 -3.7139074e-05 -3.575044e-05 -11.868292 0 Loop time of 1.23741 on 1 procs for 564 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8675756131 -11.8682915538 -11.8682915538 Force two-norm initial, final = 0.111595 4.65604e-08 Force max component initial, final = 0.104537 1.67246e-08 Final line search alpha, max atom move = 1 1.67246e-08 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 81.54 Neigh | 0.047629 | 0.047629 | 0.047629 | 0.0 | 3.85 Comm | 0.055064 | 0.055064 | 0.055064 | 0.0 | 4.45 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.05 Other | | 0.1249 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 26 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 : 795102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795102 -11.87543 -11.87543 -84.399968 3.7315312 0.042060413 -256.97349 -11.87543 0 795200 -11.876326 -11.876326 -2.3471245 -6.4493868 3.9381264 -4.530113 -11.876326 0 795300 -11.876327 -11.876327 -0.22927615 0.67301133 -0.58592652 -0.77491325 -11.876327 0 795400 -11.876327 -11.876327 -0.0061543158 -0.013131778 -0.0038195004 -0.0015116695 -11.876327 0 795500 -11.876327 -11.876327 0.0004722183 -0.0014923383 0.0012626586 0.0016463346 -11.876327 0 795539 -11.876327 -11.876327 5.6604997e-06 -5.1572643e-05 -0.00039895837 0.00046751251 -11.876327 0 Loop time of 1.39984 on 1 procs for 437 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 = -11.8754298731 -11.8763272714 -11.8763272714 Force two-norm initial, final = 0.123627 2.87862e-07 Force max component initial, final = 0.115715 2.10525e-07 Final line search alpha, max atom move = 1 2.10525e-07 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 86.55 Neigh | 0.015717 | 0.015717 | 0.015717 | 0.0 | 1.12 Comm | 0.063394 | 0.063394 | 0.063394 | 0.0 | 4.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.04 Other | | 0.1085 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 13 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 : 795539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795539 -11.884205 -11.884205 -90.808583 -1.7366815 3.5837561 -274.27282 -11.884205 0 795600 -11.885222 -11.885222 -1.7712037 -0.036311031 -8.5901643 3.3128644 -11.885222 0 795700 -11.885259 -11.885259 0.4329276 0.16655624 0.57855694 0.55366961 -11.885259 0 795800 -11.885259 -11.885259 -0.11459523 -0.055842051 -0.20344454 -0.084499097 -11.885259 0 795900 -11.885259 -11.885259 0.0030010931 0.00013516135 0.006999696 0.0018684219 -11.885259 0 795913 -11.885259 -11.885259 0.0031643597 0.0055370348 0.0053102889 -0.0013542447 -11.885259 0 Loop time of 0.729005 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 = -11.8842048337 -11.8852592757 -11.8852592757 Force two-norm initial, final = 0.132188 4.19441e-06 Force max component initial, final = 0.123433 2.49008e-06 Final line search alpha, max atom move = 1 2.49008e-06 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58399 | 0.58399 | 0.58399 | 0.0 | 80.11 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 4.12 Comm | 0.029041 | 0.029041 | 0.029041 | 0.0 | 3.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.08532 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 20 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 : 795913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795913 -11.893645 -11.893645 -96.885325 -11.242421 5.8694967 -285.28305 -11.893645 0 796000 -11.894793 -11.894793 -3.0821332 -2.7593784 -2.8692013 -3.61782 -11.894793 0 796100 -11.894796 -11.894796 0.49711354 0.37930744 0.065864949 1.0461682 -11.894796 0 796200 -11.894796 -11.894796 0.023965467 -0.080199261 0.25200166 -0.099905994 -11.894796 0 796300 -11.894796 -11.894796 -0.018473552 -0.031787774 0.0088337685 -0.032466651 -11.894796 0 796400 -11.894796 -11.894796 -0.0010905371 -0.01702493 0.025121193 -0.011367874 -11.894796 0 796500 -11.894796 -11.894796 0.010743745 -0.00059712519 0.026605159 0.0062231996 -11.894796 0 796600 -11.894796 -11.894796 -0.0033363734 -0.0074155333 -0.0049856813 0.0023920944 -11.894796 0 796700 -11.894796 -11.894796 0.00041117608 -0.0044539241 0.00023480132 0.005452651 -11.894796 0 796800 -11.894796 -11.894796 -0.00015236723 -4.705813e-05 3.6344715e-06 -0.00041367803 -11.894796 0 796824 -11.894796 -11.894796 -2.6770014e-06 -8.5758111e-06 -1.1199038e-05 1.1743845e-05 -11.894796 0 Loop time of 2.25322 on 1 procs for 911 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.893645152 -11.8947961719 -11.8947961719 Force two-norm initial, final = 0.137676 1.34711e-08 Force max component initial, final = 0.12831 5.28234e-09 Final line search alpha, max atom move = 1 5.28234e-09 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 80.87 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 1.04 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 5.43 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.05 Other | | 0.2838 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 15 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 : 796824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796824 -11.903241 -11.903241 -95.46138 -22.223749 12.694917 -276.85531 -11.903241 0 796900 -11.904348 -11.904348 7.4502841 13.023102 10.898512 -1.5707619 -11.904348 0 797000 -11.904351 -11.904351 -0.14753244 -0.22015767 -0.09360998 -0.12882966 -11.904351 0 797100 -11.904351 -11.904351 -0.027094633 -0.00095679807 -0.0030684779 -0.077258624 -11.904351 0 797200 -11.904351 -11.904351 -0.01089275 -0.019965424 -0.041122072 0.028409247 -11.904351 0 797300 -11.904351 -11.904351 -0.0054489516 0.00017488379 -0.017010877 0.00048913845 -11.904351 0 797400 -11.904351 -11.904351 -0.00069797491 -0.0011501209 0.00011224612 -0.00105605 -11.904351 0 797500 -11.904351 -11.904351 -0.00029110408 -0.0004995301 0.001430749 -0.0018045311 -11.904351 0 797530 -11.904351 -11.904351 -5.8220232e-07 1.6480856e-05 2.3554284e-06 -2.0582891e-05 -11.904351 0 Loop time of 1.91972 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9032407462 -11.9043514736 -11.9043514736 Force two-norm initial, final = 0.134296 1.62596e-07 Force max component initial, final = 0.124443 4.10206e-08 Final line search alpha, max atom move = 0.5 2.05103e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 83.02 Neigh | 0.022386 | 0.022386 | 0.022386 | 0.0 | 1.17 Comm | 0.07776 | 0.07776 | 0.07776 | 0.0 | 4.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.2247 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 15 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 : 797530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797530 -11.912125 -11.912125 -88.394005 -36.66957 21.349419 -249.86186 -11.912125 0 797600 -11.913015 -11.913015 2.7159358 3.3920787 4.8414139 -0.085685102 -11.913015 0 797700 -11.913021 -11.913021 -0.34142586 -1.5082985 -1.6776873 2.1617082 -11.913021 0 797800 -11.913022 -11.913022 0.063779063 -0.38584233 0.26608275 0.31109677 -11.913022 0 797900 -11.913022 -11.913022 -0.00045911729 -0.01173549 0.0079228921 0.0024352463 -11.913022 0 798000 -11.913022 -11.913022 -7.8502134e-05 -6.9272752e-05 -5.0436133e-05 -0.00011579752 -11.913022 0 798019 -11.913022 -11.913022 -2.8828647e-06 -6.4072245e-06 3.640666e-06 -5.8820356e-06 -11.913022 0 Loop time of 1.50286 on 1 procs for 489 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9121245438 -11.913021618 -11.913021618 Force two-norm initial, final = 0.122284 8.17946e-09 Force max component initial, final = 0.112245 2.87668e-09 Final line search alpha, max atom move = 0.5 1.43834e-09 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 79.25 Neigh | 0.041367 | 0.041367 | 0.041367 | 0.0 | 2.75 Comm | 0.071142 | 0.071142 | 0.071142 | 0.0 | 4.73 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.04 Other | | 0.1987 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 16 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 : 798019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798019 -11.919147 -11.919147 -67.956792 -49.602377 34.681859 -188.94986 -11.919147 0 798100 -11.919669 -11.919669 0.043226345 0.16427994 0.46503343 -0.49963434 -11.919669 0 798200 -11.91967 -11.91967 0.24306474 0.90249782 -0.75547641 0.58217282 -11.91967 0 798300 -11.91967 -11.91967 -0.093273475 -0.026866389 -0.060626379 -0.19232766 -11.91967 0 798400 -11.91967 -11.91967 -0.03684835 -0.073780109 -0.016321301 -0.02044364 -11.91967 0 798500 -11.91967 -11.91967 0.022732438 0.032434356 0.03083286 0.0049300961 -11.91967 0 798600 -11.91967 -11.91967 0.00094743858 0.016441314 0.016546215 -0.030145213 -11.91967 0 798649 -11.91967 -11.91967 6.9710506e-06 -9.7338599e-06 -8.0788988e-06 3.8725911e-05 -11.91967 0 Loop time of 1.84141 on 1 procs for 630 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9191474672 -11.9196699186 -11.9196699186 Force two-norm initial, final = 0.0955858 5.24519e-07 Force max component initial, final = 0.0848386 1.05626e-07 Final line search alpha, max atom move = 0.5 5.28129e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 86.97 Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 0.39 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 2.38 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.1879 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 6 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 : 798649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798649 -11.923195 -11.923195 -41.394646 -63.690823 48.739986 -109.2331 -11.923195 0 798700 -11.923355 -11.923355 3.7001469 -3.1843686 -1.0956559 15.380465 -11.923355 0 798800 -11.92336 -11.92336 -0.31126537 -0.9161866 0.86992619 -0.88753572 -11.92336 0 798900 -11.92336 -11.92336 -0.074943469 -0.012248187 -0.14238003 -0.070202191 -11.92336 0 799000 -11.923361 -11.923361 -0.016653164 -0.027277953 -0.028480406 0.0057988679 -11.923361 0 799100 -11.923361 -11.923361 -0.0001084609 -6.2870163e-05 -0.00014046387 -0.00012204867 -11.923361 0 799200 -11.923361 -11.923361 8.9575043e-06 -2.328631e-05 9.0052e-05 -3.9893178e-05 -11.923361 0 799300 -11.923361 -11.923361 1.7472247e-05 6.7610122e-06 2.6581735e-05 1.9073993e-05 -11.923361 0 799400 -11.923361 -11.923361 -1.0249848e-07 -1.0357835e-06 -3.6468724e-07 1.0929752e-06 -11.923361 0 799500 -11.923361 -11.923361 -1.3282445e-08 -1.5124427e-08 -9.437006e-09 -1.5285901e-08 -11.923361 0 799533 -11.923361 -11.923361 2.2589794e-10 1.6270402e-09 -1.5130222e-09 5.6367584e-10 -11.923361 0 Loop time of 2.28395 on 1 procs for 884 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9231947617 -11.9233605017 -11.9233605017 Force two-norm initial, final = 0.0639294 1.29298e-12 Force max component initial, final = 0.0490276 7.30232e-13 Final line search alpha, max atom move = 1 7.30232e-13 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9771 | 1.9771 | 1.9771 | 0.0 | 86.56 Neigh | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.81 Comm | 0.090964 | 0.090964 | 0.090964 | 0.0 | 3.98 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Other | | 0.196 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 799533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799533 -11.923825 -11.923825 -6.5552961 -66.169296 60.756521 -14.253113 -11.923825 0 799600 -11.923834 -11.923834 -0.041838513 0.093087041 -0.45803255 0.23942997 -11.923834 0 799700 -11.923834 -11.923834 -0.0047155899 0.01890517 -0.02608438 -0.00696756 -11.923834 0 799800 -11.923834 -11.923834 0.00024114543 0.00047495073 0.00087953149 -0.00063104591 -11.923834 0 799888 -11.923834 -11.923834 9.3473867e-07 5.8307006e-07 1.1741403e-06 1.0470056e-06 -11.923834 0 Loop time of 0.559705 on 1 procs for 355 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9238253195 -11.9238342538 -11.9238342538 Force two-norm initial, final = 0.0408866 5.64487e-09 Force max component initial, final = 0.0296929 1.09357e-09 Final line search alpha, max atom move = 0.5 5.46787e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47501 | 0.47501 | 0.47501 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 3.91 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.07 Other | | 0.06233 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 799888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799888 -11.921601 -11.921601 25.820259 -62.811969 70.735386 69.53736 -11.921601 0 799900 -11.921657 -11.921657 5.2672536 -0.13246961 8.9697816 6.9644489 -11.921657 0 800000 -11.921668 -11.921668 1.4405302 1.5356652 0.61071674 2.1752086 -11.921668 0 800100 -11.921668 -11.921668 0.41294073 0.80753358 0.090338971 0.34094965 -11.921668 0 800200 -11.921668 -11.921668 0.064872059 0.11025816 0.036637185 0.047720831 -11.921668 0 800300 -11.921668 -11.921668 -0.0050046348 0.002447392 -0.018615473 0.0011541766 -11.921668 0 800400 -11.921668 -11.921668 0.0008825262 0.0025388248 0.0019341567 -0.0018254029 -11.921668 0 800500 -11.921668 -11.921668 -4.4315914e-05 -0.00018562374 2.4595156e-05 2.8080843e-05 -11.921668 0 800600 -11.921668 -11.921668 7.406622e-05 0.00012834204 -5.5525058e-05 0.00014938168 -11.921668 0 800700 -11.921668 -11.921668 3.0960587e-06 6.8799718e-06 2.4898236e-06 -8.1619372e-08 -11.921668 0 800800 -11.921668 -11.921668 4.6358384e-08 5.6984155e-08 -7.0442736e-09 8.9135269e-08 -11.921668 0 800871 -11.921668 -11.921668 -5.7156333e-10 7.3873424e-10 -6.8543894e-11 -2.3848803e-09 -11.921668 0 Loop time of 2.64776 on 1 procs for 983 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 = -11.9216008948 -11.9216684986 -11.9216684986 Force two-norm initial, final = 0.0541829 1.30335e-12 Force max component initial, final = 0.0317409 1.07012e-12 Final line search alpha, max atom move = 1 1.07012e-12 Iterations, force evaluations = 983 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.264 | 2.264 | 2.264 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087128 | 0.087128 | 0.087128 | 0.0 | 3.29 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.017197 | 0.017197 | 0.017197 | 0.0 | 0.65 Other | | 0.2792 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800871 -11.917707 -11.917707 44.224748 -56.017615 68.508171 120.18369 -11.917707 0 800900 -11.91788 -11.91788 1.049645 15.840574 -5.5977567 -7.0938825 -11.91788 0 801000 -11.917892 -11.917892 0.022550201 -0.043481328 -0.24979762 0.36092955 -11.917892 0 801100 -11.917892 -11.917892 -0.0084728221 0.0059361126 -0.014677523 -0.016677056 -11.917892 0 801200 -11.917892 -11.917892 -1.3867015e-06 7.7665956e-06 -2.8598883e-06 -9.0668117e-06 -11.917892 0 801300 -11.917892 -11.917892 -1.8713776e-05 -2.1201238e-05 -3.2745021e-05 -2.1950702e-06 -11.917892 0 801366 -11.917892 -11.917892 5.4173278e-07 6.9774942e-07 -1.9737894e-06 2.9012383e-06 -11.917892 0 Loop time of 1.53281 on 1 procs for 495 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9177070747 -11.9178922886 -11.9178922886 Force two-norm initial, final = 0.0705684 1.62394e-09 Force max component initial, final = 0.0539362 1.30195e-09 Final line search alpha, max atom move = 1 1.30195e-09 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3665 | 1.3665 | 1.3665 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029011 | 0.029011 | 0.029011 | 0.0 | 1.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.04 Other | | 0.1366 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 801366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801366 -11.913253 -11.913253 53.067514 -47.029265 62.660861 143.57095 -11.913253 0 801400 -11.91349 -11.91349 2.5615871 9.6177649 -3.5081221 1.5751184 -11.91349 0 801500 -11.913503 -11.913503 0.016649868 -0.2561604 0.17678205 0.12932795 -11.913503 0 801600 -11.913503 -11.913503 0.053002782 0.089539838 0.042600817 0.02686769 -11.913503 0 801700 -11.913503 -11.913503 -0.00046037732 0.00035599821 -0.0017395513 2.4211526e-06 -11.913503 0 801798 -11.913503 -11.913503 0.004449947 -0.0019408047 0.006401317 0.0088893285 -11.913503 0 Loop time of 1.48566 on 1 procs for 432 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9132528442 -11.9135025399 -11.9135025399 Force two-norm initial, final = 0.0778999 5.10028e-06 Force max component initial, final = 0.0644452 3.98996e-06 Final line search alpha, max atom move = 1 3.98996e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052626 | 0.052626 | 0.052626 | 0.0 | 3.54 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.03 Other | | 0.198 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801798 -11.908992 -11.908992 51.323572 -39.346728 53.151897 140.16555 -11.908992 0 801800 -11.909014 -11.909014 8.1809732 44.283279 12.391846 -32.132206 -11.909014 0 801900 -11.909228 -11.909228 -0.64123521 -1.1851006 -0.14599947 -0.59260554 -11.909228 0 802000 -11.909228 -11.909228 -0.0017460855 -0.0019246104 -0.002316502 -0.00099714425 -11.909228 0 802100 -11.909228 -11.909228 -0.00045629836 -0.0008689267 0.00035621526 -0.00085618364 -11.909228 0 802200 -11.909228 -11.909228 -4.3143972e-05 -7.2845107e-05 -9.0068623e-06 -4.7579948e-05 -11.909228 0 802300 -11.909228 -11.909228 -2.2618433e-07 -1.3558784e-07 -2.3113742e-07 -3.1182774e-07 -11.909228 0 802400 -11.909228 -11.909228 -1.2097173e-08 -1.0738174e-08 -2.5124285e-08 -4.2906084e-10 -11.909228 0 802432 -11.909228 -11.909228 -2.462935e-09 -1.559736e-10 -5.6682533e-09 -1.5645781e-09 -11.909228 0 Loop time of 2.03076 on 1 procs for 634 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9089918854 -11.9092278797 -11.9092278797 Force two-norm initial, final = 0.0740684 2.6791e-12 Force max component initial, final = 0.0629324 2.54541e-12 Final line search alpha, max atom move = 1 2.54541e-12 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065205 | 0.065205 | 0.065205 | 0.0 | 3.21 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.3356 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802432 -11.905343 -11.905343 44.947316 -29.755772 43.303563 121.29416 -11.905343 0 802500 -11.905516 -11.905516 -1.1331262 6.6430708 -5.3566359 -4.6858135 -11.905516 0 802600 -11.905521 -11.905521 0.56696796 0.18754283 1.2705907 0.24277036 -11.905521 0 802700 -11.905521 -11.905521 0.019816804 0.32030816 -0.35767096 0.096813208 -11.905521 0 802800 -11.905521 -11.905521 -0.0098302933 0.043621103 0.04891842 -0.1220304 -11.905521 0 802900 -11.905521 -11.905521 0.0017101491 0.00073496517 0.001208813 0.0031866693 -11.905521 0 803000 -11.905521 -11.905521 0.00031279932 -0.00014042369 -4.4020908e-05 0.0011228426 -11.905521 0 803100 -11.905521 -11.905521 1.2222075e-05 3.5540168e-06 1.453307e-05 1.8579137e-05 -11.905521 0 803138 -11.905521 -11.905521 8.507799e-10 8.502048e-08 -7.1117184e-08 -1.1350956e-08 -11.905521 0 Loop time of 1.72055 on 1 procs for 706 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.905343229 -11.9055209635 -11.9055209635 Force two-norm initial, final = 0.0632877 2.25094e-10 Force max component initial, final = 0.0544729 4.85673e-11 Final line search alpha, max atom move = 0.5 2.42836e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058637 | 0.058637 | 0.058637 | 0.0 | 3.41 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.05 Other | | 0.2232 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 803138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803138 -11.902535 -11.902535 34.452043 -21.179845 30.988002 93.547971 -11.902535 0 803200 -11.90264 -11.90264 -0.5358097 -0.0078957533 1.7281691 -3.3277024 -11.90264 0 803300 -11.902642 -11.902642 -0.27374984 -0.53735463 -0.17227136 -0.11162351 -11.902642 0 803400 -11.902642 -11.902642 0.0034506132 0.00095567378 0.02629706 -0.016900894 -11.902642 0 803500 -11.902642 -11.902642 -0.0031573254 0.0030136234 0.00033319238 -0.012818792 -11.902642 0 803600 -11.902642 -11.902642 0.00046194586 -0.00040117347 0.001408433 0.00037857807 -11.902642 0 803700 -11.902642 -11.902642 -4.7466817e-05 -4.1762906e-05 -5.4518195e-05 -4.6119348e-05 -11.902642 0 803800 -11.902642 -11.902642 3.2625536e-06 5.2277809e-06 1.1205042e-06 3.4393756e-06 -11.902642 0 803856 -11.902642 -11.902642 5.5701975e-09 -1.5397458e-07 2.7825149e-07 -1.0756632e-07 -11.902642 0 Loop time of 2.1786 on 1 procs for 718 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9025353093 -11.902642303 -11.902642303 Force two-norm initial, final = 0.0483369 2.72114e-10 Force max component initial, final = 0.0420215 1.25008e-10 Final line search alpha, max atom move = 1 1.25008e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 80.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 5.92 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.2987 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 803856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803856 -11.90068 -11.90068 22.112699 -15.180405 19.720362 61.79814 -11.90068 0 803900 -11.900727 -11.900727 -2.9879818 -4.1962486 -2.7691491 -1.9985476 -11.900727 0 804000 -11.900728 -11.900728 -0.0030009743 -0.065436208 0.33105126 -0.27461797 -11.900728 0 804100 -11.900728 -11.900728 -0.036932523 -0.076881579 0.033624599 -0.067540587 -11.900728 0 804200 -11.900728 -11.900728 -0.0025878729 -0.0042531581 -0.0010806606 -0.0024298002 -11.900728 0 804212 -11.900728 -11.900728 -7.8199978e-06 -7.3310838e-06 -1.1644466e-05 -4.4844438e-06 -11.900728 0 Loop time of 0.664646 on 1 procs for 356 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9006802148 -11.9007279498 -11.9007279498 Force two-norm initial, final = 0.0319433 1.97175e-07 Force max component initial, final = 0.0277644 4.04767e-08 Final line search alpha, max atom move = 0.5 2.02383e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53469 | 0.53469 | 0.53469 | 0.0 | 80.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.06 Other | | 0.1077 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 804212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804212 -11.899837 -11.899837 10.375751 -6.9625725 9.5680039 28.521821 -11.899837 0 804300 -11.899848 -11.899848 -0.083160386 0.00941713 -0.28382781 0.024929518 -11.899848 0 804400 -11.899848 -11.899848 0.0010729304 0.00087027251 0.00030764957 0.0020408691 -11.899848 0 804500 -11.899848 -11.899848 8.799482e-08 7.0423043e-06 8.0135265e-07 -7.5796725e-06 -11.899848 0 804555 -11.899848 -11.899848 2.0305083e-07 2.723751e-06 -6.378949e-07 -1.4767036e-06 -11.899848 0 Loop time of 0.696932 on 1 procs for 343 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8998374814 -11.8998478332 -11.8998478332 Force two-norm initial, final = 0.0148003 1.43397e-09 Force max component initial, final = 0.0128157 1.22395e-09 Final line search alpha, max atom move = 1 1.22395e-09 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6062 | 0.6062 | 0.6062 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.05 Other | | 0.07013 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 804555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804555 -11.900019 -11.900019 -1.8185326 1.1040253 -1.5283941 -5.0312291 -11.900019 0 804600 -11.900019 -11.900019 -0.24671055 -0.15455716 -0.23517623 -0.35039828 -11.900019 0 804700 -11.900019 -11.900019 0.0057323676 -0.00074454775 0.00087804437 0.017063606 -11.900019 0 804800 -11.900019 -11.900019 0.00093397031 0.0016697819 0.00064016541 0.00049196366 -11.900019 0 804900 -11.900019 -11.900019 0.00014434664 0.00046753317 0.0017517408 -0.0017862341 -11.900019 0 804910 -11.900019 -11.900019 -8.0052548e-07 1.804645e-06 2.0134215e-05 -2.4340437e-05 -11.900019 0 Loop time of 1.03451 on 1 procs for 355 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9000185923 -11.9000188969 -11.9000188969 Force two-norm initial, final = 0.00256526 2.25891e-07 Force max component initial, final = 0.00226082 4.47443e-08 Final line search alpha, max atom move = 0.5 2.23721e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83015 | 0.83015 | 0.83015 | 0.0 | 80.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073453 | 0.073453 | 0.073453 | 0.0 | 7.10 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.04 Other | | 0.1304 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804910 -11.901221 -11.901221 -14.532942 7.3818234 -12.212722 -38.767927 -11.901221 0 805000 -11.90124 -11.90124 -0.0063733179 0.62665607 -0.126159 -0.51961703 -11.90124 0 805100 -11.90124 -11.90124 0.21519242 0.075363997 0.33009613 0.24011712 -11.90124 0 805200 -11.90124 -11.90124 -0.019774174 0.0054050868 -0.023189741 -0.041537868 -11.90124 0 805300 -11.90124 -11.90124 -6.3475712e-05 -0.00047718532 -0.00029597199 0.00058273018 -11.90124 0 805400 -11.90124 -11.90124 -9.6917758e-06 -7.2881593e-06 -8.7446638e-06 -1.3042504e-05 -11.90124 0 805500 -11.90124 -11.90124 -9.5357261e-08 -9.6791708e-09 1.9718378e-07 -4.7357639e-07 -11.90124 0 805539 -11.90124 -11.90124 -4.9913522e-09 -3.4272472e-10 -5.9881101e-09 -8.6432217e-09 -11.90124 0 Loop time of 0.990472 on 1 procs for 629 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9012212222 -11.9012397528 -11.9012397528 Force two-norm initial, final = 0.0197465 5.027e-12 Force max component initial, final = 0.0174205 3.88388e-12 Final line search alpha, max atom move = 1 3.88388e-12 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84511 | 0.84511 | 0.84511 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036959 | 0.036959 | 0.036959 | 0.0 | 3.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.1077 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805539 -11.903417 -11.903417 -23.734154 17.059943 -21.434166 -66.82824 -11.903417 0 805600 -11.903478 -11.903478 -3.6702946 0.15654616 -7.9670322 -3.2003976 -11.903478 0 805700 -11.903478 -11.903478 -0.044608382 0.0115383 -0.092085066 -0.053278381 -11.903478 0 805800 -11.903478 -11.903478 -0.00069777771 0.0018006772 -0.0025954662 -0.0012985441 -11.903478 0 805895 -11.903478 -11.903478 1.0985706e-07 1.3710381e-07 9.7321976e-08 9.5145388e-08 -11.903478 0 Loop time of 1.09503 on 1 procs for 356 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9034174995 -11.9034781264 -11.9034781264 Force two-norm initial, final = 0.0346574 3.03526e-09 Force max component initial, final = 0.030027 6.40081e-10 Final line search alpha, max atom move = 0.5 3.20041e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93224 | 0.93224 | 0.93224 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 1.92 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.03 Other | | 0.1413 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805895 -11.906529 -11.906529 -35.298345 21.992961 -31.854232 -96.033762 -11.906529 0 805900 -11.906612 -11.906612 -16.337286 5.2746253 -35.621037 -18.665447 -11.906612 0 806000 -11.906651 -11.906651 -0.60629558 -1.413689 -0.43965743 0.034459692 -11.906651 0 806100 -11.906651 -11.906651 0.11147139 -0.30434958 -0.24591117 0.88467492 -11.906651 0 806200 -11.906651 -11.906651 -0.016702045 -0.015573867 -0.030743957 -0.0037883115 -11.906651 0 806293 -11.906651 -11.906651 1.5997021e-05 1.703085e-05 1.7572883e-05 1.3387331e-05 -11.906651 0 Loop time of 1.24653 on 1 procs for 398 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9065294251 -11.9066510643 -11.9066510643 Force two-norm initial, final = 0.0495732 1.45419e-07 Force max component initial, final = 0.0431438 2.98598e-08 Final line search alpha, max atom move = 0.5 1.49299e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 3.21 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.08197 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806293 -11.910407 -11.910407 -42.399021 30.219991 -41.106468 -116.31058 -11.910407 0 806300 -11.910535 -11.910535 0.73495021 -6.523103 8.7303489 -0.0023951945 -11.910535 0 806400 -11.910592 -11.910592 0.24683172 0.68765852 0.022174999 0.030661647 -11.910592 0 806500 -11.910592 -11.910592 0.040377296 0.19225113 0.050761906 -0.12188115 -11.910592 0 806600 -11.910592 -11.910592 0.001228626 -0.00049311276 -0.0015291295 0.0057081203 -11.910592 0 806693 -11.910592 -11.910592 -0.0014080253 -0.0011840547 -0.00099315282 -0.0020468683 -11.910592 0 Loop time of 1.28626 on 1 procs for 400 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 = -11.9104071959 -11.9105916793 -11.9105916793 Force two-norm initial, final = 0.060808 1.16924e-06 Force max component initial, final = 0.0522433 9.1943e-07 Final line search alpha, max atom move = 1 9.1943e-07 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 80.62 Neigh | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 0.72 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 4.10 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.03 Other | | 0.1868 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 7 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 : 806693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806693 -11.91476 -11.91476 -47.748445 37.179519 -50.288216 -130.13664 -11.91476 0 806700 -11.914919 -11.914919 -4.6649464 -14.690965 5.1106128 -4.4144866 -11.914919 0 806800 -11.91499 -11.91499 2.0826629 1.1050053 2.9064769 2.2365066 -11.91499 0 806900 -11.91499 -11.91499 0.16700122 0.21795916 -0.17579035 0.45883485 -11.91499 0 807000 -11.91499 -11.91499 0.12857237 -0.012246744 0.25515579 0.14280808 -11.91499 0 807100 -11.91499 -11.91499 0.0042475988 0.016115818 0.0064229196 -0.0097959414 -11.91499 0 807200 -11.91499 -11.91499 0.00145567 0.00075035211 -0.0011785258 0.0047951835 -11.91499 0 807300 -11.91499 -11.91499 0.00019451413 -0.00015470227 0.00046739505 0.00027084962 -11.91499 0 807399 -11.91499 -11.91499 9.6554513e-09 1.0439552e-06 -6.4082586e-07 -3.7416295e-07 -11.91499 0 Loop time of 1.53958 on 1 procs for 706 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9147600743 -11.9149903154 -11.9149903154 Force two-norm initial, final = 0.0689189 6.66801e-09 Force max component initial, final = 0.0584402 1.32796e-09 Final line search alpha, max atom move = 0.5 6.63979e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 83.17 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 0.66 Comm | 0.059751 | 0.059751 | 0.059751 | 0.0 | 3.88 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1883 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 10 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 : 807399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807399 -11.919097 -11.919097 -46.346356 46.061866 -58.078142 -127.02279 -11.919097 0 807400 -11.919111 -11.919111 28.948641 50.011978 17.991324 18.842622 -11.919111 0 807500 -11.91932 -11.91932 -0.35828788 -0.070748839 0.12511945 -1.1292343 -11.91932 0 807600 -11.91932 -11.91932 -0.054053538 -0.0088423566 -0.072735995 -0.080582263 -11.91932 0 807700 -11.91932 -11.91932 -0.0016913273 -0.010225178 0.0001140699 0.0050371262 -11.91932 0 807800 -11.91932 -11.91932 -1.4942933e-05 -0.00011836681 -1.0727565e-05 8.4265579e-05 -11.91932 0 807900 -11.91932 -11.91932 -6.198448e-05 -6.8734673e-05 -9.950544e-05 -1.7713326e-05 -11.91932 0 808000 -11.91932 -11.91932 -2.2873624e-05 -9.4242551e-06 -3.6264788e-05 -2.2931829e-05 -11.91932 0 808100 -11.91932 -11.91932 -4.821849e-06 -9.937668e-06 1.2329341e-06 -5.7608131e-06 -11.91932 0 808200 -11.91932 -11.91932 -8.2746347e-07 -5.1262512e-07 -6.4901822e-07 -1.3207471e-06 -11.91932 0 808300 -11.91932 -11.91932 -7.7354281e-07 -1.5991909e-06 -1.7449873e-07 -5.4693878e-07 -11.91932 0 808374 -11.91932 -11.91932 -1.090872e-07 -1.0505333e-07 -9.4751857e-08 -1.274564e-07 -11.91932 0 Loop time of 2.14113 on 1 procs for 975 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 = -11.9190966045 -11.919320084 -11.919320084 Force two-norm initial, final = 0.0699081 1.7008e-10 Force max component initial, final = 0.0570275 5.72257e-11 Final line search alpha, max atom move = 1 5.72257e-11 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8037 | 1.8037 | 1.8037 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075575 | 0.075575 | 0.075575 | 0.0 | 3.53 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.2605 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808374 -11.922614 -11.922614 -36.262504 54.472865 -63.562066 -99.698311 -11.922614 0 808400 -11.922749 -11.922749 -2.7810514 -2.4166128 -1.2023761 -4.7241654 -11.922749 0 808500 -11.922759 -11.922759 -0.69430387 -0.21898741 -0.75438408 -1.1095401 -11.922759 0 808600 -11.922759 -11.922759 -0.00031330072 -0.00035884823 -0.00040668517 -0.00017436877 -11.922759 0 808700 -11.922759 -11.922759 1.7855433e-06 -5.966685e-06 2.0125922e-06 9.3107227e-06 -11.922759 0 808755 -11.922759 -11.922759 4.4129027e-08 -1.3159585e-07 2.6866642e-07 -4.6834855e-09 -11.922759 0 Loop time of 0.857321 on 1 procs for 381 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 = -11.9226142744 -11.9227588367 -11.9227588367 Force two-norm initial, final = 0.0612738 3.38713e-10 Force max component initial, final = 0.0447493 1.20589e-10 Final line search alpha, max atom move = 1 1.20589e-10 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74167 | 0.74167 | 0.74167 | 0.0 | 86.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 2.62 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.04 Other | | 0.09266 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808755 -11.924229 -11.924229 -15.729496 62.437126 -64.711039 -44.914575 -11.924229 0 808800 -11.924263 -11.924263 -1.0722804 -1.3568246 1.8752222 -3.7352389 -11.924263 0 808900 -11.924263 -11.924263 -0.024801664 -0.034838767 -0.02433556 -0.015230666 -11.924263 0 808972 -11.924263 -11.924263 0.00010427644 0.00040533868 6.5526261e-05 -0.00015803562 -11.924263 0 Loop time of 0.651511 on 1 procs for 217 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9242285422 -11.9242632828 -11.9242632828 Force two-norm initial, final = 0.0458767 4.71714e-07 Force max component initial, final = 0.02904 1.81842e-07 Final line search alpha, max atom move = 0.5 9.09209e-08 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57627 | 0.57627 | 0.57627 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012889 | 0.012889 | 0.012889 | 0.0 | 1.98 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.04 Other | | 0.06206 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808972 -11.922851 -11.922851 15.983661 67.146786 -60.099826 40.904023 -11.922851 0 809000 -11.922878 -11.922878 0.69608785 0.97630754 0.28045498 0.83150104 -11.922878 0 809100 -11.922879 -11.922879 0.069286618 0.074213162 -0.011978676 0.14562537 -11.922879 0 809200 -11.922879 -11.922879 0.022618094 0.029889496 0.01106386 0.026900926 -11.922879 0 809300 -11.922879 -11.922879 0.0013171576 0.0015379263 0.0015811976 0.000832349 -11.922879 0 809327 -11.922879 -11.922879 8.1656164e-07 0.00041021288 -1.6151688e-05 -0.0003916115 -11.922879 0 Loop time of 0.742943 on 1 procs for 355 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9228510852 -11.9228792367 -11.9228792367 Force two-norm initial, final = 0.045058 8.92289e-07 Force max component initial, final = 0.0301308 1.8405e-07 Final line search alpha, max atom move = 0.5 9.20248e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63009 | 0.63009 | 0.63009 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032383 | 0.032383 | 0.032383 | 0.0 | 4.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Other | | 0.08002 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 809327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809327 -11.917971 -11.917971 53.706679 65.016779 -50.231907 146.33517 -11.917971 0 809400 -11.918243 -11.918243 -5.5474068 -9.9059843 0.7909007 -7.5271369 -11.918243 0 809500 -11.918244 -11.918244 0.073479993 0.48980601 -0.19254937 -0.076816666 -11.918244 0 809600 -11.918244 -11.918244 0.0041812826 -0.00083734887 0.0060472968 0.0073338999 -11.918244 0 809700 -11.918244 -11.918244 -1.2756916e-05 -9.5186908e-06 -1.9292863e-05 -9.459193e-06 -11.918244 0 809800 -11.918244 -11.918244 1.4590466e-06 1.5516885e-06 1.0395474e-06 1.7859039e-06 -11.918244 0 809851 -11.918244 -11.918244 -4.6348054e-09 -1.0963629e-08 -5.3286124e-09 2.387825e-09 -11.918244 0 Loop time of 1.58328 on 1 procs for 524 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9179706925 -11.9182436018 -11.9182436018 Force two-norm initial, final = 0.0800875 1.08255e-11 Force max component initial, final = 0.0656699 4.92076e-12 Final line search alpha, max atom move = 0.5 2.46038e-12 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4059 | 1.4059 | 1.4059 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054772 | 0.054772 | 0.054772 | 0.0 | 3.46 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.03 Other | | 0.1219 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 809851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809851 -11.910136 -11.910136 88.852501 56.251723 -36.771976 247.07776 -11.910136 0 809900 -11.910834 -11.910834 20.642016 2.5626268 29.538583 29.824839 -11.910834 0 810000 -11.910856 -11.910856 -0.59847663 -0.74631159 1.0699871 -2.1191054 -11.910856 0 810100 -11.910856 -11.910856 -0.40788584 -0.45272535 -0.19638673 -0.57454543 -11.910856 0 810200 -11.910856 -11.910856 -0.0388934 0.036017694 -0.14054742 -0.012150473 -11.910856 0 810300 -11.910856 -11.910856 -0.0034869268 -0.0072835873 -0.00015570748 -0.0030214856 -11.910856 0 810400 -11.910856 -11.910856 -0.00014581307 -0.0002672277 0.00011136742 -0.00028157892 -11.910856 0 810500 -11.910856 -11.910856 -2.2747262e-05 -5.197947e-06 -1.8899144e-05 -4.4144696e-05 -11.910856 0 810565 -11.910856 -11.910856 -5.8647042e-08 -8.151865e-08 -2.7395178e-08 -6.7027298e-08 -11.910856 0 Loop time of 1.5544 on 1 procs for 714 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.910135672 -11.9108562932 -11.9108562932 Force two-norm initial, final = 0.123667 1.3134e-09 Force max component initial, final = 0.110907 2.61191e-10 Final line search alpha, max atom move = 0.5 1.30595e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3093 | 1.3093 | 1.3093 | 0.0 | 84.23 Neigh | 0.0081789 | 0.0081789 | 0.0081789 | 0.0 | 0.53 Comm | 0.058536 | 0.058536 | 0.058536 | 0.0 | 3.77 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.1774 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 6 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 : 810565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810565 -11.900641 -11.900641 113.09833 41.397581 -23.884463 321.78188 -11.900641 0 810600 -11.901722 -11.901722 -12.374034 -6.458401 -14.234757 -16.428945 -11.901722 0 810700 -11.90178 -11.90178 0.32701336 1.2707903 0.057291562 -0.34704181 -11.90178 0 810800 -11.901781 -11.901781 0.38150761 0.16556319 0.43214607 0.54681357 -11.901781 0 810900 -11.901781 -11.901781 0.00072415492 0.0046718265 -0.0030815431 0.00058218134 -11.901781 0 811000 -11.901781 -11.901781 0.00017203052 0.00039987106 -4.7485446e-05 0.00016370594 -11.901781 0 811100 -11.901781 -11.901781 1.4131014e-05 2.7905429e-05 1.0485155e-06 1.3439097e-05 -11.901781 0 811200 -11.901781 -11.901781 7.2994317e-06 6.4252455e-06 6.5786923e-06 8.8943572e-06 -11.901781 0 811285 -11.901781 -11.901781 3.1675627e-10 -2.1562525e-09 -2.9241707e-09 6.030692e-09 -11.901781 0 Loop time of 1.84337 on 1 procs for 720 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9006414245 -11.9017806869 -11.9017806869 Force two-norm initial, final = 0.157299 2.60173e-11 Force max component initial, final = 0.1445 5.95173e-12 Final line search alpha, max atom move = 0.5 2.97587e-12 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 85.42 Neigh | 0.0084431 | 0.0084431 | 0.0084431 | 0.0 | 0.46 Comm | 0.088891 | 0.088891 | 0.088891 | 0.0 | 4.82 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.04 Other | | 0.1704 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 7 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 : 811285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811285 -11.890773 -11.890773 122.07506 24.813209 -13.884972 355.29695 -11.890773 0 811300 -11.891925 -11.891925 -32.622046 -42.525272 -34.193237 -21.14763 -11.891925 0 811400 -11.892116 -11.892116 -1.4794619 0.072177055 -2.5052257 -2.0053371 -11.892116 0 811500 -11.892117 -11.892117 -0.5285127 -0.74152689 -0.61740019 -0.22661103 -11.892117 0 811600 -11.892117 -11.892117 -0.47891723 -0.37224005 -0.29032513 -0.7741865 -11.892117 0 811700 -11.892117 -11.892117 -0.028928001 -0.025751881 -0.043702312 -0.01732981 -11.892117 0 811800 -11.892117 -11.892117 -0.024883808 -0.033260642 -0.010667905 -0.030722878 -11.892117 0 811830 -11.892117 -11.892117 0.015779213 0.016964325 0.016375731 0.013997582 -11.892117 0 Loop time of 1.22637 on 1 procs for 545 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8907733251 -11.8921172074 -11.8921172074 Force two-norm initial, final = 0.172383 1.2583e-05 Force max component initial, final = 0.159635 7.62748e-06 Final line search alpha, max atom move = 1 7.62748e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078646 | 0.078646 | 0.078646 | 0.0 | 6.41 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.1115 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811830 -11.881344 -11.881344 120.47774 9.3445042 -6.8169601 358.90567 -11.881344 0 811900 -11.882668 -11.882668 1.9646796 1.1100621 3.5052818 1.2786949 -11.882668 0 812000 -11.882682 -11.882682 0.97688883 0.52548323 0.89393816 1.5112451 -11.882682 0 812100 -11.882682 -11.882682 0.082021333 0.30234498 0.027817647 -0.084098628 -11.882682 0 812200 -11.882682 -11.882682 0.0025347599 0.0087455661 -0.0033706376 0.0022293511 -11.882682 0 812300 -11.882682 -11.882682 1.4196962e-06 -0.00013577745 -0.00016047362 0.00030051016 -11.882682 0 812400 -11.882682 -11.882682 7.3085834e-05 4.3055386e-05 3.2381161e-05 0.00014382096 -11.882682 0 Loop time of 2.01127 on 1 procs for 570 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8813442014 -11.8826821046 -11.8826821046 Force two-norm initial, final = 0.17344 7.49973e-08 Force max component initial, final = 0.161352 6.46529e-08 Final line search alpha, max atom move = 1 6.46529e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 84.15 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 0.55 Comm | 0.083554 | 0.083554 | 0.083554 | 0.0 | 4.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.017091 | 0.017091 | 0.017091 | 0.0 | 0.85 Other | | 0.2069 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 812400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812400 -11.872781 -11.872781 112.39185 -0.64023539 -2.4515502 340.26735 -11.872781 0 812500 -11.873964 -11.873964 -0.86286887 -5.152888 0.24826396 2.3160174 -11.873964 0 812600 -11.873967 -11.873967 1.4095976 1.3183208 0.85819342 2.0522787 -11.873967 0 812700 -11.873968 -11.873968 0.26419813 0.48700568 -0.19142156 0.49701026 -11.873968 0 812800 -11.873968 -11.873968 0.045314209 0.048588115 0.07983453 0.0075199809 -11.873968 0 812900 -11.873968 -11.873968 0.00010734522 -0.00015867057 0.00030717799 0.00017352825 -11.873968 0 813000 -11.873968 -11.873968 4.0256971e-07 3.4435837e-07 7.5225704e-07 1.1109373e-07 -11.873968 0 813100 -11.873968 -11.873968 1.5291048e-11 -2.0139641e-11 -2.319697e-10 2.9798248e-10 -11.873968 0 813106 -11.873968 -11.873968 -2.244411e-11 -2.1431919e-10 4.3068867e-11 1.0391799e-10 -11.873968 0 Loop time of 2.19522 on 1 procs for 706 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 = -11.8727808579 -11.8739681559 -11.8739681559 Force two-norm initial, final = 0.16412 2.30387e-13 Force max component initial, final = 0.153068 9.64782e-14 Final line search alpha, max atom move = 1 9.64782e-14 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 84.60 Neigh | 0.028805 | 0.028805 | 0.028805 | 0.0 | 1.31 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 4.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.03 Other | | 0.2012 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 11 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 : 813106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813106 -11.865223 -11.865223 100.57748 -7.7513739 -0.67148306 310.15531 -11.865223 0 813200 -11.866202 -11.866202 1.8215874 3.7360902 -3.9634462 5.6921182 -11.866202 0 813300 -11.866204 -11.866204 0.53240159 0.54680159 0.68765073 0.36275245 -11.866204 0 813400 -11.866204 -11.866204 6.6492927e-05 0.0017371448 0.0013456924 -0.0028833584 -11.866204 0 813461 -11.866204 -11.866204 -7.0495517e-06 -3.5615148e-05 4.9788726e-05 -3.5322233e-05 -11.866204 0 Loop time of 1.03828 on 1 procs for 355 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.865222794 -11.8662044909 -11.8662044909 Force two-norm initial, final = 0.14938 4.83538e-07 Force max component initial, final = 0.139605 1.15018e-07 Final line search alpha, max atom move = 0.5 5.75088e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86128 | 0.86128 | 0.86128 | 0.0 | 82.95 Neigh | 0.004492 | 0.004492 | 0.004492 | 0.0 | 0.43 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 2.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.04 Other | | 0.1502 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 4 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 : 813461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813461 -11.867379 -11.867379 -14.408109 -4.2069716 4.2198491 -43.237204 -11.867379 0 813500 -11.867401 -11.867401 0.91981379 2.0259705 -1.1521495 1.8856204 -11.867401 0 813600 -11.867401 -11.867401 -0.048777647 -0.08102532 -0.23341897 0.16811135 -11.867401 0 813700 -11.867401 -11.867401 -0.044722489 -0.05656065 -0.060100929 -0.017505888 -11.867401 0 813800 -11.867401 -11.867401 -0.0047372801 -0.024247872 0.019655298 -0.0096192662 -11.867401 0 813900 -11.867401 -11.867401 1.1887812e-05 -7.246032e-05 -0.00036833006 0.00047645382 -11.867401 0 814000 -11.867401 -11.867401 -1.731209e-07 -1.4451252e-06 1.0078762e-06 -8.211371e-08 -11.867401 0 814100 -11.867401 -11.867401 6.4345387e-10 1.0905487e-09 1.2945713e-09 -4.5475847e-10 -11.867401 0 814121 -11.867401 -11.867401 7.9089046e-10 6.6510921e-11 1.0748215e-09 1.231339e-09 -11.867401 0 Loop time of 1.5766 on 1 procs for 660 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 = -11.8673792221 -11.8674014603 -11.8674014603 Force two-norm initial, final = 0.0209563 8.6561e-13 Force max component initial, final = 0.0194727 5.54556e-13 Final line search alpha, max atom move = 1 5.54556e-13 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062956 | 0.062956 | 0.062956 | 0.0 | 3.99 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.04 Other | | 0.1368 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814121 -11.859922 -11.859922 87.840106 -10.45757 1.3323716 272.64552 -11.859922 0 814200 -11.860678 -11.860678 0.28990884 2.1200632 -3.4762727 2.225936 -11.860678 0 814300 -11.860681 -11.860681 -0.10456198 0.05304978 0.054694776 -0.42143049 -11.860681 0 814400 -11.860681 -11.860681 -0.18690463 -0.11162916 -0.18880648 -0.26027824 -11.860681 0 814500 -11.860681 -11.860681 0.0084020917 0.02233888 0.018156929 -0.015289534 -11.860681 0 814600 -11.860681 -11.860681 -0.0002214043 -0.0021602274 -0.00062140613 0.0021174206 -11.860681 0 814645 -11.860681 -11.860681 0.0017913783 0.0017580135 0.0014712716 0.00214485 -11.860681 0 Loop time of 1.65566 on 1 procs for 524 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 = -11.8599223762 -11.8606807048 -11.8606807048 Force two-norm initial, final = 0.13118 1.82218e-06 Force max component initial, final = 0.12278 9.65876e-07 Final line search alpha, max atom move = 1 9.65876e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 85.06 Neigh | 0.013591 | 0.013591 | 0.013591 | 0.0 | 0.82 Comm | 0.048277 | 0.048277 | 0.048277 | 0.0 | 2.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.03 Other | | 0.1848 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 9 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 : 814645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814645 -11.854429 -11.854429 73.404768 -13.803345 1.5047428 232.51291 -11.854429 0 814700 -11.854978 -11.854978 1.4574031 -6.7135306 6.2393891 4.8463507 -11.854978 0 814800 -11.854987 -11.854987 -0.82906665 -1.7921822 -0.51627826 -0.17873948 -11.854987 0 814900 -11.854987 -11.854987 -0.0022077162 0.0025595298 -0.0030896548 -0.0060930237 -11.854987 0 815000 -11.854987 -11.854987 2.4368908e-05 2.4745603e-05 2.3600015e-05 2.4761105e-05 -11.854987 0 815100 -11.854987 -11.854987 -2.8458862e-06 -2.9130762e-06 4.6354636e-06 -1.0260046e-05 -11.854987 0 815200 -11.854987 -11.854987 2.6049126e-06 1.5062142e-07 6.3294064e-06 1.33471e-06 -11.854987 0 815300 -11.854987 -11.854987 1.1432227e-06 1.3691221e-06 5.585362e-07 1.5020099e-06 -11.854987 0 815351 -11.854987 -11.854987 -6.551089e-10 -4.3845687e-09 -1.4220496e-09 3.8412916e-09 -11.854987 0 Loop time of 1.40713 on 1 procs for 706 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8544292648 -11.854987482 -11.854987482 Force two-norm initial, final = 0.11191 2.70577e-11 Force max component initial, final = 0.10476 6.67258e-12 Final line search alpha, max atom move = 0.5 3.33629e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.192 | 1.192 | 1.192 | 0.0 | 84.71 Neigh | 0.0030479 | 0.0030479 | 0.0030479 | 0.0 | 0.22 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 4.20 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.152 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 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 : 815351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815351 -11.849905 -11.849905 60.520771 -14.077691 2.5099066 193.1301 -11.849905 0 815400 -11.850284 -11.850284 1.7751534 1.6126463 1.7264528 1.986361 -11.850284 0 815500 -11.850294 -11.850294 -0.56759549 -0.32786091 -1.312313 -0.062612552 -11.850294 0 815600 -11.850294 -11.850294 -0.024851368 0.17228112 -0.12067409 -0.12616113 -11.850294 0 815700 -11.850294 -11.850294 -0.008607179 0.04470144 -0.01559269 -0.054930286 -11.850294 0 815800 -11.850294 -11.850294 -0.0055093441 -0.0006063246 0.0059366271 -0.021858335 -11.850294 0 815900 -11.850294 -11.850294 -0.0044068377 -0.0018819198 -0.0054671347 -0.0058714587 -11.850294 0 816000 -11.850294 -11.850294 -0.00013831015 -0.0003173005 -0.00014827939 5.0649456e-05 -11.850294 0 816100 -11.850294 -11.850294 2.0880995e-05 1.6428809e-05 2.2437737e-05 2.3776438e-05 -11.850294 0 816200 -11.850294 -11.850294 -8.8529879e-09 -1.0875598e-08 -1.1753812e-08 -3.9295532e-09 -11.850294 0 816217 -11.850294 -11.850294 4.3288052e-09 4.9638998e-09 1.0250033e-08 -2.2275175e-09 -11.850294 0 Loop time of 2.73785 on 1 procs for 866 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 = -11.8499050152 -11.8502940972 -11.8502940972 Force two-norm initial, final = 0.0929538 5.42901e-12 Force max component initial, final = 0.0870541 4.62178e-12 Final line search alpha, max atom move = 1 4.62178e-12 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3334 | 2.3334 | 2.3334 | 0.0 | 85.23 Neigh | 0.0045922 | 0.0045922 | 0.0045922 | 0.0 | 0.17 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 3.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.03 Other | | 0.2957 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 4 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 : 816217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816217 -11.846303 -11.846303 48.177344 -12.032074 1.9982044 154.5659 -11.846303 0 816300 -11.846555 -11.846555 0.059069582 -0.13881197 0.030022917 0.2859978 -11.846555 0 816400 -11.846555 -11.846555 -0.036415512 -0.097515824 0.10725955 -0.11899026 -11.846555 0 816500 -11.846555 -11.846555 -8.075559e-05 -0.00024203431 -0.0014277383 0.0014275058 -11.846555 0 816572 -11.846555 -11.846555 2.324844e-07 3.0748772e-06 -5.2348871e-06 2.8574631e-06 -11.846555 0 Loop time of 1.09534 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8463025801 -11.8465547807 -11.8465547807 Force two-norm initial, final = 0.0743545 2.56012e-08 Force max component initial, final = 0.0696972 4.68657e-09 Final line search alpha, max atom move = 0.5 2.34328e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91983 | 0.91983 | 0.91983 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03753 | 0.03753 | 0.03753 | 0.0 | 3.43 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.03 Other | | 0.1375 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 816572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816572 -11.843583 -11.843583 34.707013 -11.971945 0.82526202 115.26772 -11.843583 0 816600 -11.843715 -11.843715 -4.7860763 -3.6634363 -9.1057069 -1.5890856 -11.843715 0 816700 -11.843727 -11.843727 0.18377185 0.24538765 0.095964809 0.20996309 -11.843727 0 816800 -11.843727 -11.843727 -0.0027753545 0.0051446397 0.020372293 -0.033842996 -11.843727 0 816900 -11.843727 -11.843727 -0.00045885561 -0.00069854519 -9.9562589e-05 -0.00057845907 -11.843727 0 816928 -11.843727 -11.843727 1.3869751e-06 1.2786535e-06 1.2689936e-06 1.6132783e-06 -11.843727 0 Loop time of 1.07426 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.843582637 -11.8437273621 -11.8437273621 Force two-norm initial, final = 0.0556037 3.16025e-08 Force max component initial, final = 0.0519929 8.60904e-09 Final line search alpha, max atom move = 0.5 4.30452e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95289 | 0.95289 | 0.95289 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 1.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Other | | 0.09988 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816928 -11.841704 -11.841704 24.205473 -7.6578444 0.093983208 80.18028 -11.841704 0 817000 -11.841774 -11.841774 -0.26067162 1.0945061 -1.2705426 -0.60597837 -11.841774 0 817100 -11.841774 -11.841774 0.00013994349 -0.0010072378 0.0016083669 -0.00018129861 -11.841774 0 817200 -11.841774 -11.841774 -1.6472784e-05 -0.0001373591 -0.00010417306 0.00019211381 -11.841774 0 817300 -11.841774 -11.841774 2.7947916e-07 3.596304e-06 -1.9763136e-06 -7.8155287e-07 -11.841774 0 817399 -11.841774 -11.841774 -6.0140101e-09 -2.7658267e-08 2.196949e-08 -1.2353254e-08 -11.841774 0 Loop time of 1.36032 on 1 procs for 471 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8417035637 -11.8417736414 -11.8417736414 Force two-norm initial, final = 0.0385965 2.40862e-11 Force max component initial, final = 0.0361746 1.24807e-11 Final line search alpha, max atom move = 0.5 6.24033e-12 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08732 | 0.08732 | 0.08732 | 0.0 | 6.42 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.04 Other | | 0.1631 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817399 -11.840637 -11.840637 13.590264 -4.3776123 0.55165213 44.596751 -11.840637 0 817400 -11.840638 -11.840638 -10.511397 -11.3312 -10.171677 -10.031315 -11.840638 0 817500 -11.840659 -11.840659 -0.057337952 -0.10833551 0.022840417 -0.086518768 -11.840659 0 817600 -11.840659 -11.840659 0.0017306564 -0.011830342 0.0011972429 0.015825069 -11.840659 0 817700 -11.840659 -11.840659 0.0020370307 0.0041864432 -0.0013578452 0.003282494 -11.840659 0 817754 -11.840659 -11.840659 5.890615e-07 1.8080688e-05 -3.3400171e-06 -1.2973486e-05 -11.840659 0 Loop time of 0.595875 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8406365733 -11.8406591324 -11.8406591324 Force two-norm initial, final = 0.0215067 2.3191e-07 Force max component initial, final = 0.0201238 3.91874e-08 Final line search alpha, max atom move = 0.5 1.95937e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50259 | 0.50259 | 0.50259 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 3.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.07 Other | | 0.06975 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817754 -11.840373 -11.840373 4.63607 0.99895428 0.92676821 11.982487 -11.840373 0 817800 -11.840374 -11.840374 0.023357516 -0.094531324 0.18732027 -0.022716399 -11.840374 0 817900 -11.840374 -11.840374 0.051088839 0.032237777 0.013742276 0.10728646 -11.840374 0 818000 -11.840374 -11.840374 -0.035793067 -0.045883786 -0.03899721 -0.022498205 -11.840374 0 818100 -11.840374 -11.840374 -0.00058152519 0.012841392 -0.014601653 1.5685446e-05 -11.840374 0 818127 -11.840374 -11.840374 1.4871987e-05 1.7419915e-05 1.1134375e-05 1.606167e-05 -11.840374 0 Loop time of 1.12209 on 1 procs for 373 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8403727917 -11.8403743903 -11.8403743903 Force two-norm initial, final = 0.005768 1.02232e-07 Force max component initial, final = 0.00540748 1.83802e-08 Final line search alpha, max atom move = 0.5 9.19009e-09 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9891 | 0.9891 | 0.9891 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05013 | 0.05013 | 0.05013 | 0.0 | 4.47 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.04 Other | | 0.0823 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818127 -11.840909 -11.840909 -6.3634829 2.0184818 -0.67288121 -20.436049 -11.840909 0 818200 -11.840914 -11.840914 -0.0072539668 -0.037737522 0.063199859 -0.047224238 -11.840914 0 818300 -11.840914 -11.840914 -0.00027738961 -0.00083348785 -0.0010392522 0.0010405712 -11.840914 0 818400 -11.840914 -11.840914 -4.1740562e-06 3.6410505e-05 -1.3474337e-05 -3.5458336e-05 -11.840914 0 818423 -11.840914 -11.840914 5.5781377e-06 -7.2100391e-07 7.2040106e-06 1.0251406e-05 -11.840914 0 Loop time of 1.11578 on 1 procs for 296 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8409090363 -11.8409140919 -11.8409140919 Force two-norm initial, final = 0.00988132 1.31281e-08 Force max component initial, final = 0.0092227 4.62641e-09 Final line search alpha, max atom move = 1 4.62641e-09 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95852 | 0.95852 | 0.95852 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042317 | 0.042317 | 0.042317 | 0.0 | 3.79 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.04 Other | | 0.1145 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818423 -11.842245 -11.842245 -16.479857 4.7519542 -0.78652055 -53.405005 -11.842245 0 818500 -11.842278 -11.842278 0.27144567 0.39809866 0.26229978 0.15393858 -11.842278 0 818600 -11.842278 -11.842278 0.058762882 0.072957232 -0.015278393 0.11860981 -11.842278 0 818695 -11.842278 -11.842278 -1.9645889e-06 0.00023603324 0.00011502973 -0.00035695674 -11.842278 0 Loop time of 0.735416 on 1 procs for 272 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8422446779 -11.8422779311 -11.8422779311 Force two-norm initial, final = 0.0256771 4.66055e-07 Force max component initial, final = 0.0241004 1.61085e-07 Final line search alpha, max atom move = 1 1.61085e-07 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64081 | 0.64081 | 0.64081 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.63 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.012558 | 0.012558 | 0.012558 | 0.0 | 1.71 Other | | 0.06269 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 818695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818695 -11.844402 -11.844402 -26.284291 6.7014775 -0.66894359 -84.885406 -11.844402 0 818700 -11.844458 -11.844458 -13.03316 -5.4180015 -1.7259856 -31.955492 -11.844458 0 818800 -11.844487 -11.844487 -0.98958462 -0.57429596 0.85368463 -3.2481425 -11.844487 0 818900 -11.844488 -11.844488 -0.090170442 0.2579431 -0.55551196 0.027057528 -11.844488 0 819000 -11.844488 -11.844488 0.096672408 0.0074600704 0.23256654 0.049990613 -11.844488 0 819100 -11.844488 -11.844488 0.051184271 0.054100436 0.053885667 0.045566711 -11.844488 0 819200 -11.844488 -11.844488 -0.021013861 -0.020450481 -0.0038347296 -0.038756374 -11.844488 0 819300 -11.844488 -11.844488 0.00067255935 -0.0015961457 -0.0023686882 0.0059825119 -11.844488 0 819400 -11.844488 -11.844488 -1.1200583e-05 0.00075162869 -0.00063536451 -0.00014986593 -11.844488 0 819500 -11.844488 -11.844488 0.00030572522 0.00039797475 0.00019916807 0.00032003283 -11.844488 0 819600 -11.844488 -11.844488 -4.3248908e-06 -1.3594516e-06 -5.8370748e-06 -5.778146e-06 -11.844488 0 819636 -11.844488 -11.844488 1.4785706e-06 1.0128686e-06 2.704211e-06 7.1863231e-07 -11.844488 0 Loop time of 1.7057 on 1 procs for 941 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 = -11.8444020051 -11.8444877271 -11.8444877271 Force two-norm initial, final = 0.0407897 2.30694e-09 Force max component initial, final = 0.0383022 1.21999e-09 Final line search alpha, max atom move = 1 1.21999e-09 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4321 | 1.4321 | 1.4321 | 0.0 | 83.96 Neigh | 0.0075121 | 0.0075121 | 0.0075121 | 0.0 | 0.44 Comm | 0.078072 | 0.078072 | 0.078072 | 0.0 | 4.58 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.06 Other | | 0.1866 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 6 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 : 819636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819636 -11.847415 -11.847415 -36.074244 9.4471504 -1.785968 -115.88392 -11.847415 0 819700 -11.847576 -11.847576 1.3155913 -7.3993273 6.1771345 5.1689666 -11.847576 0 819800 -11.847579 -11.847579 -0.094785554 -0.095607745 0.3123738 -0.50112272 -11.847579 0 819900 -11.847579 -11.847579 0.0018293346 0.0024895398 -0.0028122968 0.0058107607 -11.847579 0 820000 -11.847579 -11.847579 0.0095453639 0.016537551 0.0027844204 0.0093141207 -11.847579 0 820100 -11.847579 -11.847579 -0.0008157465 -0.0018970695 0.00027158833 -0.0008217583 -11.847579 0 820200 -11.847579 -11.847579 7.0292417e-05 0.00015629839 -1.6395094e-05 7.0973958e-05 -11.847579 0 820300 -11.847579 -11.847579 -7.1101556e-06 -2.8308167e-05 1.4943392e-05 -7.9656915e-06 -11.847579 0 820400 -11.847579 -11.847579 4.9012169e-06 2.5225536e-06 6.6307314e-06 5.5503657e-06 -11.847579 0 820500 -11.847579 -11.847579 4.1650926e-08 8.8129304e-08 -9.3024467e-08 1.2984794e-07 -11.847579 0 820547 -11.847579 -11.847579 8.6548333e-10 4.3741002e-10 -2.5637069e-09 4.7227469e-09 -11.847579 0 Loop time of 2.67909 on 1 procs for 911 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8474154416 -11.8475785414 -11.8475785414 Force two-norm initial, final = 0.0557181 2.74499e-12 Force max component initial, final = 0.0522797 2.1306e-12 Final line search alpha, max atom move = 1 2.1306e-12 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1285 | 2.1285 | 2.1285 | 0.0 | 79.45 Neigh | 0.016222 | 0.016222 | 0.016222 | 0.0 | 0.61 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 5.39 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.04 Other | | 0.3885 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 11 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 : 820547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820547 -11.851327 -11.851327 -45.250136 11.305661 -1.5967411 -145.45933 -11.851327 0 820600 -11.851583 -11.851583 -1.2399822 -6.0653376 2.6314462 -0.28605523 -11.851583 0 820700 -11.851592 -11.851592 0.16495572 0.31155286 -0.196072 0.37938629 -11.851592 0 820800 -11.851592 -11.851592 0.019917937 -0.023345392 0.11284847 -0.029749268 -11.851592 0 820900 -11.851592 -11.851592 -6.7976395e-05 0.01728192 -0.0074011787 -0.01008467 -11.851592 0 821000 -11.851592 -11.851592 0.00022513782 -0.001069621 -0.004667637 0.0064126715 -11.851592 0 821100 -11.851592 -11.851592 -0.0005234762 -0.00061468491 -0.00016222496 -0.00079351873 -11.851592 0 821200 -11.851592 -11.851592 1.4327044e-06 1.0231404e-05 -4.4714926e-05 3.8781635e-05 -11.851592 0 821260 -11.851592 -11.851592 -4.289828e-08 2.9753776e-07 -1.9282406e-07 -2.3340854e-07 -11.851592 0 Loop time of 2.4106 on 1 procs for 713 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8513273243 -11.8515919732 -11.8515919732 Force two-norm initial, final = 0.0699934 2.03309e-09 Force max component initial, final = 0.0656054 4.43879e-10 Final line search alpha, max atom move = 0.5 2.2194e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9704 | 1.9704 | 1.9704 | 0.0 | 81.74 Neigh | 0.011748 | 0.011748 | 0.011748 | 0.0 | 0.49 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 6.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.04 Other | | 0.2777 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 8 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 : 821260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821260 -11.85618 -11.85618 -55.922012 10.89345 -2.3797902 -176.2797 -11.85618 0 821300 -11.856548 -11.856548 10.924336 12.673072 15.162314 4.9376203 -11.856548 0 821400 -11.856572 -11.856572 1.0880635 0.37006693 0.87508282 2.0190408 -11.856572 0 821500 -11.856574 -11.856574 -0.070031486 -0.18537288 -0.064592869 0.039871288 -11.856574 0 821600 -11.856574 -11.856574 -0.014666639 -0.0052334725 -0.020437355 -0.018329088 -11.856574 0 821620 -11.856574 -11.856574 7.2576782e-06 3.790523e-05 0.00011275386 -0.00012888605 -11.856574 0 Loop time of 1.30444 on 1 procs for 360 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8561800268 -11.8565741981 -11.8565741981 Force two-norm initial, final = 0.0847373 2.3436e-06 Force max component initial, final = 0.0794803 4.22403e-07 Final line search alpha, max atom move = 0.5 2.11201e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 84.28 Neigh | 0.034471 | 0.034471 | 0.034471 | 0.0 | 2.64 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 3.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.04 Other | | 0.1185 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 24 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 : 821620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821620 -11.862017 -11.862017 -65.449858 10.628143 -1.9885673 -204.98915 -11.862017 0 821700 -11.862544 -11.862544 -0.087292697 5.5556291 -10.61779 4.8002829 -11.862544 0 821800 -11.862563 -11.862563 -0.11056219 0.016337149 -0.40864194 0.060618218 -11.862563 0 821900 -11.862563 -11.862563 0.035251547 -0.010055081 0.12503551 -0.0092257872 -11.862563 0 822000 -11.862563 -11.862563 0.032167528 0.017367729 0.048224043 0.03091081 -11.862563 0 822100 -11.862563 -11.862563 0.038113874 0.039778519 0.033804329 0.040758774 -11.862563 0 822200 -11.862563 -11.862563 0.005835214 0.0082238663 0.0039529345 0.0053288412 -11.862563 0 822300 -11.862563 -11.862563 0.00060805254 0.0001612397 0.0011659547 0.00049696324 -11.862563 0 822326 -11.862563 -11.862563 -3.7373414e-07 -1.3697681e-05 1.5223388e-05 -2.6469096e-06 -11.862563 0 Loop time of 1.93289 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8620167177 -11.8625628853 -11.8625628853 Force two-norm initial, final = 0.0985602 1.02199e-07 Force max component initial, final = 0.0923881 2.34532e-08 Final line search alpha, max atom move = 0.5 1.17266e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5822 | 1.5822 | 1.5822 | 0.0 | 81.86 Neigh | 0.069583 | 0.069583 | 0.069583 | 0.0 | 3.60 Comm | 0.063782 | 0.063782 | 0.063782 | 0.0 | 3.30 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Other | | 0.2162 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 16 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 : 822326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822326 -11.868861 -11.868861 -75.308285 8.0102567 -1.8941998 -232.04091 -11.868861 0 822400 -11.86957 -11.86957 -2.4418096 10.403508 11.976777 -29.705714 -11.86957 0 822500 -11.869577 -11.869577 -0.051851659 -0.067136287 0.036561422 -0.12498011 -11.869577 0 822600 -11.869577 -11.869577 1.8486454e-05 0.0014168727 -0.0026068229 0.0012454096 -11.869577 0 822700 -11.869577 -11.869577 0.00038727897 0.00061972945 0.0003117128 0.00023039466 -11.869577 0 822800 -11.869577 -11.869577 7.6747152e-08 -1.7573414e-07 2.7375219e-07 1.3222341e-07 -11.869577 0 822900 -11.869577 -11.869577 -7.3822183e-09 -1.5248992e-08 -6.9348187e-09 3.7155307e-11 -11.869577 0 822954 -11.869577 -11.869577 4.9737836e-11 -8.7871701e-11 1.4317935e-10 9.3905855e-11 -11.869577 0 Loop time of 1.71782 on 1 procs for 628 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.868861085 -11.8695768863 -11.8695768863 Force two-norm initial, final = 0.111584 2.08664e-13 Force max component initial, final = 0.104532 7.22287e-14 Final line search alpha, max atom move = 1 7.22287e-14 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 83.41 Neigh | 0.056686 | 0.056686 | 0.056686 | 0.0 | 3.30 Comm | 0.047127 | 0.047127 | 0.047127 | 0.0 | 2.74 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.1801 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 17 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 : 822954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822954 -11.8767 -11.8767 -82.909168 5.6868909 0.27844214 -254.69284 -11.8767 0 823000 -11.877546 -11.877546 2.8439968 -0.1123786 -2.7862244 11.430593 -11.877546 0 823100 -11.877583 -11.877583 0.52561738 1.2974197 -0.43848285 0.71791533 -11.877583 0 823200 -11.877583 -11.877583 0.066194625 -0.047511845 0.21748934 0.028606383 -11.877583 0 823300 -11.877583 -11.877583 0.011474034 0.011915864 0.01144442 0.011061819 -11.877583 0 823400 -11.877583 -11.877583 0.00027447933 -0.00046468916 0.0015689758 -0.00028084868 -11.877583 0 823420 -11.877583 -11.877583 -0.0022758323 -0.001209165 -0.0028733672 -0.0027449647 -11.877583 0 Loop time of 1.56618 on 1 procs for 466 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8767001073 -11.8775834971 -11.8775834971 Force two-norm initial, final = 0.122595 2.74571e-06 Force max component initial, final = 0.114676 1.2931e-06 Final line search alpha, max atom move = 1 1.2931e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 82.85 Neigh | 0.035748 | 0.035748 | 0.035748 | 0.0 | 2.28 Comm | 0.062766 | 0.062766 | 0.062766 | 0.0 | 4.01 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.03 Other | | 0.1694 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 20 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 : 823420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823420 -11.885389 -11.885389 -90.988699 -1.3962504 0.83688454 -272.40673 -11.885389 0 823500 -11.886415 -11.886415 -1.5485588 -1.3335666 -2.6205088 -0.69160096 -11.886415 0 823600 -11.886421 -11.886421 -0.035186915 0.17570723 -1.3417539 1.060486 -11.886421 0 823700 -11.886421 -11.886421 0.48258819 0.96755655 0.16041131 0.31979671 -11.886421 0 823800 -11.886421 -11.886421 0.10221323 -0.12237382 0.39186835 0.037145154 -11.886421 0 823900 -11.886421 -11.886421 0.1136223 0.11357922 0.10500245 0.12228521 -11.886421 0 824000 -11.886421 -11.886421 0.00036599956 0.0014596525 -0.00093880823 0.00057715442 -11.886421 0 824100 -11.886421 -11.886421 -5.2743946e-05 -1.0014258e-05 -0.00012767755 -2.0540027e-05 -11.886421 0 824200 -11.886421 -11.886421 1.984411e-07 3.8072311e-07 4.8266083e-08 1.6633409e-07 -11.886421 0 824281 -11.886421 -11.886421 -1.2825843e-09 -4.4562744e-09 -1.0445149e-08 1.105367e-08 -11.886421 0 Loop time of 2.91406 on 1 procs for 861 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.885388708 -11.8864212229 -11.8864212229 Force two-norm initial, final = 0.131206 7.20979e-12 Force max component initial, final = 0.122583 4.97441e-12 Final line search alpha, max atom move = 1 4.97441e-12 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4145 | 2.4145 | 2.4145 | 0.0 | 82.86 Neigh | 0.032446 | 0.032446 | 0.032446 | 0.0 | 1.11 Comm | 0.097744 | 0.097744 | 0.097744 | 0.0 | 3.35 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.007977 | 0.007977 | 0.007977 | 0.0 | 0.27 Other | | 0.3611 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 19 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 : 824281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824281 -11.894636 -11.894636 -93.836666 -9.8566944 5.4961682 -277.14947 -11.894636 0 824300 -11.895607 -11.895607 47.321775 40.319172 31.406973 70.23918 -11.895607 0 824400 -11.895728 -11.895728 0.59971804 -0.63193582 4.1260987 -1.6950087 -11.895728 0 824500 -11.895729 -11.895729 -0.086380099 -0.10299589 -0.11986483 -0.036279579 -11.895729 0 824600 -11.895729 -11.895729 0.00010665643 -0.00020053222 0.00034136903 0.00017913248 -11.895729 0 824642 -11.895729 -11.895729 5.4107876e-06 4.8989289e-06 -2.1957874e-05 3.3291308e-05 -11.895729 0 Loop time of 1.07541 on 1 procs for 361 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8946363542 -11.8957288452 -11.8957288452 Force two-norm initial, final = 0.133838 1.14371e-07 Force max component initial, final = 0.124643 2.76838e-08 Final line search alpha, max atom move = 0.5 1.38419e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84194 | 0.84194 | 0.84194 | 0.0 | 78.29 Neigh | 0.024618 | 0.024618 | 0.024618 | 0.0 | 2.29 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 4.15 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.1636 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 16 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 : 824642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824642 -11.903842 -11.903842 -91.539333 -21.085609 11.730665 -265.26305 -11.903842 0 824700 -11.904844 -11.904844 14.98595 7.7912033 16.678893 20.487753 -11.904844 0 824800 -11.904861 -11.904861 -0.12464103 0.37813564 0.076806227 -0.82886497 -11.904861 0 824900 -11.904861 -11.904861 -0.080653164 -0.10903523 -0.29966744 0.16674317 -11.904861 0 825000 -11.904861 -11.904861 -0.19023195 -0.15551249 -0.076315616 -0.33886773 -11.904861 0 825100 -11.904861 -11.904861 -0.03563487 -0.018120468 -0.042047497 -0.046736646 -11.904861 0 825200 -11.904861 -11.904861 -0.010681711 -0.019399757 -0.0018460192 -0.010799356 -11.904861 0 825300 -11.904861 -11.904861 -0.0031826567 -0.021427623 0.011790373 8.9279503e-05 -11.904861 0 825362 -11.904861 -11.904861 0.0022657188 -0.00028676324 0.0045313652 0.0025525543 -11.904861 0 Loop time of 2.50186 on 1 procs for 720 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 = -11.903842247 -11.9048613395 -11.9048613395 Force two-norm initial, final = 0.12868 2.69874e-06 Force max component initial, final = 0.119226 2.03557e-06 Final line search alpha, max atom move = 1 2.03557e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 81.81 Neigh | 0.014374 | 0.014374 | 0.014374 | 0.0 | 0.57 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 4.77 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.3203 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 9 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 : 825362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825362 -11.912086 -11.912086 -81.097775 -34.733494 21.708882 -230.26871 -11.912086 0 825400 -11.912815 -11.912815 6.3649403 25.249691 2.2613486 -8.4162189 -11.912815 0 825500 -11.912849 -11.912849 0.62068897 1.413521 1.4986766 -1.0501307 -11.912849 0 825600 -11.912849 -11.912849 0.35529437 0.24498082 0.25943641 0.56146587 -11.912849 0 825700 -11.912849 -11.912849 -0.030904007 -0.046299247 -0.0067499695 -0.039662803 -11.912849 0 825800 -11.912849 -11.912849 -0.0079455729 -0.0079943585 -0.010171666 -0.0056706939 -11.912849 0 825867 -11.912849 -11.912849 -0.00053537345 -0.0010115614 -0.00073005527 0.00013549636 -11.912849 0 Loop time of 1.19808 on 1 procs for 505 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9120858963 -11.9128490904 -11.9128490904 Force two-norm initial, final = 0.112928 6.48793e-07 Force max component initial, final = 0.10344 4.54175e-07 Final line search alpha, max atom move = 1 4.54175e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98836 | 0.98836 | 0.98836 | 0.0 | 82.50 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 2.21 Comm | 0.039441 | 0.039441 | 0.039441 | 0.0 | 3.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.1432 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 15 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 : 825867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825867 -11.918171 -11.918171 -58.043871 -46.511966 35.312687 -162.93234 -11.918171 0 825900 -11.918536 -11.918536 4.5127205 5.6783316 4.3665338 3.493296 -11.918536 0 826000 -11.918556 -11.918556 -0.078089457 -0.06521319 -0.043383844 -0.12567134 -11.918556 0 826100 -11.918556 -11.918556 0.0036046793 0.0026045245 0.0038046648 0.0044048487 -11.918556 0 826112 -11.918556 -11.918556 -2.367051e-05 0.00013297931 -0.0015737786 0.0013697878 -11.918556 0 Loop time of 0.482625 on 1 procs for 245 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9181705987 -11.9185564319 -11.9185564319 Force two-norm initial, final = 0.0833234 1.3115e-06 Force max component initial, final = 0.0731576 7.0632e-07 Final line search alpha, max atom move = 1 7.0632e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40632 | 0.40632 | 0.40632 | 0.0 | 84.19 Neigh | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.79 Comm | 0.016254 | 0.016254 | 0.016254 | 0.0 | 3.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.06 Other | | 0.04621 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 10 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 : 826112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826112 -11.921099 -11.921099 -30.992862 -59.321941 47.086008 -80.742652 -11.921099 0 826200 -11.921186 -11.921186 0.062387139 -0.38072257 0.090167564 0.47771643 -11.921186 0 826300 -11.921186 -11.921186 0.34674916 0.60052156 0.1548242 0.28490171 -11.921186 0 826400 -11.921186 -11.921186 0.082327002 0.11594587 0.056227097 0.074808035 -11.921186 0 826500 -11.921186 -11.921186 0.0032279158 0.0058686355 0.002095591 0.0017195208 -11.921186 0 826600 -11.921186 -11.921186 0.00053173625 0.0020392368 -0.0012727981 0.00082877006 -11.921186 0 826700 -11.921186 -11.921186 4.8889817e-05 4.168044e-05 3.7288889e-05 6.7700123e-05 -11.921186 0 826800 -11.921186 -11.921186 3.0319629e-05 -7.6583048e-05 8.2826539e-05 8.4715396e-05 -11.921186 0 826819 -11.921186 -11.921186 4.3253849e-08 4.9386227e-08 1.1062069e-07 -3.0245368e-08 -11.921186 0 Loop time of 2.28436 on 1 procs for 707 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9210988855 -11.9211861252 -11.9211861252 Force two-norm initial, final = 0.0516719 1.07541e-08 Force max component initial, final = 0.0362425 2.3684e-09 Final line search alpha, max atom move = 0.5 1.1842e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.96 | 1.96 | 1.96 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068443 | 0.068443 | 0.068443 | 0.0 | 3.00 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.04 Other | | 0.2548 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 826819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826819 -11.920687 -11.920687 5.3310147 -59.580554 58.713787 16.859811 -11.920687 0 826900 -11.920696 -11.920696 0.82738656 0.24188946 0.76948507 1.4707852 -11.920696 0 827000 -11.920696 -11.920696 0.024455121 -0.054831311 0.0020566234 0.12614005 -11.920696 0 827100 -11.920696 -11.920696 0.019511088 -0.014202024 0.013499717 0.059235571 -11.920696 0 827187 -11.920696 -11.920696 -2.6514e-05 -0.00089923935 -0.00067394484 0.0014936422 -11.920696 0 Loop time of 1.10041 on 1 procs for 368 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9206868354 -11.9206963082 -11.9206963082 Force two-norm initial, final = 0.0384209 2.03003e-06 Force max component initial, final = 0.0267395 6.7033e-07 Final line search alpha, max atom move = 0.5 3.35165e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95251 | 0.95251 | 0.95251 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 1.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.03 Other | | 0.1259 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 827187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827187 -11.917706 -11.917706 32.304781 -57.994353 63.305595 91.603101 -11.917706 0 827200 -11.917799 -11.917799 -6.1174814 -13.132613 11.850731 -17.070562 -11.917799 0 827300 -11.917819 -11.917819 0.01150737 -0.059313753 0.087987687 0.005848177 -11.917819 0 827400 -11.917819 -11.917819 0.010157518 0.0044537211 0.013733436 0.012285396 -11.917819 0 827500 -11.917819 -11.917819 8.6465474e-06 -6.1486182e-06 -1.2648564e-05 4.4736825e-05 -11.917819 0 827543 -11.917819 -11.917819 -4.1789483e-05 -4.0170796e-05 -4.2580901e-05 -4.2616751e-05 -11.917819 0 Loop time of 0.915685 on 1 procs for 356 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9177060294 -11.9178185428 -11.9178185428 Force two-norm initial, final = 0.058858 3.25653e-08 Force max component initial, final = 0.0411121 1.91257e-08 Final line search alpha, max atom move = 1 1.91257e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78636 | 0.78636 | 0.78636 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052718 | 0.052718 | 0.052718 | 0.0 | 5.76 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.04 Other | | 0.07614 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 827543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827543 -11.913365 -11.913365 49.389218 -51.348799 62.388006 137.12845 -11.913365 0 827600 -11.913597 -11.913597 0.70486862 1.0786207 2.2118467 -1.1758615 -11.913597 0 827700 -11.9136 -11.9136 -0.035432153 0.16385193 -0.19381514 -0.076333249 -11.9136 0 827800 -11.9136 -11.9136 -0.0024636493 0.0062431552 -0.0079840893 -0.005650014 -11.9136 0 827882 -11.9136 -11.9136 -5.0944287e-06 -7.4068144e-06 -2.1028435e-05 1.3151964e-05 -11.9136 0 Loop time of 1.05882 on 1 procs for 339 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9133653711 -11.9136000804 -11.9136000804 Force two-norm initial, final = 0.075757 1.66735e-08 Force max component initial, final = 0.0615536 9.44009e-09 Final line search alpha, max atom move = 1 9.44009e-09 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90778 | 0.90778 | 0.90778 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 1.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.04 Other | | 0.1305 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827882 -11.908701 -11.908701 54.469336 -43.734041 55.718089 151.42396 -11.908701 0 827900 -11.908942 -11.908942 1.5272558 -16.833146 20.327757 1.0871558 -11.908942 0 828000 -11.908981 -11.908981 -0.41311189 -0.47751237 -0.2369795 -0.52484379 -11.908981 0 828100 -11.908982 -11.908982 -0.034480634 -0.011050007 -0.13563323 0.043241338 -11.908982 0 828200 -11.908982 -11.908982 -0.019696415 -0.030209953 -0.017621423 -0.01125787 -11.908982 0 828300 -11.908982 -11.908982 -0.0013527843 0.0028347729 -0.0076289132 0.00073578725 -11.908982 0 828400 -11.908982 -11.908982 -0.0028239647 -0.0025778874 -0.0026672933 -0.0032267135 -11.908982 0 828500 -11.908982 -11.908982 -0.00020578622 -0.0010916977 0.00087127245 -0.00039693344 -11.908982 0 828502 -11.908982 -11.908982 -0.00044294253 -0.00032557304 -0.000467791 -0.00053546355 -11.908982 0 Loop time of 1.86798 on 1 procs for 620 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9087013352 -11.9089816875 -11.9089816875 Force two-norm initial, final = 0.0800185 4.72415e-07 Force max component initial, final = 0.0679867 2.404e-07 Final line search alpha, max atom move = 1 2.404e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5638 | 1.5638 | 1.5638 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076173 | 0.076173 | 0.076173 | 0.0 | 4.08 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.2272 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828502 -11.904362 -11.904362 52.153473 -35.578064 46.709745 145.32874 -11.904362 0 828600 -11.904613 -11.904613 0.80278168 1.3745292 0.99560087 0.038214998 -11.904613 0 828700 -11.904614 -11.904614 0.086688761 0.030835778 0.45033129 -0.22110079 -11.904614 0 828800 -11.904614 -11.904614 0.0367108 0.055549831 0.079354381 -0.024771812 -11.904614 0 828900 -11.904614 -11.904614 0.0064526389 -3.6321558e-05 0.0072188692 0.012175369 -11.904614 0 829000 -11.904614 -11.904614 0.00074940874 0.00097639794 0.0002029535 0.0010688748 -11.904614 0 829043 -11.904614 -11.904614 1.4461093e-05 1.1757946e-05 -1.0432185e-05 4.2057519e-05 -11.904614 0 Loop time of 1.69009 on 1 procs for 541 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 = -11.9043624096 -11.9046139273 -11.9046139273 Force two-norm initial, final = 0.0751312 2.91323e-08 Force max component initial, final = 0.0652676 1.88873e-08 Final line search alpha, max atom move = 1 1.88873e-08 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 88.84 Neigh | 0.007226 | 0.007226 | 0.007226 | 0.0 | 0.43 Comm | 0.052055 | 0.052055 | 0.052055 | 0.0 | 3.08 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.04 Other | | 0.1285 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 6 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 : 829043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829043 -11.900702 -11.900702 44.217329 -27.827593 37.169476 123.3101 -11.900702 0 829100 -11.900882 -11.900882 0.24689166 -2.2688383 -0.51553092 3.5250442 -11.900882 0 829200 -11.900885 -11.900885 0.044673036 0.044582845 0.021595203 0.067841059 -11.900885 0 829300 -11.900885 -11.900885 0.0057793806 0.052442472 -0.00034080554 -0.034763524 -11.900885 0 829400 -11.900885 -11.900885 0.026611541 0.028235692 0.069863403 -0.018264472 -11.900885 0 829500 -11.900885 -11.900885 0.017764044 0.017926331 0.0196175 0.015748301 -11.900885 0 829600 -11.900885 -11.900885 0.0020927457 0.0026343486 -0.00027841639 0.0039223049 -11.900885 0 829700 -11.900885 -11.900885 -0.00011239688 -0.0010303195 0.00015251845 0.00054061037 -11.900885 0 829749 -11.900885 -11.900885 -2.8839495e-07 1.5787027e-05 -4.0504404e-06 -1.2601772e-05 -11.900885 0 Loop time of 2.34737 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9007020437 -11.9008846181 -11.9008846181 Force two-norm initial, final = 0.0632499 9.45351e-08 Force max component initial, final = 0.0553934 2.25965e-08 Final line search alpha, max atom move = 0.5 1.12982e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0438 | 2.0438 | 2.0438 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096891 | 0.096891 | 0.096891 | 0.0 | 4.13 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.010603 | 0.010603 | 0.010603 | 0.0 | 0.45 Other | | 0.1959 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829749 -11.897912 -11.897912 34.566762 -19.066575 27.768618 94.998244 -11.897912 0 829800 -11.89802 -11.89802 -0.40418361 -0.85376759 -0.83685436 0.47807112 -11.89802 0 829900 -11.898021 -11.898021 0.076276411 0.072597398 0.12545766 0.030774172 -11.898021 0 830000 -11.898021 -11.898021 0.0081052877 0.045478927 0.0030915533 -0.024254617 -11.898021 0 830100 -11.898021 -11.898021 0.0004431963 0.00059198963 0.00028824842 0.00044935084 -11.898021 0 830104 -11.898021 -11.898021 -1.2293002e-06 2.9039269e-05 -2.2225123e-05 -1.0502047e-05 -11.898021 0 Loop time of 1.26481 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8979124066 -11.8980211202 -11.8980211202 Force two-norm initial, final = 0.0483951 3.22279e-07 Force max component initial, final = 0.0426848 6.32753e-08 Final line search alpha, max atom move = 0.5 3.16376e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 80.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051825 | 0.051825 | 0.051825 | 0.0 | 4.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.03 Other | | 0.1908 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 830104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830104 -11.896082 -11.896082 21.4495 -14.945313 17.254659 62.039155 -11.896082 0 830200 -11.896129 -11.896129 0.64725195 0.20974046 0.46234491 1.2696705 -11.896129 0 830300 -11.896129 -11.896129 -0.75177539 -1.0549594 -0.44944858 -0.75091819 -11.896129 0 830400 -11.896129 -11.896129 -0.0015872792 -0.0021512671 -0.00011036507 -0.0025002056 -11.896129 0 830472 -11.896129 -11.896129 1.48441e-05 1.510874e-05 1.5942614e-05 1.3480946e-05 -11.896129 0 Loop time of 0.997175 on 1 procs for 368 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8960821487 -11.8961292733 -11.8961292733 Force two-norm initial, final = 0.0317292 1.97599e-07 Force max component initial, final = 0.0278805 3.38478e-08 Final line search alpha, max atom move = 0.5 1.69239e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81995 | 0.81995 | 0.81995 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.1378 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830472 -11.895258 -11.895258 10.600569 -4.8990429 7.9319748 28.768775 -11.895258 0 830500 -11.895267 -11.895267 -0.233122 -0.85875228 -2.0252016 2.1845879 -11.895267 0 830600 -11.895268 -11.895268 0.035831868 -0.014201622 0.1768156 -0.055118373 -11.895268 0 830700 -11.895268 -11.895268 0.022871197 -0.00050331578 0.031349445 0.03776746 -11.895268 0 830800 -11.895268 -11.895268 0.0066767591 -0.000775547 -0.0043611905 0.025167015 -11.895268 0 830900 -11.895268 -11.895268 -0.0027879106 -0.0040008629 -0.0054154669 0.001052598 -11.895268 0 831000 -11.895268 -11.895268 -0.00018663959 0.00087499237 9.1510817e-05 -0.0015264219 -11.895268 0 831013 -11.895268 -11.895268 0.00046322354 0.00064922227 0.00090953052 -0.00016908217 -11.895268 0 Loop time of 1.35639 on 1 procs for 541 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8952576884 -11.8952678481 -11.8952678481 Force two-norm initial, final = 0.014523 5.35614e-07 Force max component initial, final = 0.0129302 4.08813e-07 Final line search alpha, max atom move = 1 4.08813e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041807 | 0.041807 | 0.041807 | 0.0 | 3.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.05 Other | | 0.1564 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831013 -11.895445 -11.895445 -0.84864633 1.4965657 0.20846716 -4.2509718 -11.895445 0 831100 -11.895445 -11.895445 0.0010283996 -0.0076395014 0.0076815372 0.003043163 -11.895445 0 831200 -11.895445 -11.895445 0.00053544051 0.00077510343 -0.0003387361 0.0011699542 -11.895445 0 831300 -11.895445 -11.895445 6.3642893e-08 9.4905863e-08 2.1406391e-07 -1.180411e-07 -11.895445 0 831400 -11.895445 -11.895445 1.1020023e-08 1.9102244e-08 -1.849428e-09 1.5807252e-08 -11.895445 0 831479 -11.895445 -11.895445 -3.8939795e-09 -5.4337493e-10 2.6097389e-09 -1.3748303e-08 -11.895445 0 Loop time of 1.36721 on 1 procs for 466 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 = -11.8954447093 -11.8954450056 -11.8954450056 Force two-norm initial, final = 0.00222039 7.69883e-12 Force max component initial, final = 0.00191072 6.17961e-12 Final line search alpha, max atom move = 1 6.17961e-12 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 78.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 8.47 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.1725 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831479 -11.896647 -11.896647 -14.564506 6.8910945 -11.028346 -39.556267 -11.896647 0 831500 -11.896664 -11.896664 1.5795364 0.26537523 3.1927272 1.2805067 -11.896664 0 831600 -11.896666 -11.896666 0.11049809 0.16200915 0.24161102 -0.072125902 -11.896666 0 831700 -11.896666 -11.896666 0.033743625 -0.00090379663 0.056791529 0.045343143 -11.896666 0 831800 -11.896666 -11.896666 0.0039954993 -0.025134249 -0.0027364159 0.039857163 -11.896666 0 831900 -11.896666 -11.896666 -0.0023078959 0.00012510958 0.00011289674 -0.0071616939 -11.896666 0 831949 -11.896666 -11.896666 0.013612675 0.01362703 0.014020023 0.013190972 -11.896666 0 Loop time of 0.773959 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8966472491 -11.8966662865 -11.8966662865 Force two-norm initial, final = 0.0199195 1.07429e-05 Force max component initial, final = 0.0177796 6.30123e-06 Final line search alpha, max atom move = 1 6.30123e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65173 | 0.65173 | 0.65173 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 3.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.07 Other | | 0.09122 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 831949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831949 -11.898842 -11.898842 -24.168517 16.025034 -19.380366 -69.15022 -11.898842 0 832000 -11.898903 -11.898903 0.10312122 0.058921975 -0.15161242 0.4020541 -11.898903 0 832100 -11.898904 -11.898904 -0.53862189 -0.29203417 -0.77002284 -0.55380866 -11.898904 0 832200 -11.898904 -11.898904 -0.11272443 0.0065741492 -0.33078719 -0.01396026 -11.898904 0 832300 -11.898904 -11.898904 -0.0013582672 -0.17061792 0.19582488 -0.029281761 -11.898904 0 832400 -11.898904 -11.898904 -0.0071573897 -0.030828726 0.007967893 0.0013886635 -11.898904 0 832500 -11.898904 -11.898904 -0.0043331364 9.9379261e-05 -0.010413011 -0.0026857776 -11.898904 0 832600 -11.898904 -11.898904 -0.0019014447 -0.001377039 -0.00095537042 -0.0033719246 -11.898904 0 832700 -11.898904 -11.898904 0.00076988297 0.00064744961 0.0010777342 0.00058446515 -11.898904 0 832779 -11.898904 -11.898904 -6.4975344e-06 5.7113625e-06 -2.0297506e-05 -4.9064593e-06 -11.898904 0 Loop time of 1.61311 on 1 procs for 830 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 = -11.8988419948 -11.8989039381 -11.8989039381 Force two-norm initial, final = 0.0352912 1.65467e-08 Force max component initial, final = 0.0310789 9.12147e-09 Final line search alpha, max atom move = 1 9.12147e-09 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051898 | 0.051898 | 0.051898 | 0.0 | 3.22 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.06 Other | | 0.1661 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832779 -11.901962 -11.901962 -34.794514 21.019912 -28.146911 -97.256545 -11.901962 0 832800 -11.902075 -11.902075 11.85031 20.882585 32.247471 -17.579125 -11.902075 0 832900 -11.902086 -11.902086 -0.40227501 -0.12722617 -0.41328998 -0.66630887 -11.902086 0 833000 -11.902087 -11.902087 -0.090995018 -0.1769525 0.10795605 -0.2039886 -11.902087 0 833100 -11.902087 -11.902087 -0.045130048 -0.060236079 -0.10048214 0.025328073 -11.902087 0 833200 -11.902087 -11.902087 0.0059739104 0.0081639755 0.010677858 -0.00092010231 -11.902087 0 833215 -11.902087 -11.902087 0.0030108774 0.004231919 0.0055893077 -0.00078859443 -11.902087 0 Loop time of 0.783095 on 1 procs for 436 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9019619993 -11.9020866484 -11.9020866484 Force two-norm initial, final = 0.0496058 3.26727e-06 Force max component initial, final = 0.0437052 2.51131e-06 Final line search alpha, max atom move = 1 2.51131e-06 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67564 | 0.67564 | 0.67564 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 3.42 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.06 Other | | 0.07968 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 833215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833215 -11.905881 -11.905881 -43.553963 27.148061 -37.085348 -120.7246 -11.905881 0 833300 -11.906073 -11.906073 -0.5608166 4.453023 -2.5646797 -3.5707931 -11.906073 0 833400 -11.906075 -11.906075 0.46303489 0.40403056 0.091282608 0.8937915 -11.906075 0 833500 -11.906075 -11.906075 -0.018822323 -0.10872934 0.14287377 -0.090611392 -11.906075 0 833600 -11.906075 -11.906075 -5.1525512e-05 -0.00068687516 -0.00053706943 0.0010693681 -11.906075 0 833618 -11.906075 -11.906075 -1.3611893e-06 -4.9126346e-06 -1.0627653e-05 1.1456719e-05 -11.906075 0 Loop time of 0.956747 on 1 procs for 403 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9058806188 -11.9060749553 -11.9060749553 Force two-norm initial, final = 0.061905 2.1392e-07 Force max component initial, final = 0.0542408 4.9395e-08 Final line search alpha, max atom move = 0.5 2.46975e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83212 | 0.83212 | 0.83212 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 2.76 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.09763 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833618 -11.910356 -11.910356 -49.083059 33.878831 -45.024747 -136.10326 -11.910356 0 833700 -11.910603 -11.910603 -5.9527534 -6.6253422 -10.730947 -0.50197105 -11.910603 0 833800 -11.910605 -11.910605 -0.72619192 -0.276683 -1.9290265 0.027133759 -11.910605 0 833900 -11.910605 -11.910605 0.024289116 0.0011937511 -0.004898559 0.076572157 -11.910605 0 834000 -11.910605 -11.910605 0.0017480847 0.0064383836 0.0014636464 -0.002657776 -11.910605 0 834100 -11.910605 -11.910605 0.00056296019 0.00067163126 0.0015007569 -0.00048350758 -11.910605 0 834200 -11.910605 -11.910605 0.0002754889 0.00024595882 0.00061418306 -3.3675179e-05 -11.910605 0 834226 -11.910605 -11.910605 0.00021005243 0.00022453576 0.00029414178 0.00011147975 -11.910605 0 Loop time of 1.16119 on 1 procs for 608 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9103558001 -11.9106047088 -11.9106047088 Force two-norm initial, final = 0.0704749 2.10678e-07 Force max component initial, final = 0.0611356 1.32099e-07 Final line search alpha, max atom move = 1 1.32099e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95825 | 0.95825 | 0.95825 | 0.0 | 82.52 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.12 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 3.51 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1367 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 8 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 : 834226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834226 -11.914952 -11.914952 -48.234275 42.131949 -52.10203 -134.73274 -11.914952 0 834300 -11.915206 -11.915206 -4.3953549 -3.0228097 -5.0211585 -5.1420966 -11.915206 0 834400 -11.915209 -11.915209 0.5780873 0.11172361 0.93089076 0.69164754 -11.915209 0 834500 -11.915209 -11.915209 1.2940477e-05 0.0038319016 -0.0012537695 -0.0025393107 -11.915209 0 834581 -11.915209 -11.915209 -7.9667777e-09 -1.7540757e-06 -2.1926422e-06 3.9228176e-06 -11.915209 0 Loop time of 1.03481 on 1 procs for 355 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9149523841 -11.9152090105 -11.9152090105 Force two-norm initial, final = 0.0718968 3.74017e-09 Force max component initial, final = 0.0605039 1.76171e-09 Final line search alpha, max atom move = 0.5 8.80857e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91863 | 0.91863 | 0.91863 | 0.0 | 88.77 Neigh | 0.0090528 | 0.0090528 | 0.0090528 | 0.0 | 0.87 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 2.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.04 Other | | 0.08381 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 8 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 : 834581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834581 -11.918951 -11.918951 -41.20497 48.989446 -57.447291 -115.15706 -11.918951 0 834600 -11.919115 -11.919115 0.67227442 -19.969958 22.446754 -0.45997314 -11.919115 0 834700 -11.91914 -11.91914 -0.11742397 -0.38921731 -0.1257398 0.1626852 -11.91914 0 834800 -11.91914 -11.91914 -0.026008945 -0.00934672 -0.020319994 -0.04836012 -11.91914 0 834893 -11.91914 -11.91914 0.00093938101 -0.0012698537 0.0035085668 0.00057942988 -11.91914 0 Loop time of 0.799707 on 1 procs for 312 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9189506008 -11.9191396232 -11.9191396232 Force two-norm initial, final = 0.06534 2.08809e-06 Force max component initial, final = 0.0516994 1.57507e-06 Final line search alpha, max atom move = 1 1.57507e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6935 | 0.6935 | 0.6935 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 2.56 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.04 Other | | 0.08527 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834893 -11.921323 -11.921323 -23.250786 56.385715 -58.781494 -67.356577 -11.921323 0 834900 -11.921372 -11.921372 1.4568839 -7.3571349 2.7833111 8.9444754 -11.921372 0 835000 -11.921391 -11.921391 -1.5387878 -2.8144843 -1.3095693 -0.49230973 -11.921391 0 835100 -11.921391 -11.921391 0.95147709 0.32715101 1.1460807 1.3811996 -11.921391 0 835200 -11.921392 -11.921392 0.33376392 0.28179898 0.47455866 0.24493414 -11.921392 0 835300 -11.921392 -11.921392 -0.028410306 -0.039731513 -0.1333076 0.087808194 -11.921392 0 835400 -11.921392 -11.921392 -0.010054206 -0.012138727 -0.0079965243 -0.010027367 -11.921392 0 835500 -11.921392 -11.921392 -0.0018591002 -0.0044736182 0.0033126598 -0.0044163423 -11.921392 0 835599 -11.921392 -11.921392 4.2796159e-08 2.2509536e-06 8.1502733e-07 -2.9375925e-06 -11.921392 0 Loop time of 1.57621 on 1 procs for 706 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9213231338 -11.9213915436 -11.9213915436 Force two-norm initial, final = 0.0490522 1.80098e-08 Force max component initial, final = 0.0302331 3.96113e-09 Final line search alpha, max atom move = 0.5 1.98056e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049879 | 0.049879 | 0.049879 | 0.0 | 3.16 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.1815 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 835599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835599 -11.920945 -11.920945 5.3954073 59.98665 -55.607581 11.807152 -11.920945 0 835600 -11.920951 -11.920951 -6.7007191 -2.6853699 -9.0813495 -8.3354379 -11.920951 0 835700 -11.920953 -11.920953 0.060903808 0.002597695 0.1282515 0.051862226 -11.920953 0 835800 -11.920953 -11.920953 0.0046541867 -9.0688928e-05 0.01340708 0.0006461685 -11.920953 0 835900 -11.920953 -11.920953 0.00046982149 0.0010909812 -0.001350074 0.0016685573 -11.920953 0 836000 -11.920953 -11.920953 -1.0419436e-05 -8.2127352e-06 2.5488902e-05 -4.8534475e-05 -11.920953 0 836100 -11.920953 -11.920953 -5.6200003e-07 -2.6776824e-06 -4.3432345e-07 1.4260058e-06 -11.920953 0 836178 -11.920953 -11.920953 3.3044427e-07 4.5356494e-07 2.063304e-07 3.3143747e-07 -11.920953 0 Loop time of 1.03755 on 1 procs for 579 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 = -11.9209454449 -11.9209525875 -11.9209525875 Force two-norm initial, final = 0.0371545 2.70221e-10 Force max component initial, final = 0.0269219 2.03522e-10 Final line search alpha, max atom move = 1 2.03522e-10 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87711 | 0.87711 | 0.87711 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 3.73 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.1209 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 836178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836178 -11.917124 -11.917124 43.007301 59.260489 -46.600266 116.36168 -11.917124 0 836200 -11.917282 -11.917282 0.71488097 0.32485579 2.358114 -0.53832686 -11.917282 0 836300 -11.917295 -11.917295 0.061847454 0.033890456 0.029215984 0.12243592 -11.917295 0 836400 -11.917295 -11.917295 -0.0074622828 -0.0015001364 0.0019615659 -0.022848278 -11.917295 0 836500 -11.917295 -11.917295 0.0010619175 0.0012691325 -0.0013608947 0.0032775146 -11.917295 0 836533 -11.917295 -11.917295 -2.0422379e-06 -1.3166462e-05 7.1342796e-06 -9.4531758e-08 -11.917295 0 Loop time of 0.872346 on 1 procs for 355 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9171242935 -11.9172953962 -11.9172953962 Force two-norm initial, final = 0.0657493 9.58163e-08 Force max component initial, final = 0.0522243 2.23286e-08 Final line search alpha, max atom move = 0.5 1.11643e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74393 | 0.74393 | 0.74393 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028293 | 0.028293 | 0.028293 | 0.0 | 3.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.04 Other | | 0.09965 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836533 -11.910164 -11.910164 78.110896 51.237306 -34.558811 217.65419 -11.910164 0 836600 -11.910722 -11.910722 -0.096184076 -12.174571 7.7694985 4.1165203 -11.910722 0 836700 -11.910728 -11.910728 0.80485663 0.84197249 0.79321153 0.77938588 -11.910728 0 836800 -11.910728 -11.910728 0.10175511 -0.098403518 0.56305928 -0.15939042 -11.910728 0 836900 -11.910728 -11.910728 0.24147032 0.084545474 0.23885639 0.4010091 -11.910728 0 837000 -11.910728 -11.910728 -0.0015320109 0.0012943791 -0.007017987 0.0011275753 -11.910728 0 837100 -11.910728 -11.910728 -1.3247324e-05 -4.4731588e-06 -1.0161347e-05 -2.5107465e-05 -11.910728 0 837200 -11.910728 -11.910728 5.8053544e-08 7.2841415e-08 7.7498828e-08 2.3820389e-08 -11.910728 0 837225 -11.910728 -11.910728 -2.4366013e-07 -1.7024617e-07 -3.1543738e-07 -2.4529685e-07 -11.910728 0 Loop time of 1.78335 on 1 procs for 692 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101637333 -11.9107278059 -11.9107278059 Force two-norm initial, final = 0.109213 1.95525e-10 Force max component initial, final = 0.0977054 1.41667e-10 Final line search alpha, max atom move = 1 1.41667e-10 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 86.36 Neigh | 0.0046029 | 0.0046029 | 0.0046029 | 0.0 | 0.26 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 3.24 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.18 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 4 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 : 837225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837225 -11.901232 -11.901232 105.19269 39.365728 -21.873758 298.08609 -11.901232 0 837300 -11.902224 -11.902224 11.320447 17.408099 3.8117692 12.741473 -11.902224 0 837400 -11.902228 -11.902228 -0.070878736 0.2960034 -0.20944278 -0.29919683 -11.902228 0 837500 -11.902228 -11.902228 -0.38813816 -0.26992669 -0.44689566 -0.44759213 -11.902228 0 837600 -11.902228 -11.902228 0.0024568579 -0.0033364905 -0.010695676 0.02140274 -11.902228 0 837700 -11.902228 -11.902228 -0.0013933312 -0.0035421115 0.0021688874 -0.0028067696 -11.902228 0 837800 -11.902228 -11.902228 0.0010338548 0.0016729369 0.0013391959 8.9431645e-05 -11.902228 0 837900 -11.902228 -11.902228 -9.7765117e-05 -0.00026050816 -0.00051045097 0.00047766378 -11.902228 0 837931 -11.902228 -11.902228 -3.306637e-07 8.2098672e-06 -1.5341917e-05 6.1400583e-06 -11.902228 0 Loop time of 2.11662 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9012324186 -11.9022283719 -11.9022283719 Force two-norm initial, final = 0.145829 1.18322e-07 Force max component initial, final = 0.13386 3.04145e-08 Final line search alpha, max atom move = 0.5 1.52072e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7781 | 1.7781 | 1.7781 | 0.0 | 84.01 Neigh | 0.0065198 | 0.0065198 | 0.0065198 | 0.0 | 0.31 Comm | 0.04183 | 0.04183 | 0.04183 | 0.0 | 1.98 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.2892 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 5 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 : 837931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837931 -11.891675 -11.891675 116.92178 22.922193 -12.28822 340.13138 -11.891675 0 838000 -11.892908 -11.892908 -4.1751748 -3.0775698 -0.35856356 -9.089391 -11.892908 0 838100 -11.892918 -11.892918 -0.16633272 -0.040195764 -0.28363031 -0.17517208 -11.892918 0 838200 -11.892918 -11.892918 0.014105888 -0.020077443 0.019032331 0.043362775 -11.892918 0 838300 -11.892918 -11.892918 -0.0021574195 0.0050628495 -0.005975478 -0.00555963 -11.892918 0 838400 -11.892918 -11.892918 -5.3866308e-05 0.00047127193 -0.0010722899 0.00043941906 -11.892918 0 838500 -11.892918 -11.892918 8.4185067e-06 3.2815813e-05 -1.7424796e-06 -5.8178137e-06 -11.892918 0 838600 -11.892918 -11.892918 -1.2658532e-06 1.9505082e-06 -6.1169924e-06 3.6892455e-07 -11.892918 0 838637 -11.892918 -11.892918 5.3243978e-10 1.1443056e-07 -7.0850869e-09 -1.0574815e-07 -11.892918 0 Loop time of 2.14525 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8916754323 -11.8929177705 -11.8929177705 Force two-norm initial, final = 0.165001 5.00246e-10 Force max component initial, final = 0.152818 1.07902e-10 Final line search alpha, max atom move = 0.5 5.39509e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7846 | 1.7846 | 1.7846 | 0.0 | 83.19 Neigh | 0.0052099 | 0.0052099 | 0.0052099 | 0.0 | 0.24 Comm | 0.097677 | 0.097677 | 0.097677 | 0.0 | 4.55 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.2568 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 4 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 : 838637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838637 -11.882396 -11.882396 117.4479 8.1132334 -5.3745417 349.60501 -11.882396 0 838700 -11.883657 -11.883657 -6.4939725 -4.0968357 -9.1507903 -6.2342916 -11.883657 0 838800 -11.883671 -11.883671 -0.79682137 -0.88887097 -0.67876325 -0.8228299 -11.883671 0 838900 -11.883672 -11.883672 -0.1492228 -0.14060431 -0.15760167 -0.14946241 -11.883672 0 839000 -11.883672 -11.883672 0.0090443584 0.014269405 0.0014044102 0.01145926 -11.883672 0 839100 -11.883672 -11.883672 6.5459888e-05 3.0681117e-05 6.8266941e-05 9.7431605e-05 -11.883672 0 839200 -11.883672 -11.883672 1.2301084e-06 2.2236943e-07 2.0539511e-06 1.4140046e-06 -11.883672 0 839300 -11.883672 -11.883672 2.8423654e-09 8.8991419e-10 9.813765e-10 6.6558054e-09 -11.883672 0 839306 -11.883672 -11.883672 -1.8780365e-09 -1.3119752e-09 -1.1655464e-09 -3.1565878e-09 -11.883672 0 Loop time of 2.03366 on 1 procs for 669 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 = -11.8823958977 -11.8836721019 -11.8836721019 Force two-norm initial, final = 0.168952 1.70921e-12 Force max component initial, final = 0.157163 1.41894e-12 Final line search alpha, max atom move = 1 1.41894e-12 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7049 | 1.7049 | 1.7049 | 0.0 | 83.84 Neigh | 0.028411 | 0.028411 | 0.028411 | 0.0 | 1.40 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 4.28 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.2124 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 10 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 : 839306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839306 -11.873891 -11.873891 111.0183 -2.4202211 -1.3914123 336.86653 -11.873891 0 839400 -11.875032 -11.875032 -5.866341 -16.427495 0.17032556 -1.3418539 -11.875032 0 839500 -11.87505 -11.87505 0.13880732 0.22018242 -1.0538188 1.2500583 -11.87505 0 839600 -11.87505 -11.87505 0.04254203 -0.17646371 -0.15744832 0.46153812 -11.87505 0 839700 -11.87505 -11.87505 0.0059936792 -0.008937068 0.033675311 -0.0067572049 -11.87505 0 839800 -11.87505 -11.87505 0.0022450959 -0.00031236091 0.013871411 -0.0068237626 -11.87505 0 839900 -11.87505 -11.87505 -0.0043137564 -0.0033582253 0.00033867357 -0.0099217174 -11.87505 0 840000 -11.87505 -11.87505 0.00086922388 0.0013424668 0.0008805632 0.00038464167 -11.87505 0 840012 -11.87505 -11.87505 -8.7610563e-08 -5.5330733e-05 -4.0517613e-05 9.5585515e-05 -11.87505 0 Loop time of 2.36396 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8738909191 -11.8750502304 -11.8750502304 Force two-norm initial, final = 0.162397 1.60756e-07 Force max component initial, final = 0.151528 4.29938e-08 Final line search alpha, max atom move = 0.5 2.14969e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9654 | 1.9654 | 1.9654 | 0.0 | 83.14 Neigh | 0.0050256 | 0.0050256 | 0.0050256 | 0.0 | 0.21 Comm | 0.061285 | 0.061285 | 0.061285 | 0.0 | 2.59 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.04 Other | | 0.3312 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 4 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 : 840012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840012 -11.866356 -11.866356 99.771239 -8.3893128 0.48628159 307.21675 -11.866356 0 840100 -11.86732 -11.86732 8.3010037 12.876749 9.1868377 2.8394246 -11.86732 0 840200 -11.867322 -11.867322 -0.20352168 -0.20437369 0.03707415 -0.44326549 -11.867322 0 840300 -11.867322 -11.867322 0.0070885554 0.0079616071 0.0040886485 0.0092154107 -11.867322 0 840303 -11.867322 -11.867322 0.00076451217 -0.00012125143 0.00028012094 0.002134667 -11.867322 0 Loop time of 0.99191 on 1 procs for 291 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 = -11.8663562637 -11.8673220861 -11.8673220861 Force two-norm initial, final = 0.147999 1.78078e-06 Force max component initial, final = 0.138272 9.60744e-07 Final line search alpha, max atom move = 1 9.60744e-07 Iterations, force evaluations = 291 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84196 | 0.84196 | 0.84196 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 2.44 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.1253 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840303 -11.868789 -11.868789 -17.589931 -4.1678407 4.9983297 -53.600281 -11.868789 0 840400 -11.868823 -11.868823 -0.45699011 -1.6591073 1.5074389 -1.2193019 -11.868823 0 840500 -11.868823 -11.868823 -0.026481205 0.17469665 0.04429211 -0.29843238 -11.868823 0 840600 -11.868823 -11.868823 0.03139234 0.12757431 -0.060288442 0.026891149 -11.868823 0 840700 -11.868823 -11.868823 0.026384994 0.0019117584 0.016401019 0.060842204 -11.868823 0 840764 -11.868823 -11.868823 4.114361e-06 5.411371e-05 -0.00012541482 8.3644192e-05 -11.868823 0 Loop time of 1.59707 on 1 procs for 461 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.868788768 -11.8688232356 -11.8688232356 Force two-norm initial, final = 0.025939 1.79146e-07 Force max component initial, final = 0.0241378 5.64713e-08 Final line search alpha, max atom move = 1 5.64713e-08 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051408 | 0.051408 | 0.051408 | 0.0 | 3.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 0.25 Other | | 0.1565 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 840764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840764 -11.861358 -11.861358 87.847029 -10.870549 3.3929081 271.01873 -11.861358 0 840800 -11.862073 -11.862073 14.539458 2.4485419 22.612092 18.557739 -11.862073 0 840900 -11.862109 -11.862109 1.128786 1.8481432 -0.38635678 1.9245716 -11.862109 0 841000 -11.862109 -11.862109 -0.76149838 -0.72234902 -1.2534628 -0.30868336 -11.862109 0 841100 -11.862109 -11.862109 0.21940492 0.083601983 0.19598671 0.37862608 -11.862109 0 841198 -11.862109 -11.862109 -8.0292425e-05 -0.00014356039 -1.198283e-05 -8.5334055e-05 -11.862109 0 Loop time of 1.46417 on 1 procs for 434 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8613582543 -11.8621090987 -11.8621090987 Force two-norm initial, final = 0.13043 1.24941e-07 Force max component initial, final = 0.122034 6.4679e-08 Final line search alpha, max atom move = 0.5 3.23395e-08 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 82.64 Neigh | 0.055759 | 0.055759 | 0.055759 | 0.0 | 3.81 Comm | 0.041135 | 0.041135 | 0.041135 | 0.0 | 2.81 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.03 Other | | 0.1566 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 15 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 : 841198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841198 -11.85585 -11.85585 73.280708 -15.03106 3.2925574 231.58063 -11.85585 0 841200 -11.855898 -11.855898 19.547076 57.477951 51.765701 -50.602424 -11.855898 0 841300 -11.856404 -11.856404 1.0435554 3.1418555 -2.2010802 2.1898909 -11.856404 0 841400 -11.856405 -11.856405 0.18078619 0.57189795 -0.80393777 0.77439839 -11.856405 0 841500 -11.856405 -11.856405 0.20985531 0.30151942 0.24081267 0.087233833 -11.856405 0 841600 -11.856405 -11.856405 -0.018919761 -0.050162287 -0.016920405 0.01032341 -11.856405 0 841700 -11.856405 -11.856405 -0.00016304248 -0.00011380412 -0.00051234608 0.00013702275 -11.856405 0 841800 -11.856405 -11.856405 -9.4598891e-06 -5.4929913e-06 3.4422174e-06 -2.6328893e-05 -11.856405 0 841900 -11.856405 -11.856405 -7.373269e-07 -1.2156785e-06 -2.4352562e-07 -7.5277661e-07 -11.856405 0 841911 -11.856405 -11.856405 -6.039299e-08 -6.1856496e-08 -5.5862732e-08 -6.3459743e-08 -11.856405 0 Loop time of 2.32075 on 1 procs for 713 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8558496245 -11.8564050126 -11.8564050126 Force two-norm initial, final = 0.111527 1.2825e-10 Force max component initial, final = 0.104328 2.85888e-11 Final line search alpha, max atom move = 0.5 1.42944e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8843 | 1.8843 | 1.8843 | 0.0 | 81.20 Neigh | 0.018722 | 0.018722 | 0.018722 | 0.0 | 0.81 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 4.38 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.04 Other | | 0.3151 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 2 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 : 841911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841911 -11.851308 -11.851308 61.167346 -13.602744 3.5424174 193.56236 -11.851308 0 842000 -11.851696 -11.851696 11.220321 8.7457631 12.393773 12.521428 -11.851696 0 842100 -11.851697 -11.851697 0.0070784374 0.024612841 -0.015891915 0.012514387 -11.851697 0 842200 -11.851697 -11.851697 0.0032282375 0.0058389724 0.0023574703 0.0014882699 -11.851697 0 842300 -11.851697 -11.851697 -0.000153703 -5.1251029e-05 -0.00022278363 -0.00018707435 -11.851697 0 842400 -11.851697 -11.851697 -5.700176e-08 2.9697173e-08 -1.535079e-08 -1.8535166e-07 -11.851697 0 842495 -11.851697 -11.851697 1.2507494e-10 6.4226915e-10 3.5870184e-12 -2.7063136e-10 -11.851697 0 Loop time of 1.92174 on 1 procs for 584 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 = -11.8513077927 -11.8516974067 -11.8516974067 Force two-norm initial, final = 0.0931318 3.99148e-13 Force max component initial, final = 0.0872391 2.89593e-13 Final line search alpha, max atom move = 1 2.89593e-13 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065612 | 0.065612 | 0.065612 | 0.0 | 3.41 Output | 0.015836 | 0.015836 | 0.015836 | 0.0 | 0.82 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.04 Other | | 0.1842 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842495 -11.847691 -11.847691 47.359103 -13.208777 1.9937828 153.2923 -11.847691 0 842500 -11.847851 -11.847851 -89.815037 -90.533236 -80.090618 -98.821258 -11.847851 0 842600 -11.847942 -11.847942 0.76470264 -0.28825451 3.1510321 -0.5686697 -11.847942 0 842700 -11.847942 -11.847942 0.28819734 -0.091523274 0.20718819 0.7489271 -11.847942 0 842800 -11.847942 -11.847942 0.057724479 0.15598869 -0.11855111 0.13573586 -11.847942 0 842900 -11.847942 -11.847942 -0.0051160961 -0.0072572634 -0.0029198992 -0.0051711256 -11.847942 0 843000 -11.847942 -11.847942 3.8796889e-06 -7.2387418e-06 1.9609169e-05 -7.3136057e-07 -11.847942 0 843100 -11.847942 -11.847942 9.5103452e-07 -3.1799566e-06 4.1916493e-06 1.8414109e-06 -11.847942 0 843200 -11.847942 -11.847942 1.7857712e-10 1.1850342e-09 -6.7899676e-10 2.9693909e-11 -11.847942 0 843245 -11.847942 -11.847942 -2.9635597e-10 2.7374653e-10 4.9049417e-11 -1.2118639e-09 -11.847942 0 Loop time of 2.42405 on 1 procs for 750 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 = -11.8476913204 -11.8479422594 -11.8479422594 Force two-norm initial, final = 0.0738489 8.97995e-13 Force max component initial, final = 0.0691153 5.46397e-13 Final line search alpha, max atom move = 1 5.46397e-13 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0266 | 2.0266 | 2.0266 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 4.46 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.2882 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 843245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843245 -11.844961 -11.844961 34.953812 -11.63881 1.3619838 115.13826 -11.844961 0 843300 -11.845102 -11.845102 -0.74811615 -2.9940616 0.178323 0.57139014 -11.845102 0 843400 -11.845104 -11.845104 0.338849 0.59346641 -0.72865416 1.1517348 -11.845104 0 843500 -11.845105 -11.845105 -0.10361908 -0.70614961 -0.35791606 0.75320844 -11.845105 0 843600 -11.845105 -11.845105 0.44539857 0.91478813 -0.16084001 0.58224759 -11.845105 0 843700 -11.845105 -11.845105 -0.00060923674 -8.1893959e-05 0.00014898233 -0.0018947986 -11.845105 0 843750 -11.845105 -11.845105 -2.4750492e-06 -1.369787e-05 1.0123369e-05 -3.850647e-06 -11.845105 0 Loop time of 1.62186 on 1 procs for 505 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8449606471 -11.8451049367 -11.8451049367 Force two-norm initial, final = 0.0555421 1.27667e-08 Force max component initial, final = 0.0519285 6.17943e-09 Final line search alpha, max atom move = 0.5 3.08971e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3183 | 1.3183 | 1.3183 | 0.0 | 81.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080324 | 0.080324 | 0.080324 | 0.0 | 4.95 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.04 Other | | 0.2225 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 843750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843750 -11.843074 -11.843074 24.646944 -7.8440035 1.4729726 80.311862 -11.843074 0 843800 -11.843143 -11.843143 -0.73433538 -1.753429 3.8883553 -4.3379324 -11.843143 0 843900 -11.843144 -11.843144 0.025351409 0.030830943 0.03408963 0.011133655 -11.843144 0 844000 -11.843144 -11.843144 0.0018557715 0.0059241846 0.0013443177 -0.0017011878 -11.843144 0 844100 -11.843144 -11.843144 1.1708558e-06 2.3446857e-05 -2.4209066e-06 -1.7513383e-05 -11.843144 0 844200 -11.843144 -11.843144 -2.3785528e-06 -4.7499469e-06 -1.8404512e-06 -5.4526021e-07 -11.843144 0 844300 -11.843144 -11.843144 -1.4946792e-08 -2.5219818e-08 -9.19476e-09 -1.0425797e-08 -11.843144 0 844353 -11.843144 -11.843144 -3.8269417e-11 4.1901548e-11 -1.057084e-10 -5.1001403e-11 -11.843144 0 Loop time of 2.02071 on 1 procs for 603 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 = -11.843074118 -11.8431443111 -11.8431443111 Force two-norm initial, final = 0.0386684 1.3546e-13 Force max component initial, final = 0.0362297 4.76935e-14 Final line search alpha, max atom move = 1 4.76935e-14 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076096 | 0.076096 | 0.076096 | 0.0 | 3.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.04 Other | | 0.2541 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844353 -11.842006 -11.842006 14.410938 -3.4933415 1.3606617 45.365494 -11.842006 0 844400 -11.842028 -11.842028 2.5672836 3.7808722 0.2403304 3.6806483 -11.842028 0 844500 -11.842029 -11.842029 0.09828948 0.29664112 0.15425982 -0.15603251 -11.842029 0 844600 -11.842029 -11.842029 0.00651747 0.0025979752 0.012898205 0.00405623 -11.842029 0 844700 -11.842029 -11.842029 0.00065020585 0.0013018306 0.0013206137 -0.00067182679 -11.842029 0 844800 -11.842029 -11.842029 8.7776241e-05 5.8478818e-05 0.00011377053 9.1079373e-05 -11.842029 0 844900 -11.842029 -11.842029 2.8907565e-06 2.3672176e-05 3.4434744e-06 -1.8443381e-05 -11.842029 0 845000 -11.842029 -11.842029 -1.6053686e-07 -4.131768e-08 -2.5469094e-07 -1.8560198e-07 -11.842029 0 845023 -11.842029 -11.842029 2.2037785e-08 6.9894e-08 -1.5833193e-09 -2.197327e-09 -11.842029 0 Loop time of 2.23103 on 1 procs for 670 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 = -11.8420062238 -11.842029013 -11.842029013 Force two-norm initial, final = 0.0218062 4.39662e-11 Force max component initial, final = 0.0204683 3.15385e-11 Final line search alpha, max atom move = 1 3.15385e-11 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8858 | 1.8858 | 1.8858 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 5.38 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.04 Other | | 0.2242 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845023 -11.84175 -11.84175 3.684475 -0.6467586 0.17087876 11.529305 -11.84175 0 845100 -11.841751 -11.841751 -0.038047526 -0.068168029 -0.016586624 -0.029387926 -11.841751 0 845200 -11.841751 -11.841751 -0.00068028708 -0.00028655058 -0.00090124465 -0.00085306601 -11.841751 0 845300 -11.841751 -11.841751 -2.083435e-06 -2.3840743e-06 -2.6938517e-06 -1.1723791e-06 -11.841751 0 845400 -11.841751 -11.841751 1.7983244e-08 6.7572522e-08 6.7802984e-08 -8.1425774e-08 -11.841751 0 845452 -11.841751 -11.841751 -2.1530779e-09 -2.2435266e-09 -1.9344187e-09 -2.2812883e-09 -11.841751 0 Loop time of 1.48079 on 1 procs for 429 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 = -11.8417500003 -11.8417514648 -11.8417514648 Force two-norm initial, final = 0.005522 2.12772e-12 Force max component initial, final = 0.00520239 1.02939e-12 Final line search alpha, max atom move = 1 1.02939e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065785 | 0.065785 | 0.065785 | 0.0 | 4.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.04 Other | | 0.1185 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845452 -11.8423 -11.8423 -6.7263402 1.7226841 -0.15290203 -21.748803 -11.8423 0 845500 -11.842305 -11.842305 0.22930833 0.15101819 0.48052279 0.056383996 -11.842305 0 845600 -11.842305 -11.842305 -0.049867263 0.00040370352 -0.044177318 -0.10582817 -11.842305 0 845700 -11.842305 -11.842305 -0.0076515762 -0.0090618122 -0.017787792 0.0038948757 -11.842305 0 845800 -11.842305 -11.842305 9.5391553e-05 0.0001691884 -0.00012819348 0.00024517974 -11.842305 0 845808 -11.842305 -11.842305 9.865343e-07 -6.980512e-08 1.5126148e-06 1.5167933e-06 -11.842305 0 Loop time of 1.20964 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8422999471 -11.8423053532 -11.8423053532 Force two-norm initial, final = 0.0104476 2.22804e-08 Force max component initial, final = 0.00981399 3.86792e-09 Final line search alpha, max atom move = 0.5 1.93396e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 1.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.1151 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 845808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845808 -11.843657 -11.843657 -16.685596 5.2977224 -1.4334469 -53.921063 -11.843657 0 845900 -11.843691 -11.843691 -0.43548155 -0.44030831 -0.67531486 -0.19082149 -11.843691 0 846000 -11.843691 -11.843691 -0.012882667 -0.013141011 -0.013298181 -0.012208809 -11.843691 0 846091 -11.843691 -11.843691 0.00031155765 -0.00028914313 -0.00057344268 0.0017972587 -11.843691 0 Loop time of 1.01654 on 1 procs for 283 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 = -11.8436572036 -11.8436911593 -11.8436911593 Force two-norm initial, final = 0.0259556 9.70664e-07 Force max component initial, final = 0.0243304 8.1096e-07 Final line search alpha, max atom move = 1 8.1096e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87887 | 0.87887 | 0.87887 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 1.93 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.04 Other | | 0.1176 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 846091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846091 -11.845843 -11.845843 -26.321959 7.397035 -1.1567269 -85.206186 -11.845843 0 846100 -11.845903 -11.845903 -19.413211 -25.137798 -10.219153 -22.882681 -11.845903 0 846200 -11.845929 -11.845929 3.3504306 3.7036522 1.6010972 4.7465425 -11.845929 0 846300 -11.84593 -11.84593 -0.22744724 -0.70554324 -0.14275424 0.16595575 -11.84593 0 846400 -11.84593 -11.84593 -0.01777852 -0.077710212 0.10675336 -0.082378711 -11.84593 0 846500 -11.84593 -11.84593 0.092406378 0.087942446 0.11082656 0.078450125 -11.84593 0 846519 -11.84593 -11.84593 -0.001721235 -0.001340422 -0.0027303238 -0.0010929592 -11.84593 0 Loop time of 1.40145 on 1 procs for 428 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 = -11.8458430935 -11.8459298874 -11.8459298874 Force two-norm initial, final = 0.0409897 2.62488e-06 Force max component initial, final = 0.0384424 1.23163e-06 Final line search alpha, max atom move = 1 1.23163e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 86.16 Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 1.23 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 2.85 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1362 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 4 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 : 846519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846519 -11.84889 -11.84889 -36.350699 9.4551851 -2.0425872 -116.4647 -11.84889 0 846600 -11.849054 -11.849054 -1.9230469 -1.3767572 -2.6728187 -1.7195647 -11.849054 0 846700 -11.849055 -11.849055 -0.12844448 -0.064151897 -0.01418378 -0.30699777 -11.849055 0 846800 -11.849055 -11.849055 -0.0050786458 -0.0085515879 -0.00043533544 -0.006249014 -11.849055 0 846900 -11.849055 -11.849055 0.00031490201 0.00064538449 0.00047548231 -0.00017616076 -11.849055 0 846974 -11.849055 -11.849055 2.5415315e-05 2.9863439e-05 3.294886e-05 1.3433644e-05 -11.849055 0 Loop time of 1.57851 on 1 procs for 455 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 = -11.8488897948 -11.8490548049 -11.8490548049 Force two-norm initial, final = 0.0560091 3.23751e-08 Force max component initial, final = 0.0525354 1.48593e-08 Final line search alpha, max atom move = 1 1.48593e-08 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3192 | 1.3192 | 1.3192 | 0.0 | 83.57 Neigh | 0.014529 | 0.014529 | 0.014529 | 0.0 | 0.92 Comm | 0.062184 | 0.062184 | 0.062184 | 0.0 | 3.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.1819 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 10 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 : 846974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846974 -11.852837 -11.852837 -45.730604 11.334061 -2.3206759 -146.2052 -11.852837 0 847000 -11.853082 -11.853082 -11.782528 -25.903413 -16.486989 7.0428187 -11.853082 0 847100 -11.853105 -11.853105 0.31897647 1.8703714 -0.017398364 -0.89604364 -11.853105 0 847200 -11.853105 -11.853105 0.22714319 0.29402149 -0.052071528 0.43947959 -11.853105 0 847300 -11.853105 -11.853105 -0.0058359704 -0.052458565 0.054320391 -0.019369738 -11.853105 0 847400 -11.853105 -11.853105 -0.026422285 -0.028497059 -0.016789911 -0.033979886 -11.853105 0 847500 -11.853105 -11.853105 -0.00028925822 -0.0091336958 0.0032006677 0.0050652534 -11.853105 0 847600 -11.853105 -11.853105 0.0047924947 0.0039543886 0.006843395 0.0035797006 -11.853105 0 847700 -11.853105 -11.853105 -9.8507648e-05 -6.7433294e-05 -0.00013354224 -9.4547414e-05 -11.853105 0 847800 -11.853105 -11.853105 7.5681097e-06 3.1314535e-06 4.2921182e-06 1.5280757e-05 -11.853105 0 847900 -11.853105 -11.853105 2.256526e-07 -1.010111e-06 -1.1420088e-06 2.8290777e-06 -11.853105 0 848000 -11.853105 -11.853105 -8.6316611e-07 -1.5901753e-06 -1.68808e-06 6.8875695e-07 -11.853105 0 848059 -11.853105 -11.853105 1.4713595e-08 -9.1141976e-08 1.2220682e-07 1.307594e-08 -11.853105 0 Loop time of 3.5931 on 1 procs for 1085 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 = -11.8528370378 -11.8531049749 -11.8531049749 Force two-norm initial, final = 0.0703592 6.98659e-11 Force max component initial, final = 0.0659339 5.50952e-11 Final line search alpha, max atom move = 1 5.50952e-11 Iterations, force evaluations = 1085 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0062 | 3.0062 | 3.0062 | 0.0 | 83.67 Neigh | 0.04418 | 0.04418 | 0.04418 | 0.0 | 1.23 Comm | 0.13749 | 0.13749 | 0.13749 | 0.0 | 3.83 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.03 Other | | 0.4037 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 8 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 : 848059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848059 -11.85773 -11.85773 -55.527992 11.968008 -2.8620729 -175.68991 -11.85773 0 848100 -11.858095 -11.858095 -7.2803707 1.3448151 -9.7949859 -13.390941 -11.858095 0 848200 -11.858124 -11.858124 -0.19669566 -0.85079407 -0.32026435 0.58097145 -11.858124 0 848300 -11.858124 -11.858124 -0.011533991 0.0011498512 -0.020292012 -0.015459813 -11.858124 0 848400 -11.858124 -11.858124 -0.0081508378 0.016670197 -0.035632348 -0.0054903618 -11.858124 0 848500 -11.858124 -11.858124 -0.00060828994 -0.00058319508 -0.00022658913 -0.0010150856 -11.858124 0 848600 -11.858124 -11.858124 -6.2168779e-05 -9.4440586e-05 -0.00022843405 0.0001363683 -11.858124 0 848700 -11.858124 -11.858124 2.0525316e-05 4.7210501e-05 2.0386439e-05 -6.0209902e-06 -11.858124 0 848800 -11.858124 -11.858124 -4.9247079e-06 -6.1627518e-06 -3.1200623e-06 -5.4913096e-06 -11.858124 0 848857 -11.858124 -11.858124 -1.5386495e-07 -2.0892659e-07 -1.027844e-07 -1.4988385e-07 -11.858124 0 Loop time of 2.69149 on 1 procs for 798 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 = -11.8577295677 -11.8581243992 -11.8581243992 Force two-norm initial, final = 0.0845537 1.32556e-10 Force max component initial, final = 0.0792046 9.41472e-11 Final line search alpha, max atom move = 1 9.41472e-11 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3615 | 2.3615 | 2.3615 | 0.0 | 87.74 Neigh | 0.030218 | 0.030218 | 0.030218 | 0.0 | 1.12 Comm | 0.09233 | 0.09233 | 0.09233 | 0.0 | 3.43 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.03 Other | | 0.2063 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 11 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 : 848857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848857 -11.863597 -11.863597 -65.563396 11.061658 -2.8870456 -204.8648 -11.863597 0 848900 -11.864118 -11.864118 0.85426332 3.2414225 17.127342 -17.805974 -11.864118 0 849000 -11.864142 -11.864142 -0.55412893 -1.6534523 0.13302299 -0.14195744 -11.864142 0 849100 -11.864142 -11.864142 -0.07343838 -0.029162632 -0.16826139 -0.022891117 -11.864142 0 849200 -11.864142 -11.864142 -0.029248137 -0.021025249 -0.038999998 -0.027719164 -11.864142 0 849300 -11.864142 -11.864142 0.0041088503 0.005268207 0.021324661 -0.014266317 -11.864142 0 849400 -11.864142 -11.864142 -0.0015435106 -0.0026610181 0.010170741 -0.012140255 -11.864142 0 849500 -11.864142 -11.864142 -0.0004136751 -0.00051478476 0.00017927811 -0.00090551866 -11.864142 0 849600 -11.864142 -11.864142 -0.00015819192 -0.00021416067 -0.00036376204 0.00010334696 -11.864142 0 849700 -11.864142 -11.864142 -4.1686522e-07 -9.3631199e-07 2.9405154e-07 -6.0833521e-07 -11.864142 0 849800 -11.864142 -11.864142 2.4644028e-07 3.4857635e-07 1.4477392e-07 2.4597055e-07 -11.864142 0 849821 -11.864142 -11.864142 -6.8545914e-09 -2.5368301e-08 -2.1217314e-08 2.6021842e-08 -11.864142 0 Loop time of 3.33027 on 1 procs for 964 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 = -11.8635966517 -11.8641423597 -11.8641423597 Force two-norm initial, final = 0.098538 2.11723e-11 Force max component initial, final = 0.092321 1.17267e-11 Final line search alpha, max atom move = 1 1.17267e-11 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7716 | 2.7716 | 2.7716 | 0.0 | 83.23 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 0.55 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 4.72 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.03 Other | | 0.3818 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 14 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 : 849821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849821 -11.870451 -11.870451 -74.725257 8.5745937 -1.9850922 -230.76527 -11.870451 0 849900 -11.871158 -11.871158 -14.236479 -10.112073 -5.7023472 -26.895016 -11.871158 0 850000 -11.871163 -11.871163 0.26831778 -0.50029518 1.0430114 0.26223716 -11.871163 0 850100 -11.871163 -11.871163 0.033445406 0.027303097 0.098780842 -0.025747721 -11.871163 0 850200 -11.871163 -11.871163 0.0095999599 0.016498971 -0.004268736 0.016569644 -11.871163 0 850300 -11.871163 -11.871163 1.1677151e-05 2.9804181e-05 2.3394283e-05 -1.8167012e-05 -11.871163 0 850400 -11.871163 -11.871163 2.1151086e-08 5.2604961e-09 3.0342051e-08 2.7850711e-08 -11.871163 0 850500 -11.871163 -11.871163 -7.1205999e-10 -8.7447384e-10 -4.7822449e-10 -7.8348164e-10 -11.871163 0 850600 -11.871163 -11.871163 -1.8427599e-10 -2.1716042e-10 -2.3781346e-10 -9.7854094e-11 -11.871163 0 850608 -11.871163 -11.871163 1.0076284e-10 -3.2426072e-10 -2.2363795e-10 8.501872e-10 -11.871163 0 Loop time of 2.71172 on 1 procs for 787 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 = -11.8704513917 -11.871163039 -11.871163039 Force two-norm initial, final = 0.11102 4.63917e-13 Force max component initial, final = 0.103945 3.82962e-13 Final line search alpha, max atom move = 1 3.82962e-13 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1881 | 2.1881 | 2.1881 | 0.0 | 80.69 Neigh | 0.0888 | 0.0888 | 0.0888 | 0.0 | 3.27 Comm | 0.097374 | 0.097374 | 0.097374 | 0.0 | 3.59 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.03 Other | | 0.3362 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 19 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 : 850608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850608 -11.878256 -11.878256 -82.69007 6.0243321 -1.159472 -252.93507 -11.878256 0 850700 -11.879117 -11.879117 4.9964344 -4.5425708 8.8103605 10.721514 -11.879117 0 850800 -11.879125 -11.879125 1.5318091 2.0661683 3.9331455 -1.4038864 -11.879125 0 850900 -11.879126 -11.879126 0.55597174 0.41034141 0.037410861 1.220163 -11.879126 0 851000 -11.879126 -11.879126 0.0063219915 0.021833383 0.013617452 -0.01648486 -11.879126 0 851100 -11.879126 -11.879126 2.5392019e-05 -0.00072212572 0.00093765841 -0.00013935663 -11.879126 0 851175 -11.879126 -11.879126 1.231972e-05 1.5968308e-05 1.153238e-05 9.4584717e-06 -11.879126 0 Loop time of 1.96132 on 1 procs for 567 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 = -11.8782558093 -11.8791256976 -11.8791256976 Force two-norm initial, final = 0.121749 1.00297e-08 Force max component initial, final = 0.113872 7.18422e-09 Final line search alpha, max atom move = 1 7.18422e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7061 | 1.7061 | 1.7061 | 0.0 | 86.99 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 1.39 Comm | 0.069695 | 0.069695 | 0.069695 | 0.0 | 3.55 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.1574 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 14 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 : 851175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851175 -11.886838 -11.886838 -87.859951 0.52286443 2.1071919 -266.20991 -11.886838 0 851200 -11.887727 -11.887727 13.457178 -1.5720032 26.245757 15.697779 -11.887727 0 851300 -11.887826 -11.887826 -0.11989063 -0.014197362 0.10007909 -0.44555362 -11.887826 0 851400 -11.887826 -11.887826 0.0039597124 -0.0092734603 0.0032932159 0.017859382 -11.887826 0 851500 -11.887826 -11.887826 4.9205797e-05 -0.00044128367 7.9862825e-06 0.00058091478 -11.887826 0 851600 -11.887826 -11.887826 -0.00011185371 -2.728689e-05 -0.00016888544 -0.00013938881 -11.887826 0 851700 -11.887826 -11.887826 -1.2806558e-05 -3.548363e-06 -2.156943e-05 -1.3301881e-05 -11.887826 0 851800 -11.887826 -11.887826 -1.3521322e-07 -6.2384209e-08 -2.1797124e-07 -1.2528419e-07 -11.887826 0 851807 -11.887826 -11.887826 1.1928379e-07 2.8776585e-07 -1.4302483e-07 2.1311035e-07 -11.887826 0 Loop time of 2.22343 on 1 procs for 632 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 = -11.8868376193 -11.8878263959 -11.8878263959 Force two-norm initial, final = 0.128329 1.73858e-10 Force max component initial, final = 0.119781 1.29391e-10 Final line search alpha, max atom move = 1 1.29391e-10 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 83.99 Neigh | 0.059361 | 0.059361 | 0.059361 | 0.0 | 2.67 Comm | 0.08713 | 0.08713 | 0.08713 | 0.0 | 3.92 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.03 Other | | 0.2084 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 20 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 : 851807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851807 -11.895811 -11.895811 -90.917048 -8.8083275 4.2378659 -268.18068 -11.895811 0 851900 -11.896825 -11.896825 1.5110444 -5.2971573 2.3792115 7.451079 -11.896825 0 852000 -11.896832 -11.896832 0.68002539 -0.0066425037 1.4097252 0.6369935 -11.896832 0 852100 -11.896832 -11.896832 0.46889711 0.59135285 0.60676839 0.20857009 -11.896832 0 852200 -11.896832 -11.896832 0.028640567 0.029646456 -0.016298814 0.072574059 -11.896832 0 852300 -11.896832 -11.896832 7.8706204e-05 -2.0186036e-05 0.0002997483 -4.3443657e-05 -11.896832 0 852400 -11.896832 -11.896832 4.5083894e-06 -7.508341e-05 -2.389216e-05 0.00011250074 -11.896832 0 852500 -11.896832 -11.896832 7.8726535e-07 1.2954006e-06 9.1960318e-07 1.4679227e-07 -11.896832 0 852600 -11.896832 -11.896832 2.8468469e-07 2.7684845e-07 2.8392154e-07 2.9328408e-07 -11.896832 0 852654 -11.896832 -11.896832 1.1296103e-09 2.7323541e-09 2.3095126e-09 -1.6530359e-09 -11.896832 0 Loop time of 2.83972 on 1 procs for 847 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8958105294 -11.896832067 -11.896832067 Force two-norm initial, final = 0.129521 2.98786e-12 Force max component initial, final = 0.120598 1.22787e-12 Final line search alpha, max atom move = 1 1.22787e-12 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3967 | 2.3967 | 2.3967 | 0.0 | 84.40 Neigh | 0.051772 | 0.051772 | 0.051772 | 0.0 | 1.82 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 3.99 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.2767 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 17 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 : 852654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852654 -11.904514 -11.904514 -87.543158 -20.661958 9.548383 -251.5159 -11.904514 0 852700 -11.905392 -11.905392 4.3875921 -9.7558541 1.133981 21.78465 -11.905392 0 852800 -11.905417 -11.905417 1.8759312 3.2073506 0.50200355 1.9184396 -11.905417 0 852900 -11.905419 -11.905419 0.75855193 1.6336718 1.2126355 -0.57065147 -11.905419 0 853000 -11.90542 -11.90542 0.38185948 0.40709954 0.37695559 0.3615233 -11.90542 0 853100 -11.90542 -11.90542 0.029178134 0.036618553 0.038783746 0.012132105 -11.90542 0 853200 -11.90542 -11.90542 0.0028605033 0.0026047045 0.0029216266 0.0030551789 -11.90542 0 853300 -11.90542 -11.90542 0.00033430307 0.00064118021 0.00070990479 -0.00034817578 -11.90542 0 853360 -11.90542 -11.90542 -2.6658729e-07 -5.1902295e-05 5.1313392e-05 -2.1085843e-07 -11.90542 0 Loop time of 2.41009 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9045144204 -11.9054201124 -11.9054201124 Force two-norm initial, final = 0.121967 7.86204e-08 Force max component initial, final = 0.11304 2.33123e-08 Final line search alpha, max atom move = 0.5 1.16561e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0321 | 2.0321 | 2.0321 | 0.0 | 84.32 Neigh | 0.01917 | 0.01917 | 0.01917 | 0.0 | 0.80 Comm | 0.098399 | 0.098399 | 0.098399 | 0.0 | 4.08 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.2593 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 11 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 : 853360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853360 -11.911947 -11.911947 -73.017686 -32.145317 19.621797 -206.52954 -11.911947 0 853400 -11.912531 -11.912531 -5.8896742 -9.6108126 -1.6107665 -6.4474436 -11.912531 0 853500 -11.912558 -11.912558 -2.8488215 -0.96343344 -3.3972886 -4.1857424 -11.912558 0 853600 -11.912559 -11.912559 0.76925823 1.0239721 -0.39193634 1.675739 -11.912559 0 853700 -11.912559 -11.912559 0.18186671 0.35705832 0.15938373 0.029158072 -11.912559 0 853800 -11.912559 -11.912559 -0.053863631 -0.038952552 -0.050448018 -0.072190323 -11.912559 0 853900 -11.912559 -11.912559 0.0012318853 -0.0014584698 -0.0019340513 0.0070881769 -11.912559 0 854000 -11.912559 -11.912559 1.4696144e-05 4.0853806e-05 4.5513779e-05 -4.2279153e-05 -11.912559 0 854100 -11.912559 -11.912559 8.3750618e-06 8.8167262e-06 4.2398285e-06 1.2068631e-05 -11.912559 0 854177 -11.912559 -11.912559 1.5842445e-06 -1.6552875e-06 5.1762217e-06 1.2317992e-06 -11.912559 0 Loop time of 2.80206 on 1 procs for 817 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 = -11.9119468633 -11.9125590531 -11.9125590531 Force two-norm initial, final = 0.101436 2.51203e-09 Force max component initial, final = 0.0927732 2.32408e-09 Final line search alpha, max atom move = 1 2.32408e-09 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3709 | 2.3709 | 2.3709 | 0.0 | 84.61 Neigh | 0.037433 | 0.037433 | 0.037433 | 0.0 | 1.34 Comm | 0.082749 | 0.082749 | 0.082749 | 0.0 | 2.95 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.3098 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 17 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 : 854177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854177 -11.916902 -11.916902 -48.372195 -43.100759 31.796814 -133.81264 -11.916902 0 854200 -11.917138 -11.917138 -24.489714 -33.509015 -25.473131 -14.486997 -11.917138 0 854300 -11.917156 -11.917156 0.25912225 0.20342643 0.33480496 0.23913537 -11.917156 0 854400 -11.917156 -11.917156 7.6911964e-05 0.00013223243 0.00036813156 -0.0002696281 -11.917156 0 854500 -11.917156 -11.917156 2.5881021e-06 1.0079543e-05 3.57029e-06 -5.8855262e-06 -11.917156 0 854532 -11.917156 -11.917156 3.5590846e-11 5.7658063e-08 -3.0244878e-08 -2.7306412e-08 -11.917156 0 Loop time of 1.15623 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.916901911 -11.9171562475 -11.9171562475 Force two-norm initial, final = 0.0692106 5.25007e-10 Force max component initial, final = 0.0600842 1.22218e-10 Final line search alpha, max atom move = 0.5 6.11089e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95312 | 0.95312 | 0.95312 | 0.0 | 82.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062072 | 0.062072 | 0.062072 | 0.0 | 5.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.03 Other | | 0.1405 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 854532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854532 -11.918567 -11.918567 -16.155764 -51.770605 44.967316 -41.664002 -11.918567 0 854600 -11.918594 -11.918594 0.032366979 0.50488419 -0.12111051 -0.28667275 -11.918594 0 854700 -11.918594 -11.918594 0.0370619 -0.07839879 0.12214182 0.067442665 -11.918594 0 854800 -11.918594 -11.918594 -0.02066447 -0.011255684 -0.034470008 -0.016267718 -11.918594 0 854900 -11.918594 -11.918594 -0.00042551001 5.892543e-06 -0.0014663982 0.00018397567 -11.918594 0 855000 -11.918594 -11.918594 -2.2721125e-05 -4.4339148e-05 3.5022224e-05 -5.884645e-05 -11.918594 0 855100 -11.918594 -11.918594 4.0104172e-07 2.0669786e-06 -7.897755e-07 -7.4077894e-08 -11.918594 0 855164 -11.918594 -11.918594 1.8235557e-07 1.2705564e-07 3.9344235e-08 3.8066684e-07 -11.918594 0 Loop time of 2.16032 on 1 procs for 632 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 = -11.9185671271 -11.9185943644 -11.9185943644 Force two-norm initial, final = 0.0368357 2.50631e-10 Force max component initial, final = 0.0232399 1.70884e-10 Final line search alpha, max atom move = 1 1.70884e-10 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9187 | 1.9187 | 1.9187 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061715 | 0.061715 | 0.061715 | 0.0 | 2.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.1789 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 855164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855164 -11.917048 -11.917048 15.605624 -54.875503 54.18723 47.505145 -11.917048 0 855200 -11.917083 -11.917083 0.024368548 0.034863351 0.40231233 -0.36407004 -11.917083 0 855300 -11.917084 -11.917084 0.47471113 0.7568013 1.0162859 -0.34895378 -11.917084 0 855400 -11.917084 -11.917084 0.051234016 -0.0026342295 0.020166663 0.13616961 -11.917084 0 855500 -11.917084 -11.917084 0.020444242 0.028166356 -0.009899893 0.043066261 -11.917084 0 855600 -11.917084 -11.917084 0.0063263258 0.01051234 0.0036582147 0.0048084226 -11.917084 0 855700 -11.917084 -11.917084 -0.0012806763 -0.0020132577 -0.0011361516 -0.00069261975 -11.917084 0 855800 -11.917084 -11.917084 0.0011750996 0.00091256856 0.0018902264 0.00072250384 -11.917084 0 855865 -11.917084 -11.917084 -7.9290677e-05 -8.6806052e-05 -8.6411774e-05 -6.4654204e-05 -11.917084 0 Loop time of 2.37755 on 1 procs for 701 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.917048393 -11.9170839864 -11.9170839864 Force two-norm initial, final = 0.0416489 6.59541e-08 Force max component initial, final = 0.0246316 3.89755e-08 Final line search alpha, max atom move = 1 3.89755e-08 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 4.49 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.2902 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 855865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855865 -11.913306 -11.913306 40.876073 -52.021628 57.627937 117.02191 -11.913306 0 855900 -11.913473 -11.913473 -4.6672696 -15.963248 -2.7013297 4.6627687 -11.913473 0 856000 -11.913481 -11.913481 -0.46299441 -0.93597445 0.22527708 -0.67828587 -11.913481 0 856100 -11.913481 -11.913481 0.081943899 0.14061659 0.11863062 -0.013415514 -11.913481 0 856200 -11.913481 -11.913481 -0.0071617146 0.0014065272 -0.010344207 -0.012547464 -11.913481 0 856251 -11.913481 -11.913481 -3.6858838e-05 -8.683598e-05 1.2516054e-05 -3.6256588e-05 -11.913481 0 Loop time of 1.3028 on 1 procs for 386 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9133064663 -11.9134811696 -11.9134811696 Force two-norm initial, final = 0.0666335 1.53291e-07 Force max component initial, final = 0.0525309 3.89966e-08 Final line search alpha, max atom move = 0.5 1.94983e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07319 | 0.07319 | 0.07319 | 0.0 | 5.62 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.03 Other | | 0.1565 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856251 -11.90855 -11.90855 54.931342 -46.032546 55.351246 155.47532 -11.90855 0 856300 -11.908831 -11.908831 -6.2947831 9.6821757 -12.469299 -16.097226 -11.908831 0 856400 -11.908839 -11.908839 0.52915057 0.40967843 0.68125794 0.49651534 -11.908839 0 856500 -11.908839 -11.908839 0.00034977708 0.00039424702 0.00015400054 0.00050108368 -11.908839 0 856546 -11.908839 -11.908839 -1.6751839e-06 -4.3254807e-05 6.5262853e-05 -2.7033597e-05 -11.908839 0 Loop time of 1.00451 on 1 procs for 295 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9085500797 -11.9088389314 -11.9088389314 Force two-norm initial, final = 0.0819171 5.33913e-08 Force max component initial, final = 0.0698062 2.93065e-08 Final line search alpha, max atom move = 0.5 1.46532e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8793 | 0.8793 | 0.8793 | 0.0 | 87.54 Neigh | 0.0056691 | 0.0056691 | 0.0056691 | 0.0 | 0.56 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 4.34 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.03 Other | | 0.07548 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 4 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 : 856546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856546 -11.903699 -11.903699 57.681439 -39.363775 49.973931 162.43416 -11.903699 0 856600 -11.904008 -11.904008 -7.9406321 -2.0256663 -13.180168 -8.6160625 -11.904008 0 856700 -11.904012 -11.904012 -0.14896176 -0.16749768 -0.41102376 0.13163616 -11.904012 0 856800 -11.904012 -11.904012 0.029108153 0.028422344 -0.12737788 0.18628 -11.904012 0 856900 -11.904012 -11.904012 -0.00044255715 0.0074981305 -0.0081623457 -0.00066345624 -11.904012 0 857000 -11.904012 -11.904012 -0.04082674 -0.020749195 -0.06088913 -0.040841896 -11.904012 0 857100 -11.904012 -11.904012 0.0083881594 0.0035006935 0.0057429001 0.015920885 -11.904012 0 857200 -11.904012 -11.904012 -0.0010347699 -0.0026032505 0.00081042084 -0.00131148 -11.904012 0 857252 -11.904012 -11.904012 1.9148837e-06 -0.00010538109 -1.4565098e-05 0.00012569084 -11.904012 0 Loop time of 2.43001 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9036985914 -11.9040120121 -11.9040120121 Force two-norm initial, final = 0.0836861 2.93516e-07 Force max component initial, final = 0.07295 5.73544e-08 Final line search alpha, max atom move = 0.5 2.86772e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0642 | 2.0642 | 2.0642 | 0.0 | 84.95 Neigh | 0.043 | 0.043 | 0.043 | 0.0 | 1.77 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 4.59 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.03 Other | | 0.2101 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 8 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 : 857252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857252 -11.899301 -11.899301 53.076586 -32.629859 41.960541 149.89908 -11.899301 0 857300 -11.899558 -11.899558 1.4879086 1.4670075 1.2179767 1.7787415 -11.899558 0 857400 -11.899566 -11.899566 -0.013623099 -0.089577545 0.043396422 0.0053118256 -11.899566 0 857500 -11.899566 -11.899566 0.0018008053 -0.011982143 -0.010380171 0.02776473 -11.899566 0 857600 -11.899566 -11.899566 7.0572296e-05 0.0015672095 -0.0011191498 -0.00023634276 -11.899566 0 857700 -11.899566 -11.899566 -8.4337896e-06 2.6877948e-06 -7.6328547e-06 -2.0356309e-05 -11.899566 0 857800 -11.899566 -11.899566 2.7170965e-09 -3.86736e-08 7.8053857e-08 -3.1228968e-08 -11.899566 0 857900 -11.899566 -11.899566 7.2926222e-12 -3.5148518e-11 -2.5847538e-10 3.1550176e-10 -11.899566 0 857950 -11.899566 -11.899566 -5.510004e-11 -3.9490904e-10 -2.2347779e-11 2.519567e-10 -11.899566 0 Loop time of 2.01346 on 1 procs for 698 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8993009431 -11.8995663013 -11.8995663013 Force two-norm initial, final = 0.0764019 3.14504e-13 Force max component initial, final = 0.0673399 1.77472e-13 Final line search alpha, max atom move = 1 1.77472e-13 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7238 | 1.7238 | 1.7238 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062067 | 0.062067 | 0.062067 | 0.0 | 3.08 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.2265 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857950 -11.895639 -11.895639 44.477191 -25.853583 32.990861 126.29429 -11.895639 0 858000 -11.895825 -11.895825 -7.2325319 -17.739231 0.69657483 -4.6549397 -11.895825 0 858100 -11.895828 -11.895828 0.049598439 -0.45665466 -0.25397156 0.85942154 -11.895828 0 858200 -11.895828 -11.895828 -0.030660046 -0.020416794 -0.036175698 -0.035387645 -11.895828 0 858300 -11.895828 -11.895828 0.012708714 0.033125321 0.025601036 -0.020600215 -11.895828 0 858400 -11.895828 -11.895828 0.016956945 0.023356695 0.011634666 0.015879475 -11.895828 0 858500 -11.895828 -11.895828 0.00093209515 0.00084929147 0.0010199964 0.00092699754 -11.895828 0 858600 -11.895828 -11.895828 0.0003388183 0.00028091558 0.00037561432 0.000359925 -11.895828 0 858700 -11.895828 -11.895828 -5.2950869e-07 -6.0873836e-07 -9.8766999e-07 7.8822888e-09 -11.895828 0 858800 -11.895828 -11.895828 -3.81271e-07 -2.8905968e-07 -2.0014146e-07 -6.5461186e-07 -11.895828 0 858849 -11.895828 -11.895828 1.1701547e-09 8.4485442e-11 1.1912788e-09 2.2346998e-09 -11.895828 0 Loop time of 2.91071 on 1 procs for 899 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8956394336 -11.8958279775 -11.8958279775 Force two-norm initial, final = 0.0639331 1.22577e-12 Force max component initial, final = 0.056751 1.00415e-12 Final line search alpha, max atom move = 1 1.00415e-12 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5513 | 2.5513 | 2.5513 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072583 | 0.072583 | 0.072583 | 0.0 | 2.49 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.03 Other | | 0.2856 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858849 -11.892875 -11.892875 34.627783 -17.381956 24.642067 96.623238 -11.892875 0 858900 -11.892983 -11.892983 -5.1613169 -10.971283 -3.928832 -0.58383546 -11.892983 0 859000 -11.892985 -11.892985 -0.21552842 -0.801406 0.02589659 0.12892416 -11.892985 0 859100 -11.892986 -11.892986 -0.14406568 -0.013625854 -0.34354331 -0.075027874 -11.892986 0 859200 -11.892986 -11.892986 -0.017577018 -0.021664425 -0.012619211 -0.018447418 -11.892986 0 859238 -11.892986 -11.892986 2.8791123e-05 0.00037411694 -0.00032610021 3.835664e-05 -11.892986 0 Loop time of 1.33276 on 1 procs for 389 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.89287534 -11.8929855788 -11.8929855788 Force two-norm initial, final = 0.0486157 5.51698e-07 Force max component initial, final = 0.0434283 1.68188e-07 Final line search alpha, max atom move = 0.5 8.40942e-08 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 79.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073683 | 0.073683 | 0.073683 | 0.0 | 5.53 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.03 Other | | 0.1977 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 859238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859238 -11.891074 -11.891074 21.397478 -13.317409 15.026058 62.483784 -11.891074 0 859300 -11.89112 -11.89112 0.44838597 -0.41076887 1.2069377 0.54898909 -11.89112 0 859400 -11.891121 -11.891121 -0.0029666938 -0.023565397 0.029683768 -0.015018452 -11.891121 0 859500 -11.891121 -11.891121 -4.9563641e-06 2.6192463e-05 -5.7932151e-05 1.6870596e-05 -11.891121 0 859593 -11.891121 -11.891121 -1.5530625e-09 8.7671207e-09 -2.0175231e-08 6.7489227e-09 -11.891121 0 Loop time of 1.22392 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8910737429 -11.8911208156 -11.8911208156 Force two-norm initial, final = 0.0315297 9.67163e-11 Force max component initial, final = 0.0280892 1.77418e-11 Final line search alpha, max atom move = 0.5 8.87091e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023712 | 0.023712 | 0.023712 | 0.0 | 1.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.04 Other | | 0.08431 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 859593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859593 -11.890269 -11.890269 10.170712 -4.9935104 6.8489562 28.65669 -11.890269 0 859600 -11.890276 -11.890276 -1.1090394 -0.3385327 -4.7544921 1.7659067 -11.890276 0 859700 -11.890279 -11.890279 0.13118395 0.14026044 0.2133844 0.039907025 -11.890279 0 859800 -11.890279 -11.890279 0.0016006782 -0.0076423741 -0.10113013 0.11357453 -11.890279 0 859900 -11.890279 -11.890279 -0.012814181 -0.011100106 -0.0021258724 -0.025216565 -11.890279 0 860000 -11.890279 -11.890279 0.00048724525 0.00054520515 0.00036435218 0.00055217841 -11.890279 0 860100 -11.890279 -11.890279 5.9628092e-06 5.8395397e-06 7.0756524e-06 4.9732357e-06 -11.890279 0 860200 -11.890279 -11.890279 7.6881006e-08 8.63164e-08 1.28422e-07 1.5904617e-08 -11.890279 0 860296 -11.890279 -11.890279 -9.7220125e-11 7.9930459e-13 -4.6917052e-10 1.7671084e-10 -11.890279 0 Loop time of 2.38247 on 1 procs for 703 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8902686277 -11.8902785597 -11.8902785597 Force two-norm initial, final = 0.0143521 3.07758e-13 Force max component initial, final = 0.0128839 2.10948e-13 Final line search alpha, max atom move = 1 2.10948e-13 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0719 | 2.0719 | 2.0719 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090131 | 0.090131 | 0.090131 | 0.0 | 3.78 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.04 Other | | 0.2193 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860296 -11.890461 -11.890461 -2.0204876 1.0750001 -1.3302796 -5.8061834 -11.890461 0 860300 -11.890462 -11.890462 -1.6771533 -1.6278598 -0.66845506 -2.7351451 -11.890462 0 860400 -11.890462 -11.890462 0.005922982 0.020975886 -0.0063052157 0.0030982755 -11.890462 0 860500 -11.890462 -11.890462 -9.4838442e-06 -2.1277896e-05 -4.9541088e-05 4.2367451e-05 -11.890462 0 860600 -11.890462 -11.890462 5.1932078e-08 9.1901181e-09 1.1976693e-07 2.6839183e-08 -11.890462 0 860673 -11.890462 -11.890462 -3.6260651e-10 -5.148092e-09 -1.2763874e-09 5.3366598e-09 -11.890462 0 Loop time of 1.28157 on 1 procs for 377 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8904614352 -11.890461838 -11.890461838 Force two-norm initial, final = 0.00289908 3.81023e-12 Force max component initial, final = 0.00261058 2.39948e-12 Final line search alpha, max atom move = 1 2.39948e-12 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 3.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.1375 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 860673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860673 -11.891658 -11.891658 -13.698638 7.5140593 -8.8946845 -39.71529 -11.891658 0 860700 -11.891676 -11.891676 -0.70940278 0.79539501 -1.6174142 -1.3061891 -11.891676 0 860800 -11.891677 -11.891677 -0.06186684 -0.0069980143 -0.19214173 0.013539229 -11.891677 0 860900 -11.891677 -11.891677 -0.017716801 -0.036906242 -0.036512372 0.020268209 -11.891677 0 861000 -11.891677 -11.891677 -0.00040856531 -0.0014252809 -7.0884484e-05 0.00027046948 -11.891677 0 861100 -11.891677 -11.891677 9.1009525e-05 0.00016368103 2.0247161e-05 8.9100386e-05 -11.891677 0 861200 -11.891677 -11.891677 7.9935045e-08 1.3174288e-07 3.0643098e-08 7.7419153e-08 -11.891677 0 861275 -11.891677 -11.891677 -2.4987287e-09 -5.8963798e-09 5.7012517e-10 -2.1699317e-09 -11.891677 0 Loop time of 2.00991 on 1 procs for 602 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 = -11.891657877 -11.8916770844 -11.8916770844 Force two-norm initial, final = 0.0198335 3.72011e-12 Force max component initial, final = 0.0178566 2.65086e-12 Final line search alpha, max atom move = 1 2.65086e-12 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6436 | 1.6436 | 1.6436 | 0.0 | 81.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 6.78 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.2292 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861275 -11.893844 -11.893844 -24.58247 14.185693 -17.323026 -70.610076 -11.893844 0 861300 -11.893901 -11.893901 7.6684669 7.1526199 4.1637028 11.689078 -11.893901 0 861400 -11.893908 -11.893908 0.28826966 -1.188405 0.95342795 1.099786 -11.893908 0 861500 -11.893908 -11.893908 -0.17511884 -0.47617355 -0.06092212 0.01173914 -11.893908 0 861600 -11.893908 -11.893908 -0.11713038 -0.20181514 0.02696418 -0.17654018 -11.893908 0 861700 -11.893908 -11.893908 0.0016625043 0.0031254129 0.0032131869 -0.001351087 -11.893908 0 861800 -11.893908 -11.893908 0.00014794543 0.00010202268 0.00019462011 0.00014719349 -11.893908 0 861900 -11.893908 -11.893908 -1.0989067e-07 -3.444617e-07 -2.2711323e-07 2.4190293e-07 -11.893908 0 862000 -11.893908 -11.893908 2.2456418e-09 2.9747561e-10 3.942593e-09 2.4968568e-09 -11.893908 0 862100 -11.893908 -11.893908 -3.3208999e-11 6.0872581e-10 -6.3523904e-11 -6.4482891e-10 -11.893908 0 862146 -11.893908 -11.893908 5.5121709e-10 5.802972e-10 5.8922627e-10 4.841278e-10 -11.893908 0 Loop time of 2.95464 on 1 procs for 871 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8938443535 -11.8939078222 -11.8939078222 Force two-norm initial, final = 0.0355487 4.70925e-13 Force max component initial, final = 0.031745 2.64872e-13 Final line search alpha, max atom move = 1 2.64872e-13 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4894 | 2.4894 | 2.4894 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 4.25 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.3382 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862146 -11.896965 -11.896965 -34.882911 19.354847 -24.751227 -99.252352 -11.896965 0 862200 -11.897089 -11.897089 0.90359338 1.3590302 5.2863221 -3.9345722 -11.897089 0 862300 -11.897093 -11.897093 0.71718787 0.76405422 0.77246077 0.61504864 -11.897093 0 862400 -11.897093 -11.897093 -0.013193732 -0.018168331 -0.020933811 -0.00047905297 -11.897093 0 862500 -11.897093 -11.897093 -2.9700525e-06 -8.2289885e-05 -1.4310248e-05 8.7689975e-05 -11.897093 0 862600 -11.897093 -11.897093 4.3777361e-05 3.1612178e-05 3.931295e-05 6.0406953e-05 -11.897093 0 862700 -11.897093 -11.897093 8.3709508e-07 1.6586141e-06 -6.3589548e-07 1.4885667e-06 -11.897093 0 862800 -11.897093 -11.897093 -2.5302701e-10 -4.3455188e-10 -2.3819659e-10 -8.6332556e-11 -11.897093 0 862843 -11.897093 -11.897093 -2.8046855e-10 -4.0274708e-10 5.7654507e-10 -1.0152037e-09 -11.897093 0 Loop time of 2.37988 on 1 procs for 697 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 = -11.8969650948 -11.8970932176 -11.8970932176 Force two-norm initial, final = 0.0499853 5.7364e-13 Force max component initial, final = 0.0446157 4.56363e-13 Final line search alpha, max atom move = 1 4.56363e-13 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0075 | 2.0075 | 2.0075 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 5.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.04 Other | | 0.2366 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862843 -11.900915 -11.900915 -43.367081 25.423539 -32.288874 -123.23591 -11.900915 0 862900 -11.901113 -11.901113 0.4064465 1.8147719 -0.77859824 0.18316578 -11.901113 0 863000 -11.901117 -11.901117 -0.021803473 -0.18115041 0.66601951 -0.55027952 -11.901117 0 863100 -11.901117 -11.901117 -0.12627328 -0.34988599 -0.10976112 0.080827292 -11.901117 0 863200 -11.901117 -11.901117 -0.00046272404 -0.0025806497 0.0089967233 -0.0078042458 -11.901117 0 863300 -11.901117 -11.901117 -0.00053948318 -0.00041909873 -0.0010556782 -0.00014367257 -11.901117 0 863340 -11.901117 -11.901117 -0.00032698077 -0.00077504709 5.2197456e-05 -0.00025809268 -11.901117 0 Loop time of 1.7097 on 1 procs for 497 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 = -11.9009149376 -11.9011173718 -11.9011173718 Force two-norm initial, final = 0.0623708 3.76252e-07 Force max component initial, final = 0.0553858 3.48215e-07 Final line search alpha, max atom move = 1 3.48215e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4729 | 1.4729 | 1.4729 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059233 | 0.059233 | 0.059233 | 0.0 | 3.46 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.03 Other | | 0.1769 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863340 -11.905499 -11.905499 -49.492907 31.028787 -39.632784 -139.87472 -11.905499 0 863400 -11.905763 -11.905763 -1.7416924 -11.427112 -6.2568676 12.458902 -11.905763 0 863500 -11.905766 -11.905766 0.093990214 -0.72407731 0.03865323 0.96739472 -11.905766 0 863600 -11.905766 -11.905766 0.0028347237 -0.0010630727 0.024545571 -0.014978328 -11.905766 0 863695 -11.905766 -11.905766 -6.9334149e-06 0.001616945 -0.00034882876 -0.0012889165 -11.905766 0 Loop time of 1.18352 on 1 procs for 355 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9054992621 -11.905765888 -11.905765888 Force two-norm initial, final = 0.0713471 1.90302e-06 Force max component initial, final = 0.0628481 7.26237e-07 Final line search alpha, max atom move = 0.5 3.63118e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98377 | 0.98377 | 0.98377 | 0.0 | 83.12 Neigh | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.17 Comm | 0.045461 | 0.045461 | 0.045461 | 0.0 | 3.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.03 Other | | 0.1518 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 863695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863695 -11.910345 -11.910345 -50.939484 37.766653 -46.025138 -144.55997 -11.910345 0 863700 -11.910537 -11.910537 -43.159706 -3.305297 -67.43407 -58.739751 -11.910537 0 863800 -11.910634 -11.910634 -0.31793281 -1.9208425 1.1234895 -0.15644549 -11.910634 0 863900 -11.910634 -11.910634 -0.050911287 -0.063588071 -0.16147953 0.072333739 -11.910634 0 864000 -11.910634 -11.910634 -0.0059171432 -0.035865506 0.015793966 0.0023201099 -11.910634 0 864050 -11.910634 -11.910634 -7.7920638e-06 -1.8635501e-05 7.4450891e-05 -7.9191581e-05 -11.910634 0 Loop time of 1.11991 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9103450526 -11.9106340424 -11.9106340424 Force two-norm initial, final = 0.0749298 7.63491e-07 Force max component initial, final = 0.064935 1.91464e-07 Final line search alpha, max atom move = 0.5 9.57318e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88498 | 0.88498 | 0.88498 | 0.0 | 79.02 Neigh | 0.0087004 | 0.0087004 | 0.0087004 | 0.0 | 0.78 Comm | 0.046827 | 0.046827 | 0.046827 | 0.0 | 4.18 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Other | | 0.1789 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 8 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 : 864050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864050 -11.914813 -11.914813 -46.777174 43.459687 -50.944045 -132.84716 -11.914813 0 864100 -11.915049 -11.915049 -3.4812608 -7.3639592 15.303913 -18.383736 -11.915049 0 864200 -11.915055 -11.915055 0.26814119 0.23022835 0.70166158 -0.12746637 -11.915055 0 864300 -11.915055 -11.915055 0.058098814 -0.0011138995 0.38386137 -0.20845103 -11.915055 0 864400 -11.915055 -11.915055 -0.026975114 0.015501994 0.021206561 -0.1176339 -11.915055 0 864500 -11.915055 -11.915055 -0.0029597019 -0.0036051541 0.00032081237 -0.005594764 -11.915055 0 864600 -11.915055 -11.915055 -7.7175313e-06 0.00012354126 -0.000160515 1.3821149e-05 -11.915055 0 864700 -11.915055 -11.915055 -2.6328994e-08 2.6034648e-07 -3.6473396e-07 2.54005e-08 -11.915055 0 864756 -11.915055 -11.915055 4.7838445e-10 -7.2599038e-09 1.7340155e-08 -8.6450981e-09 -11.915055 0 Loop time of 2.19874 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9148128817 -11.9150551835 -11.9150551835 Force two-norm initial, final = 0.0709408 1.67389e-10 Force max component initial, final = 0.059657 4.69776e-11 Final line search alpha, max atom move = 0.5 2.34888e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9091 | 1.9091 | 1.9091 | 0.0 | 86.83 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 1.42 Comm | 0.041813 | 0.041813 | 0.041813 | 0.0 | 1.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.2157 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 8 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 : 864756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864756 -11.917969 -11.917969 -31.476917 49.236693 -52.749845 -90.917598 -11.917969 0 864800 -11.918085 -11.918085 -0.73686752 -1.1299745 -1.066993 -0.013635067 -11.918085 0 864900 -11.918087 -11.918087 -0.041139941 -0.13550569 0.13184047 -0.1197546 -11.918087 0 865000 -11.918087 -11.918087 -0.021837645 0.018099771 -0.051102309 -0.032510397 -11.918087 0 865100 -11.918087 -11.918087 -0.025111697 -0.065569998 -0.0038431929 -0.0059218996 -11.918087 0 865200 -11.918087 -11.918087 -0.0012110495 -0.0058594529 -0.0032853673 0.0055116718 -11.918087 0 865300 -11.918087 -11.918087 -0.00020882561 -0.000146675 -0.00032314674 -0.00015665509 -11.918087 0 865400 -11.918087 -11.918087 -4.6364755e-07 1.4870275e-07 1.8167775e-07 -1.7213231e-06 -11.918087 0 865433 -11.918087 -11.918087 -1.846273e-07 -1.1157952e-07 1.7825202e-08 -4.6012757e-07 -11.918087 0 Loop time of 1.95789 on 1 procs for 677 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9179688231 -11.9180874895 -11.9180874895 Force two-norm initial, final = 0.0547237 3.36279e-10 Force max component initial, final = 0.0408177 2.06587e-10 Final line search alpha, max atom move = 1 2.06587e-10 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6672 | 1.6672 | 1.6672 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065407 | 0.065407 | 0.065407 | 0.0 | 3.34 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.04 Other | | 0.2243 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 865433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865433 -11.918676 -11.918676 -4.9312339 53.074343 -50.150387 -17.717657 -11.918676 0 865500 -11.918686 -11.918686 -0.098080183 -0.11934761 -0.03420138 -0.14069156 -11.918686 0 865600 -11.918686 -11.918686 -0.09662465 -0.18452057 0.056152534 -0.16150591 -11.918686 0 865700 -11.918686 -11.918686 -0.0016627079 -0.0025546756 -0.0030276707 0.00059422272 -11.918686 0 865800 -11.918686 -11.918686 -6.5844936e-06 -7.3284432e-05 -0.00011616228 0.00016969324 -11.918686 0 865900 -11.918686 -11.918686 1.8003289e-05 1.6718527e-05 7.6988446e-06 2.9592495e-05 -11.918686 0 866000 -11.918686 -11.918686 7.4261355e-08 1.4284868e-07 3.7808701e-08 4.2126682e-08 -11.918686 0 866100 -11.918686 -11.918686 -8.1810773e-10 -2.4618226e-09 -3.6132748e-10 3.688269e-10 -11.918686 0 Loop time of 2.25893 on 1 procs for 667 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9186764172 -11.9186860083 -11.9186860083 Force two-norm initial, final = 0.0339239 1.19723e-12 Force max component initial, final = 0.023824 1.10481e-12 Final line search alpha, max atom move = 1 1.10481e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.892 | 1.892 | 1.892 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 4.61 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.11 Other | | 0.2601 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866100 -11.916072 -11.916072 29.09025 52.233842 -42.893226 77.930135 -11.916072 0 866200 -11.916152 -11.916152 0.068968484 0.045767883 0.067071585 0.094065984 -11.916152 0 866300 -11.916152 -11.916152 -0.00027482224 -0.00012698585 5.0800812e-05 -0.00074828169 -11.916152 0 866400 -11.916152 -11.916152 -2.2411936e-05 -9.6259652e-05 1.6508712e-05 1.2515131e-05 -11.916152 0 866455 -11.916152 -11.916152 -1.3327258e-08 6.3890122e-08 -1.1126772e-07 7.3958246e-09 -11.916152 0 Loop time of 1.06364 on 1 procs for 355 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9160716157 -11.9161519665 -11.9161519665 Force two-norm initial, final = 0.0484921 1.2194e-09 Force max component initial, final = 0.0349804 2.5723e-10 Final line search alpha, max atom move = 0.5 1.28615e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88766 | 0.88766 | 0.88766 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034129 | 0.034129 | 0.034129 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.04 Other | | 0.1414 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866455 -11.910166 -11.910166 65.722308 45.944064 -31.766782 182.98964 -11.910166 0 866500 -11.91056 -11.91056 0.81135209 7.4150053 14.694295 -19.675244 -11.91056 0 866600 -11.91057 -11.91057 0.099407132 0.77109715 -0.6576592 0.18478345 -11.91057 0 866700 -11.91057 -11.91057 -0.14169546 -0.025249212 -0.29069125 -0.10914592 -11.91057 0 866800 -11.91057 -11.91057 -0.0020950088 -0.0034310995 -0.0006170743 -0.0022368527 -11.91057 0 866840 -11.91057 -11.91057 1.0163705e-05 2.2768411e-05 3.3822321e-06 4.3404725e-06 -11.91057 0 Loop time of 0.705674 on 1 procs for 385 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9101658255 -11.9105703151 -11.9105703151 Force two-norm initial, final = 0.0922593 1.25785e-07 Force max component initial, final = 0.0821497 2.38457e-08 Final line search alpha, max atom move = 0.5 1.19229e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59045 | 0.59045 | 0.59045 | 0.0 | 83.67 Neigh | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.29 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 3.21 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.08999 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 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 : 866840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866840 -11.90196 -11.90196 95.48001 35.727198 -19.683808 270.39664 -11.90196 0 866900 -11.902775 -11.902775 1.1973206 -12.441064 12.826379 3.2066469 -11.902775 0 867000 -11.902788 -11.902788 0.30554712 -1.0295692 2.2354137 -0.28920307 -11.902788 0 867100 -11.902789 -11.902789 -0.055495626 0.41132713 -0.56574771 -0.012066298 -11.902789 0 867200 -11.902789 -11.902789 -0.0035696884 -0.0082569609 -0.0026715249 0.00021942057 -11.902789 0 867300 -11.902789 -11.902789 -0.00089806433 0.0004432805 -0.0010116948 -0.0021257787 -11.902789 0 867400 -11.902789 -11.902789 -0.00039686018 -0.0011854946 -0.00037838268 0.00037329674 -11.902789 0 867456 -11.902789 -11.902789 3.1668266e-05 -4.5564161e-07 2.8986014e-05 6.6474426e-05 -11.902789 0 Loop time of 1.07548 on 1 procs for 616 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 = -11.9019597661 -11.9027886922 -11.9027886922 Force two-norm initial, final = 0.132272 5.21728e-08 Force max component initial, final = 0.121427 2.98488e-08 Final line search alpha, max atom move = 1 2.98488e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90481 | 0.90481 | 0.90481 | 0.0 | 84.13 Neigh | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 0.66 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 3.40 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.1262 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 6 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 : 867456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867456 -11.892809 -11.892809 110.43263 20.584718 -10.346656 321.05984 -11.892809 0 867500 -11.893899 -11.893899 -3.3869465 -22.087941 -13.647129 25.57423 -11.893899 0 867600 -11.893928 -11.893928 -0.22160832 -0.21505656 -0.16300426 -0.28676415 -11.893928 0 867700 -11.893928 -11.893928 -0.0050226791 -0.0092598171 -0.010613934 0.0048057136 -11.893928 0 867800 -11.893928 -11.893928 -1.8529638e-05 0.00055533863 -0.00033976445 -0.00027116309 -11.893928 0 867900 -11.893928 -11.893928 -4.9873237e-05 -5.9645056e-05 -5.115155e-05 -3.8823103e-05 -11.893928 0 868000 -11.893928 -11.893928 -9.1665549e-07 -9.2062845e-08 -1.1060578e-06 -1.5518458e-06 -11.893928 0 868077 -11.893928 -11.893928 -1.2142916e-07 3.4156418e-07 -1.1451779e-07 -5.9133388e-07 -11.893928 0 Loop time of 1.15771 on 1 procs for 621 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8928093047 -11.8939284071 -11.8939284071 Force two-norm initial, final = 0.15572 3.1239e-10 Force max component initial, final = 0.144244 2.65648e-10 Final line search alpha, max atom move = 1 2.65648e-10 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98827 | 0.98827 | 0.98827 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053706 | 0.053706 | 0.053706 | 0.0 | 4.64 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.1149 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 868077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868077 -11.88373 -11.88373 113.81064 7.1436301 -3.72262 338.0109 -11.88373 0 868100 -11.884832 -11.884832 1.3367792 -14.676665 16.005086 2.6819166 -11.884832 0 868200 -11.884931 -11.884931 -0.30375594 -0.50309562 0.12068684 -0.52885904 -11.884931 0 868300 -11.884931 -11.884931 -0.0044320626 -0.080324487 0.0089969446 0.058031354 -11.884931 0 868400 -11.884932 -11.884932 -0.19336517 -0.37676205 -0.24513812 0.041804663 -11.884932 0 868500 -11.884932 -11.884932 -0.0032556399 -0.005334258 -0.0011912436 -0.0032414181 -11.884932 0 868600 -11.884932 -11.884932 1.5638132e-05 -4.344605e-07 6.9668193e-05 -2.2319337e-05 -11.884932 0 868645 -11.884932 -11.884932 -2.5287341e-07 -2.105104e-06 5.4772026e-06 -4.1307189e-06 -11.884932 0 Loop time of 1.01468 on 1 procs for 568 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8837296616 -11.8849315157 -11.8849315157 Force two-norm initial, final = 0.163352 3.29726e-09 Force max component initial, final = 0.151942 2.4634e-09 Final line search alpha, max atom move = 1 2.4634e-09 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82619 | 0.82619 | 0.82619 | 0.0 | 81.42 Neigh | 0.013563 | 0.013563 | 0.013563 | 0.0 | 1.34 Comm | 0.034406 | 0.034406 | 0.034406 | 0.0 | 3.39 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.1398 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 11 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 : 868645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868645 -11.875309 -11.875309 108.31194 -2.7564112 -0.9263549 328.61857 -11.875309 0 868700 -11.876412 -11.876412 -3.1437941 -1.9771387 -5.6647682 -1.7894755 -11.876412 0 868800 -11.876428 -11.876428 -1.2719226 -1.236955 -1.5587709 -1.0200418 -11.876428 0 868900 -11.876428 -11.876428 0.013256801 0.026955449 -0.0080838309 0.020898784 -11.876428 0 869000 -11.876428 -11.876428 0.016004059 0.016110039 0.016366691 0.015535447 -11.876428 0 869100 -11.876428 -11.876428 3.0122585e-05 -2.1741305e-05 0.00012226356 -1.0154505e-05 -11.876428 0 869200 -11.876428 -11.876428 3.3019374e-05 3.5681405e-05 9.0170787e-05 -2.6794071e-05 -11.876428 0 869300 -11.876428 -11.876428 8.6688176e-07 5.1019544e-07 9.3492258e-07 1.1555273e-06 -11.876428 0 869334 -11.876428 -11.876428 2.2538036e-06 -5.3834076e-07 2.2743446e-06 5.0254069e-06 -11.876428 0 Loop time of 1.48512 on 1 procs for 689 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8753093793 -11.8764275787 -11.8764275787 Force two-norm initial, final = 0.158542 2.55154e-09 Force max component initial, final = 0.147805 2.2602e-09 Final line search alpha, max atom move = 1 2.2602e-09 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 84.51 Neigh | 0.0030668 | 0.0030668 | 0.0030668 | 0.0 | 0.21 Comm | 0.067319 | 0.067319 | 0.067319 | 0.0 | 4.53 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.05 Other | | 0.1587 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 869334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869334 -11.867799 -11.867799 98.973657 -8.9889564 2.3406475 303.56928 -11.867799 0 869400 -11.868736 -11.868736 15.992628 32.364678 22.986738 -7.3735308 -11.868736 0 869500 -11.868746 -11.868746 -0.34350741 -0.061972342 -0.4296496 -0.53890028 -11.868746 0 869600 -11.868746 -11.868746 0.052394712 0.11896609 -0.070840032 0.10905808 -11.868746 0 869700 -11.868746 -11.868746 0.036712426 0.014493007 -0.0013460976 0.096990369 -11.868746 0 869800 -11.868746 -11.868746 0.0010773667 0.0028663188 -0.0004589573 0.00082473877 -11.868746 0 869900 -11.868746 -11.868746 2.7016732e-05 2.3303317e-05 8.0574535e-07 5.6941133e-05 -11.868746 0 870000 -11.868746 -11.868746 2.7082332e-06 7.6968148e-06 4.5764449e-07 -2.9759722e-08 -11.868746 0 870100 -11.868746 -11.868746 2.9071565e-08 -4.1051269e-09 1.5856427e-08 7.5463396e-08 -11.868746 0 870188 -11.868746 -11.868746 2.9042686e-08 -1.1385418e-07 1.5986615e-07 4.1116093e-08 -11.868746 0 Loop time of 3.2476 on 1 procs for 854 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8677989796 -11.8687457591 -11.8687457591 Force two-norm initial, final = 0.146288 9.40797e-11 Force max component initial, final = 0.136617 7.19806e-11 Final line search alpha, max atom move = 1 7.19806e-11 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6513 | 2.6513 | 2.6513 | 0.0 | 81.64 Neigh | 0.0091763 | 0.0091763 | 0.0091763 | 0.0 | 0.28 Comm | 0.16003 | 0.16003 | 0.16003 | 0.0 | 4.93 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.03 Other | | 0.4257 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 6 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 : 870188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870188 -11.870504 -11.870504 -20.542324 -4.7078962 6.6336146 -63.55269 -11.870504 0 870200 -11.870544 -11.870544 -2.654185 -0.90196614 -0.96866516 -6.0919238 -11.870544 0 870300 -11.870553 -11.870553 0.25144916 -0.309297 -0.28864721 1.3522917 -11.870553 0 870400 -11.870553 -11.870553 -0.047808632 -0.0014844424 -0.053518624 -0.08842283 -11.870553 0 870500 -11.870553 -11.870553 -0.0043430797 0.00062393537 0.01305262 -0.026705794 -11.870553 0 870600 -11.870553 -11.870553 -0.0027501337 -0.0015402334 -0.0025249006 -0.0041852671 -11.870553 0 870700 -11.870553 -11.870553 -0.0037192727 -0.0061706404 -0.002911998 -0.0020751796 -11.870553 0 870800 -11.870553 -11.870553 -0.00010900385 -6.7516198e-05 -0.00012443977 -0.00013505558 -11.870553 0 870856 -11.870553 -11.870553 -0.00017440055 -0.00031405462 1.919787e-05 -0.00022834491 -11.870553 0 Loop time of 2.46563 on 1 procs for 668 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 = -11.8705043999 -11.8705534968 -11.8705534968 Force two-norm initial, final = 0.0307983 1.81876e-07 Force max component initial, final = 0.0286167 1.41396e-07 Final line search alpha, max atom move = 1 1.41396e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0851 | 2.0851 | 2.0851 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 4.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2611 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 870856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870856 -11.863106 -11.863106 87.549421 -11.48505 4.4036246 269.72969 -11.863106 0 870900 -11.863822 -11.863822 12.948318 17.911568 5.0107414 15.922645 -11.863822 0 871000 -11.863849 -11.863849 -0.075640389 0.053291067 -0.095162227 -0.18505001 -11.863849 0 871100 -11.863849 -11.863849 -0.094221049 -0.078732318 -0.19140088 -0.012529949 -11.863849 0 871200 -11.863849 -11.863849 -0.00014008495 -0.00046875971 -0.0004860866 0.00053459146 -11.863849 0 871289 -11.863849 -11.863849 0.00014053045 -0.00013123575 0.00035852517 0.00019430194 -11.863849 0 Loop time of 1.58112 on 1 procs for 433 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 = -11.8631057043 -11.8638492704 -11.8638492704 Force two-norm initial, final = 0.129807 1.94853e-07 Force max component initial, final = 0.121438 1.61488e-07 Final line search alpha, max atom move = 1 1.61488e-07 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 81.75 Neigh | 0.008956 | 0.008956 | 0.008956 | 0.0 | 0.57 Comm | 0.065177 | 0.065177 | 0.065177 | 0.0 | 4.12 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.04 Other | | 0.2138 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 6 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 : 871289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871289 -11.857584 -11.857584 73.318504 -15.370939 4.911905 230.41455 -11.857584 0 871300 -11.858029 -11.858029 -16.828654 -24.027988 -16.007181 -10.450793 -11.858029 0 871400 -11.858135 -11.858135 0.17241565 0.65391061 -0.493731 0.35706735 -11.858135 0 871500 -11.858136 -11.858136 0.021108117 0.0013768748 0.038589801 0.023357677 -11.858136 0 871584 -11.858136 -11.858136 0.0012901044 0.00015743195 -0.00072827996 0.0044411611 -11.858136 0 Loop time of 1.12367 on 1 procs for 295 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 = -11.8575840434 -11.8581358076 -11.8581358076 Force two-norm initial, final = 0.11102 2.34081e-06 Force max component initial, final = 0.10379 2.0005e-06 Final line search alpha, max atom move = 1 2.0005e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94468 | 0.94468 | 0.94468 | 0.0 | 84.07 Neigh | 0.0090461 | 0.0090461 | 0.0090461 | 0.0 | 0.81 Comm | 0.064235 | 0.064235 | 0.064235 | 0.0 | 5.72 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.03 Other | | 0.1052 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 6 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 : 871584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871584 -11.853019 -11.853019 60.757836 -14.283978 4.1603638 192.39712 -11.853019 0 871600 -11.853367 -11.853367 -4.7255437 -1.1463879 -9.1596573 -3.8705859 -11.853367 0 871700 -11.853405 -11.853405 0.54430077 0.85722562 0.6014178 0.17425889 -11.853405 0 871800 -11.853406 -11.853406 0.47895428 0.54827098 0.28153896 0.60705291 -11.853406 0 871900 -11.853406 -11.853406 0.52872531 0.57347241 0.18320431 0.8294992 -11.853406 0 872000 -11.853407 -11.853407 -0.075980145 -0.11347599 -0.036353329 -0.078111116 -11.853407 0 872100 -11.853407 -11.853407 -0.010150252 -0.00015431752 -0.011492079 -0.018804359 -11.853407 0 872200 -11.853407 -11.853407 -0.0007975326 0.0020518041 -0.001756085 -0.0026883169 -11.853407 0 872236 -11.853407 -11.853407 -0.0049645096 -0.0022470116 -0.010001284 -0.0026452333 -11.853407 0 Loop time of 2.42595 on 1 procs for 652 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 = -11.8530189883 -11.8534066347 -11.8534066347 Force two-norm initial, final = 0.0926532 4.91425e-06 Force max component initial, final = 0.0867024 4.5085e-06 Final line search alpha, max atom move = 1 4.5085e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9519 | 1.9519 | 1.9519 | 0.0 | 80.46 Neigh | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.82 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 5.85 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.3114 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68034 ave 68034 max 68034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68034 Ave neighs/atom = 586.5 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 : 872236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872236 -11.849382 -11.849382 47.216838 -13.97467 2.8145181 152.81066 -11.849382 0 872300 -11.849629 -11.849629 1.0490264 -1.7803047 -3.9868058 8.9141896 -11.849629 0 872400 -11.849631 -11.849631 -0.14353032 -0.38874819 -0.084084789 0.042242011 -11.849631 0 872500 -11.849631 -11.849631 -0.00031888262 6.761445e-05 -0.00279041 0.0017661476 -11.849631 0 872529 -11.849631 -11.849631 0.00013579641 0.001182125 -0.00024195185 -0.00053278396 -11.849631 0 Loop time of 1.07472 on 1 procs for 293 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 = -11.8493815971 -11.849631444 -11.849631444 Force two-norm initial, final = 0.0736851 6.11942e-07 Force max component initial, final = 0.0688886 5.3309e-07 Final line search alpha, max atom move = 1 5.3309e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 81.01 Neigh | 0.028831 | 0.028831 | 0.028831 | 0.0 | 2.68 Comm | 0.068248 | 0.068248 | 0.068248 | 0.0 | 6.35 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.03 Other | | 0.1065 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 6 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 : 872529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872529 -11.846632 -11.846632 36.116874 -10.591641 2.6252199 116.31704 -11.846632 0 872600 -11.846777 -11.846777 -1.7365102 -2.4076103 -2.0003375 -0.80158276 -11.846777 0 872700 -11.846777 -11.846777 -0.30572055 -0.3208375 -0.10441639 -0.49190776 -11.846777 0 872800 -11.846777 -11.846777 -0.008216664 -0.0081416261 -0.0048520498 -0.011656316 -11.846777 0 872893 -11.846777 -11.846777 -3.5798485e-06 -5.9048254e-05 -6.2258614e-05 0.00011056732 -11.846777 0 Loop time of 1.29138 on 1 procs for 364 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8466316507 -11.8467773326 -11.8467773326 Force two-norm initial, final = 0.056027 4.76591e-07 Force max component initial, final = 0.0524526 1.11486e-07 Final line search alpha, max atom move = 0.5 5.57432e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069491 | 0.069491 | 0.069491 | 0.0 | 5.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.04 Other | | 0.1768 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872893 -11.844736 -11.844736 24.899461 -7.8619837 2.3474733 80.212895 -11.844736 0 872900 -11.844783 -11.844783 15.246797 18.124169 13.109627 14.506595 -11.844783 0 873000 -11.844806 -11.844806 0.02476505 0.016459683 0.019936583 0.037898883 -11.844806 0 873100 -11.844806 -11.844806 0.0030249794 0.0062888747 0.01186418 -0.0090781167 -11.844806 0 873200 -11.844806 -11.844806 1.2004673e-05 4.3774317e-05 2.9027944e-05 -3.678824e-05 -11.844806 0 873248 -11.844806 -11.844806 -1.2394009e-08 -1.0151447e-07 3.1097376e-07 -2.4664132e-07 -11.844806 0 Loop time of 0.855644 on 1 procs for 355 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8447361717 -11.8448063392 -11.8448063392 Force two-norm initial, final = 0.0386401 5.05184e-09 Force max component initial, final = 0.03618 1.14841e-09 Final line search alpha, max atom move = 0.5 5.74206e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7334 | 0.7334 | 0.7334 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 4.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.05 Other | | 0.08662 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873248 -11.843666 -11.843666 14.389124 -3.0749482 0.88728612 45.355033 -11.843666 0 873300 -11.843688 -11.843688 -0.76692208 -0.87873577 -0.98840176 -0.4336287 -11.843688 0 873400 -11.843689 -11.843689 -0.12725689 0.040439933 -0.16880239 -0.2534082 -11.843689 0 873500 -11.843689 -11.843689 0.0023465233 0.0060835272 0.0043683492 -0.0034123063 -11.843689 0 873600 -11.843689 -11.843689 -0.00079272217 -0.0022203844 -0.0011099273 0.00095214515 -11.843689 0 873604 -11.843689 -11.843689 3.6207863e-06 1.2586766e-06 3.1205988e-06 6.4830836e-06 -11.843689 0 Loop time of 0.622906 on 1 procs for 356 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8436661097 -11.843688763 -11.843688763 Force two-norm initial, final = 0.0217768 2.00501e-07 Force max component initial, final = 0.0204608 5.75439e-08 Final line search alpha, max atom move = 0.5 2.8772e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52417 | 0.52417 | 0.52417 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 3.86 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.07414 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873604 -11.843418 -11.843418 3.3753088 -1.2827081 0.47098579 10.937649 -11.843418 0 873700 -11.843419 -11.843419 0.021419279 0.032790317 0.0086159982 0.022851522 -11.843419 0 873753 -11.843419 -11.843419 -0.0027790068 -0.0031429368 -0.0054935097 0.0002994261 -11.843419 0 Loop time of 0.275582 on 1 procs for 149 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 = -11.843417582 -11.8434189367 -11.8434189367 Force two-norm initial, final = 0.00527994 4.7408e-06 Force max component initial, final = 0.00493471 2.47854e-06 Final line search alpha, max atom move = 1 2.47854e-06 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23214 | 0.23214 | 0.23214 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.06 Other | | 0.03278 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873753 -11.843981 -11.843981 -6.4558302 2.7778969 -0.26020411 -21.885183 -11.843981 0 873800 -11.843987 -11.843987 0.14459485 0.18990575 0.2794453 -0.035566515 -11.843987 0 873900 -11.843987 -11.843987 0.1399496 0.087098696 0.24541872 0.087331377 -11.843987 0 874000 -11.843987 -11.843987 0.010184031 0.01381975 0.0024782889 0.014254053 -11.843987 0 874057 -11.843987 -11.843987 -0.0042901473 0.0055235327 -0.013042083 -0.0053518917 -11.843987 0 Loop time of 0.734213 on 1 procs for 304 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8439814652 -11.8439870035 -11.8439870035 Force two-norm initial, final = 0.0105729 7.03093e-06 Force max component initial, final = 0.00987411 5.88406e-06 Final line search alpha, max atom move = 1 5.88406e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5993 | 0.5993 | 0.5993 | 0.0 | 81.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022451 | 0.022451 | 0.022451 | 0.0 | 3.06 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.05 Other | | 0.112 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 874057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874057 -11.845362 -11.845362 -16.695696 5.5893305 -1.2573574 -54.419061 -11.845362 0 874100 -11.845395 -11.845395 0.10827673 -0.91616709 0.37132878 0.86966849 -11.845395 0 874200 -11.845396 -11.845396 -0.46877051 -0.41077175 -0.10177538 -0.89376439 -11.845396 0 874300 -11.845396 -11.845396 0.030713142 0.079703051 0.017814623 -0.0053782477 -11.845396 0 874400 -11.845396 -11.845396 0.0018452204 -0.001743348 -0.002448171 0.0097271801 -11.845396 0 874500 -11.845396 -11.845396 0.0031366303 0.0041706733 0.0027648776 0.0024743402 -11.845396 0 874600 -11.845396 -11.845396 7.6771195e-06 6.7378559e-06 2.057554e-06 1.4235948e-05 -11.845396 0 874700 -11.845396 -11.845396 -1.3916727e-08 -8.6441143e-08 -1.3787904e-07 1.8257e-07 -11.845396 0 874800 -11.845396 -11.845396 1.6153531e-09 2.7490353e-09 2.4420543e-09 -3.4503031e-10 -11.845396 0 874823 -11.845396 -11.845396 1.4998698e-09 3.8456234e-09 3.1586124e-09 -2.5046265e-09 -11.845396 0 Loop time of 1.40386 on 1 procs for 766 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8453616066 -11.8453962594 -11.8453962594 Force two-norm initial, final = 0.0262096 2.53067e-12 Force max component initial, final = 0.0245516 1.73476e-12 Final line search alpha, max atom move = 1 1.73476e-12 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048549 | 0.048549 | 0.048549 | 0.0 | 3.46 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1784 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874823 -11.847581 -11.847581 -26.817175 7.4830568 -2.0736402 -85.860943 -11.847581 0 874900 -11.847666 -11.847666 3.2272584 0.31956358 4.546647 4.8155647 -11.847666 0 875000 -11.847669 -11.847669 0.51216339 0.28498688 -0.22300021 1.4745035 -11.847669 0 875100 -11.847669 -11.847669 0.27537324 0.59732431 0.014058634 0.21473679 -11.847669 0 875200 -11.847669 -11.847669 0.00035865026 0.004886933 -0.0017414552 -0.002069527 -11.847669 0 875300 -11.847669 -11.847669 -0.0009223806 0.0018361477 -0.0020259197 -0.0025773698 -11.847669 0 875400 -11.847669 -11.847669 0.0015803421 0.0032098031 -0.0020794078 0.0036106308 -11.847669 0 875500 -11.847669 -11.847669 -0.00033430495 0.0014726523 -0.00010325466 -0.0023723125 -11.847669 0 875536 -11.847669 -11.847669 -4.0055794e-07 9.3103223e-06 -2.824277e-06 -7.6877191e-06 -11.847669 0 Loop time of 1.80361 on 1 procs for 713 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8475805287 -11.8476688227 -11.8476688227 Force two-norm initial, final = 0.0413225 9.38871e-08 Force max component initial, final = 0.0387323 2.23135e-08 Final line search alpha, max atom move = 0.5 1.11568e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5559 | 1.5559 | 1.5559 | 0.0 | 86.26 Neigh | 0.0076382 | 0.0076382 | 0.0076382 | 0.0 | 0.42 Comm | 0.063136 | 0.063136 | 0.063136 | 0.0 | 3.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.014557 | 0.014557 | 0.014557 | 0.0 | 0.81 Other | | 0.1622 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 5 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 : 875536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875536 -11.850667 -11.850667 -36.235744 9.8015497 -1.7269616 -116.78182 -11.850667 0 875600 -11.850833 -11.850833 5.2727759 0.78300031 8.8832375 6.15209 -11.850833 0 875700 -11.850834 -11.850834 0.016524731 0.087689921 -0.18454622 0.14643049 -11.850834 0 875800 -11.850834 -11.850834 0.0029355672 0.0010772402 -0.0027532932 0.010482755 -11.850834 0 875900 -11.850834 -11.850834 6.7720419e-06 6.9348334e-06 -1.1404678e-05 2.4785971e-05 -11.850834 0 876000 -11.850834 -11.850834 6.24501e-08 9.0259804e-07 -1.7681929e-07 -5.3842845e-07 -11.850834 0 876100 -11.850834 -11.850834 -6.6455904e-09 -7.3683301e-09 -9.8182029e-09 -2.7502381e-09 -11.850834 0 876159 -11.850834 -11.850834 -1.5826589e-09 -7.9810483e-10 -2.1316022e-09 -1.8182697e-09 -11.850834 0 Loop time of 1.5569 on 1 procs for 623 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8506672698 -11.8508338967 -11.8508338967 Force two-norm initial, final = 0.0561967 1.35627e-12 Force max component initial, final = 0.0526709 9.6117e-13 Final line search alpha, max atom move = 1 9.6117e-13 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 85.35 Neigh | 0.011619 | 0.011619 | 0.011619 | 0.0 | 0.75 Comm | 0.039153 | 0.039153 | 0.039153 | 0.0 | 2.51 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.1763 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 8 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 : 876159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876159 -11.854655 -11.854655 -46.88074 10.975184 -3.9257167 -147.69169 -11.854655 0 876200 -11.854905 -11.854905 -13.532793 -3.9333945 -19.02884 -17.636143 -11.854905 0 876300 -11.854926 -11.854926 -1.3534394 -1.2016158 -1.9533563 -0.90534595 -11.854926 0 876400 -11.854926 -11.854926 0.013709227 0.018585907 -0.036519269 0.059061042 -11.854926 0 876500 -11.854926 -11.854926 0.00041976336 0.00066440165 0.00067035452 -7.5466095e-05 -11.854926 0 876514 -11.854926 -11.854926 4.829918e-06 0.00017152277 -0.00018453018 2.7497161e-05 -11.854926 0 Loop time of 1.18559 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8546551403 -11.8549263369 -11.8549263369 Force two-norm initial, final = 0.0710454 3.92256e-07 Force max component initial, final = 0.0665948 8.31809e-08 Final line search alpha, max atom move = 0.5 4.15905e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92376 | 0.92376 | 0.92376 | 0.0 | 77.92 Neigh | 0.040811 | 0.040811 | 0.040811 | 0.0 | 3.44 Comm | 0.073165 | 0.073165 | 0.073165 | 0.0 | 6.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.03 Other | | 0.1474 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 18 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 : 876514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876514 -11.859588 -11.859588 -55.542853 12.716727 -3.4862249 -175.85906 -11.859588 0 876600 -11.859978 -11.859978 1.0302485 6.1769895 -0.086566447 -2.9996774 -11.859978 0 876700 -11.859984 -11.859984 0.56758567 0.49606597 -2.0201416 3.2268326 -11.859984 0 876800 -11.859985 -11.859985 -0.00878034 -0.010259933 -0.41948725 0.40340616 -11.859985 0 876900 -11.859985 -11.859985 0.007020899 0.014844489 0.010023035 -0.0038048269 -11.859985 0 877000 -11.859985 -11.859985 0.001316301 0.0011416181 0.0010661148 0.0017411701 -11.859985 0 877100 -11.859985 -11.859985 -0.00024588007 -2.9317242e-05 3.6100952e-05 -0.00074442393 -11.859985 0 877200 -11.859985 -11.859985 -1.0605115e-05 -5.9289509e-05 -3.7316838e-05 6.4791003e-05 -11.859985 0 877300 -11.859985 -11.859985 -1.6442427e-07 7.4073617e-08 3.4121482e-07 -9.0856126e-07 -11.859985 0 877400 -11.859985 -11.859985 8.5437548e-10 -2.6434773e-09 -6.8589293e-09 1.2065533e-08 -11.859985 0 877417 -11.859985 -11.859985 -1.1232841e-09 -1.5588557e-09 8.6161935e-12 -1.8196127e-09 -11.859985 0 Loop time of 2.63148 on 1 procs for 903 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8595881905 -11.8599846852 -11.8599846852 Force two-norm initial, final = 0.0846856 2.12343e-12 Force max component initial, final = 0.0792695 8.20204e-13 Final line search alpha, max atom move = 1 8.20204e-13 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2544 | 2.2544 | 2.2544 | 0.0 | 85.67 Neigh | 0.031177 | 0.031177 | 0.031177 | 0.0 | 1.18 Comm | 0.07005 | 0.07005 | 0.07005 | 0.0 | 2.66 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.04 Other | | 0.2746 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 19 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 : 877417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877417 -11.865487 -11.865487 -65.635137 11.404485 -3.7980131 -204.51188 -11.865487 0 877500 -11.866029 -11.866029 0.72700083 -1.7739903 0.96599235 2.9890005 -11.866029 0 877600 -11.866032 -11.866032 0.098145996 -0.22353179 -1.292748 1.8107178 -11.866032 0 877700 -11.866032 -11.866032 -0.013145053 0.11517951 -0.063726049 -0.090888621 -11.866032 0 877800 -11.866032 -11.866032 -0.001840647 0.0019523192 0.0010877682 -0.0085620283 -11.866032 0 877900 -11.866032 -11.866032 -1.0205021e-05 0.00015361156 7.8376257e-06 -0.00019206424 -11.866032 0 878000 -11.866032 -11.866032 1.1334903e-06 1.1246484e-06 1.9344824e-06 3.4134016e-07 -11.866032 0 878100 -11.866032 -11.866032 7.6618721e-08 4.1624812e-08 1.0276887e-07 8.5462482e-08 -11.866032 0 878123 -11.866032 -11.866032 -3.9366877e-10 2.4258873e-09 -2.5736388e-09 -1.0332548e-09 -11.866032 0 Loop time of 1.58109 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8654869237 -11.8660320881 -11.8660320881 Force two-norm initial, final = 0.0984108 6.30749e-12 Force max component initial, final = 0.092149 1.41149e-12 Final line search alpha, max atom move = 0.5 7.05745e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 81.69 Neigh | 0.045014 | 0.045014 | 0.045014 | 0.0 | 2.85 Comm | 0.058391 | 0.058391 | 0.058391 | 0.0 | 3.69 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.1851 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 20 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 : 878123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878123 -11.872349 -11.872349 -74.261981 9.8802712 -3.323974 -229.34224 -11.872349 0 878200 -11.873049 -11.873049 -0.13048899 0.50806411 -1.0673818 0.16785069 -11.873049 0 878300 -11.873054 -11.873054 -0.43695955 -0.72088716 -0.69923671 0.10924522 -11.873054 0 878400 -11.873055 -11.873055 -0.16125247 -0.0099526958 -0.32558114 -0.14822358 -11.873055 0 878500 -11.873055 -11.873055 -0.0092618648 -0.05736309 0.0049857277 0.024591768 -11.873055 0 878600 -11.873055 -11.873055 0.0023457789 0.00091193084 0.0044072256 0.0017181803 -11.873055 0 878700 -11.873055 -11.873055 -1.2203338e-05 -1.4211877e-05 -8.693958e-06 -1.3704178e-05 -11.873055 0 878800 -11.873055 -11.873055 1.2968963e-07 1.5502104e-07 1.0334771e-07 1.3070014e-07 -11.873055 0 878829 -11.873055 -11.873055 6.1035567e-11 8.3795458e-10 -4.833148e-10 -1.7153308e-10 -11.873055 0 Loop time of 1.61273 on 1 procs for 706 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8723490413 -11.8730545884 -11.8730545884 Force two-norm initial, final = 0.110397 6.5685e-12 Force max component initial, final = 0.10329 1.52504e-12 Final line search alpha, max atom move = 0.5 7.62518e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 84.21 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 1.21 Comm | 0.056199 | 0.056199 | 0.056199 | 0.0 | 3.48 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.05 Other | | 0.1779 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 16 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 : 878829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878829 -11.880102 -11.880102 -82.445472 6.2640069 -3.2034914 -250.39693 -11.880102 0 878900 -11.880943 -11.880943 8.0184787 13.709519 -3.4138951 13.759812 -11.880943 0 879000 -11.880953 -11.880953 -0.01833436 -0.29459782 -0.061904008 0.30149875 -11.880953 0 879100 -11.880953 -11.880953 -0.0009800828 0.010741498 -0.023057405 0.0093756585 -11.880953 0 879184 -11.880953 -11.880953 -6.1281621e-06 -2.1247706e-05 9.3136263e-05 -9.0273044e-05 -11.880953 0 Loop time of 0.738816 on 1 procs for 355 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8801015416 -11.8809533387 -11.8809533387 Force two-norm initial, final = 0.120542 4.75181e-07 Force max component initial, final = 0.112714 1.15549e-07 Final line search alpha, max atom move = 0.5 5.77747e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6223 | 0.6223 | 0.6223 | 0.0 | 84.23 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 2.41 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 2.95 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.05 Other | | 0.07654 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 14 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 : 879184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879184 -11.88852 -11.88852 -86.504036 1.2806321 -0.71487717 -260.07786 -11.88852 0 879200 -11.889319 -11.889319 -40.648104 -51.684047 -14.781099 -55.479165 -11.889319 0 879300 -11.889463 -11.889463 -1.1693096 1.2526875 -2.6480962 -2.1125201 -11.889463 0 879400 -11.889464 -11.889464 -0.57563843 -0.26196619 -0.9004542 -0.5644949 -11.889464 0 879500 -11.889464 -11.889464 -0.031926795 -0.07162932 0.0047770476 -0.028928112 -11.889464 0 879600 -11.889464 -11.889464 0.011341326 0.021469182 0.0035737555 0.0089810406 -11.889464 0 879602 -11.889464 -11.889464 -0.0031220421 -0.0040552922 -0.0022605044 -0.0030503298 -11.889464 0 Loop time of 1.08905 on 1 procs for 418 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 = -11.8885204079 -11.8894635946 -11.8894635946 Force two-norm initial, final = 0.125398 3.01109e-06 Force max component initial, final = 0.117008 1.82322e-06 Final line search alpha, max atom move = 1 1.82322e-06 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8837 | 0.8837 | 0.8837 | 0.0 | 81.14 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 3.98 Comm | 0.044026 | 0.044026 | 0.044026 | 0.0 | 4.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.05 Other | | 0.1174 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 20 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 : 879602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879602 -11.897146 -11.897146 -86.970503 -7.2331939 3.1126024 -256.79092 -11.897146 0 879700 -11.898074 -11.898074 -2.2432022 -3.0670774 -0.82783134 -2.8346979 -11.898074 0 879800 -11.898079 -11.898079 -1.9923868 -1.327147 -1.6348029 -3.0152105 -11.898079 0 879900 -11.898081 -11.898081 -0.81975983 -0.82132453 -1.5211448 -0.11681014 -11.898081 0 880000 -11.898082 -11.898082 0.013122925 0.035362628 -0.070177353 0.0741835 -11.898082 0 880100 -11.898082 -11.898082 -0.0042202006 -0.012357193 -0.0038745337 0.0035711252 -11.898082 0 880200 -11.898082 -11.898082 -0.0001102789 -3.1699499e-05 -0.0001165423 -0.00018259491 -11.898082 0 880268 -11.898082 -11.898082 3.540966e-05 3.1791911e-05 5.9641886e-05 1.4795184e-05 -11.898082 0 Loop time of 1.97511 on 1 procs for 666 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 = -11.8971458443 -11.8980818081 -11.8980818081 Force two-norm initial, final = 0.124036 3.18496e-08 Force max component initial, final = 0.115464 2.68042e-08 Final line search alpha, max atom move = 1 2.68042e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6521 | 1.6521 | 1.6521 | 0.0 | 83.65 Neigh | 0.030113 | 0.030113 | 0.030113 | 0.0 | 1.52 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 3.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.2192 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 14 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 : 880268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880268 -11.905223 -11.905223 -80.605623 -18.184105 8.5634466 -232.19621 -11.905223 0 880300 -11.905939 -11.905939 4.3899499 11.600419 2.0820503 -0.5126197 -11.905939 0 880400 -11.905995 -11.905995 1.1026235 0.5691827 2.9572792 -0.21859134 -11.905995 0 880500 -11.905996 -11.905996 0.089103601 -0.04630637 0.17838891 0.13522827 -11.905996 0 880600 -11.905996 -11.905996 0.027844622 0.057215913 0.015026207 0.011291746 -11.905996 0 880700 -11.905996 -11.905996 0.022072887 0.027556662 0.023676804 0.014985194 -11.905996 0 880762 -11.905996 -11.905996 -0.0027494185 -0.0020444622 -0.004801284 -0.0014025094 -11.905996 0 Loop time of 1.11936 on 1 procs for 494 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9052229642 -11.9059957034 -11.9059957034 Force two-norm initial, final = 0.112638 3.04486e-06 Force max component initial, final = 0.104349 2.15668e-06 Final line search alpha, max atom move = 1 2.15668e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9277 | 0.9277 | 0.9277 | 0.0 | 82.88 Neigh | 0.028696 | 0.028696 | 0.028696 | 0.0 | 2.56 Comm | 0.03643 | 0.03643 | 0.03643 | 0.0 | 3.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.1258 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 8 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 : 880762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880762 -11.911673 -11.911673 -63.288842 -28.814731 18.245714 -179.29751 -11.911673 0 880800 -11.912109 -11.912109 -7.8292141 6.4168937 -12.868445 -17.036091 -11.912109 0 880900 -11.912129 -11.912129 0.55845183 -0.31600187 0.63437695 1.3569804 -11.912129 0 881000 -11.912129 -11.912129 0.10656439 0.10794252 0.10767621 0.10407445 -11.912129 0 881100 -11.912129 -11.912129 0.007210031 0.0040026927 0.011468848 0.0061585521 -11.912129 0 881200 -11.912129 -11.912129 0.0017207388 0.0028571338 -0.0010857382 0.0033908206 -11.912129 0 881300 -11.912129 -11.912129 -0.00020276642 -0.00011886761 -0.00037383918 -0.00011559248 -11.912129 0 881356 -11.912129 -11.912129 -0.00011775991 -0.00022605714 -0.00014338464 1.6162052e-05 -11.912129 0 Loop time of 1.40074 on 1 procs for 594 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 = -11.9116731025 -11.9121288257 -11.9121288257 Force two-norm initial, final = 0.08818 1.20708e-07 Force max component initial, final = 0.080538 1.01503e-07 Final line search alpha, max atom move = 1 1.01503e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061791 | 0.061791 | 0.061791 | 0.0 | 4.41 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1608 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881356 -11.915343 -11.915343 -36.201756 -39.584328 30.469305 -99.490245 -11.915343 0 881400 -11.915476 -11.915476 -1.2374724 -1.3680059 -4.692806 2.3483948 -11.915476 0 881500 -11.915479 -11.915479 0.99906626 1.8293558 0.05035431 1.1174886 -11.915479 0 881600 -11.91548 -11.91548 0.08489223 0.18826885 -0.18561045 0.25201828 -11.91548 0 881700 -11.91548 -11.91548 0.070699128 0.064794265 -0.040401978 0.1877051 -11.91548 0 881781 -11.91548 -11.91548 -0.000202825 -0.00016931122 1.7550878e-05 -0.00045671467 -11.91548 0 Loop time of 0.861281 on 1 procs for 425 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9153428053 -11.9154795756 -11.9154795756 Force two-norm initial, final = 0.0531732 1.20033e-06 Force max component initial, final = 0.044674 2.96223e-07 Final line search alpha, max atom move = 0.5 1.48112e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71957 | 0.71957 | 0.71957 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029292 | 0.029292 | 0.029292 | 0.0 | 3.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.06 Other | | 0.1118 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 881781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881781 -11.915666 -11.915666 -2.5963078 -46.301994 41.862312 -3.3492414 -11.915666 0 881800 -11.91567 -11.91567 0.045188221 -0.091676387 0.27555935 -0.048318297 -11.91567 0 881900 -11.91567 -11.91567 0.0073350824 0.0032286307 0.0080728547 0.010703762 -11.91567 0 882000 -11.91567 -11.91567 1.5650122e-06 8.3515358e-06 -8.1357156e-06 4.4792166e-06 -11.91567 0 882100 -11.91567 -11.91567 -1.0963749e-07 -1.289086e-07 -1.3122656e-07 -6.8777329e-08 -11.91567 0 882140 -11.91567 -11.91567 -4.6149592e-10 -4.1013915e-10 2.6564253e-11 -1.0009129e-09 -11.91567 0 Loop time of 0.877159 on 1 procs for 359 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9156662785 -11.9156696224 -11.9156696224 Force two-norm initial, final = 0.0280736 1.80423e-12 Force max component initial, final = 0.020787 4.49351e-13 Final line search alpha, max atom move = 0.5 2.24676e-13 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7191 | 0.7191 | 0.7191 | 0.0 | 81.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045718 | 0.045718 | 0.045718 | 0.0 | 5.21 Output | 0.014338 | 0.014338 | 0.014338 | 0.0 | 1.63 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.05 Other | | 0.09753 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 882140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882140 -11.913048 -11.913048 26.873783 -49.910789 49.065742 81.466397 -11.913048 0 882200 -11.913137 -11.913137 -0.33720817 0.12528871 -0.33877618 -0.79813703 -11.913137 0 882300 -11.913138 -11.913138 -0.085706188 -0.16943381 -0.13065012 0.042965365 -11.913138 0 882400 -11.913138 -11.913138 0.086404031 0.12173009 0.048911058 0.088570942 -11.913138 0 882500 -11.913138 -11.913138 -0.00029403574 -0.00011408787 -0.00071700438 -5.1014973e-05 -11.913138 0 882600 -11.913138 -11.913138 2.3676312e-05 1.1439771e-05 4.2206292e-05 1.7382872e-05 -11.913138 0 882700 -11.913138 -11.913138 5.9323111e-07 3.9420655e-07 8.5540341e-07 5.3008338e-07 -11.913138 0 882784 -11.913138 -11.913138 7.7306509e-08 5.6656216e-08 1.1479647e-07 6.0466843e-08 -11.913138 0 Loop time of 1.74591 on 1 procs for 644 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.913048411 -11.9131378242 -11.9131378242 Force two-norm initial, final = 0.0505446 9.7613e-11 Force max component initial, final = 0.0365734 5.15352e-11 Final line search alpha, max atom move = 1 5.15352e-11 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047028 | 0.047028 | 0.047028 | 0.0 | 2.69 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Other | | 0.2382 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882784 -11.908605 -11.908605 48.574929 -46.063728 51.42345 140.36507 -11.908605 0 882800 -11.908818 -11.908818 -6.1041635 -4.0013479 -8.6008762 -5.7102665 -11.908818 0 882900 -11.908853 -11.908853 0.48053696 0.91523592 -0.29907407 0.82544903 -11.908853 0 883000 -11.908853 -11.908853 0.0043946074 0.037310217 -0.0028992989 -0.021227096 -11.908853 0 883100 -11.908853 -11.908853 0.035278052 0.02044894 0.058672868 0.026712349 -11.908853 0 883200 -11.908853 -11.908853 9.0081079e-05 0.0029743133 0.005359329 -0.008063399 -11.908853 0 883300 -11.908853 -11.908853 0.00067950708 0.0014252729 -0.00080072529 0.0014139736 -11.908853 0 883400 -11.908853 -11.908853 -0.0016919052 -0.0023275178 -0.0015713636 -0.0011768341 -11.908853 0 883500 -11.908853 -11.908853 -0.00043191303 -0.00081778957 -8.1658154e-05 -0.00039629136 -11.908853 0 883600 -11.908853 -11.908853 -4.2688191e-05 -0.00010225527 2.4835076e-05 -5.0644384e-05 -11.908853 0 883666 -11.908853 -11.908853 -2.1195334e-06 -5.4759639e-07 -3.7654315e-06 -2.0455722e-06 -11.908853 0 Loop time of 2.19881 on 1 procs for 882 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9086048047 -11.9088530571 -11.9088530571 Force two-norm initial, final = 0.0748972 2.18214e-09 Force max component initial, final = 0.0630236 1.69086e-09 Final line search alpha, max atom move = 1 1.69086e-09 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.861 | 1.861 | 1.861 | 0.0 | 84.64 Neigh | 0.0057518 | 0.0057518 | 0.0057518 | 0.0 | 0.26 Comm | 0.077368 | 0.077368 | 0.077368 | 0.0 | 3.52 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.05 Other | | 0.2533 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 4 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 : 883666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883666 -11.903488 -11.903488 59.014755 -41.951685 49.336446 169.6595 -11.903488 0 883700 -11.90381 -11.90381 -2.4971754 8.6822837 1.8720877 -18.045897 -11.90381 0 883800 -11.90383 -11.90383 -0.21029754 0.53061469 -0.95837398 -0.20313332 -11.90383 0 883900 -11.90383 -11.90383 0.12369432 0.38671944 0.17625618 -0.19189266 -11.90383 0 884000 -11.90383 -11.90383 -0.033814242 -0.056813083 0.041702574 -0.086332218 -11.90383 0 884038 -11.90383 -11.90383 -1.6008023e-05 0.00033886385 0.00031821231 -0.00070510023 -11.90383 0 Loop time of 0.845357 on 1 procs for 372 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9034881745 -11.9038302515 -11.9038302515 Force two-norm initial, final = 0.0872025 1.07188e-06 Force max component initial, final = 0.0761952 3.16645e-07 Final line search alpha, max atom move = 0.5 1.58323e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69644 | 0.69644 | 0.69644 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 3.14 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.05 Other | | 0.1218 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884038 -11.898483 -11.898483 60.366721 -35.224044 43.090271 173.23394 -11.898483 0 884100 -11.898822 -11.898822 2.817685 -4.7266704 12.003685 1.1760409 -11.898822 0 884200 -11.898826 -11.898826 0.37833702 0.67080065 -0.89337825 1.3575887 -11.898826 0 884300 -11.898827 -11.898827 -0.046419523 -0.10125511 0.43582935 -0.47383281 -11.898827 0 884400 -11.898827 -11.898827 -0.66355323 -0.83309914 -0.62306652 -0.53449404 -11.898827 0 884500 -11.898827 -11.898827 -0.022743217 -0.032425341 -0.031015445 -0.0047888642 -11.898827 0 884600 -11.898827 -11.898827 7.0862322e-06 -0.00012125462 -0.00019323108 0.00033574439 -11.898827 0 884700 -11.898827 -11.898827 1.6143213e-05 2.5770038e-05 -9.6358167e-06 3.2295417e-05 -11.898827 0 884800 -11.898827 -11.898827 1.3012719e-07 2.8144302e-07 -1.3388355e-08 1.223269e-07 -11.898827 0 884851 -11.898827 -11.898827 9.6834555e-08 7.25444e-08 1.1767361e-07 1.0028566e-07 -11.898827 0 Loop time of 2.04433 on 1 procs for 813 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 = -11.8984829027 -11.898827389 -11.898827389 Force two-norm initial, final = 0.0873843 7.6927e-11 Force max component initial, final = 0.0778232 5.28759e-11 Final line search alpha, max atom move = 1 5.28759e-11 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 4.95 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.05 Other | | 0.2433 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884851 -11.894049 -11.894049 53.355732 -29.886237 35.81846 154.13497 -11.894049 0 884900 -11.894323 -11.894323 1.0998973 0.89822108 2.2627609 0.1387098 -11.894323 0 885000 -11.894326 -11.894326 0.075188274 0.72357656 -0.22043304 -0.2775787 -11.894326 0 885100 -11.894327 -11.894327 -0.0099218083 -0.011651388 0.054136295 -0.072250331 -11.894327 0 885200 -11.894327 -11.894327 -0.00027050121 -0.0006164416 0.00062292845 -0.00081799048 -11.894327 0 885236 -11.894327 -11.894327 -2.188686e-05 -8.6386607e-06 -3.0850834e-05 -2.6171087e-05 -11.894327 0 Loop time of 1.28759 on 1 procs for 385 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8940489488 -11.8943265278 -11.8943265278 Force two-norm initial, final = 0.0774926 1.32183e-07 Force max component initial, final = 0.0692645 2.81769e-08 Final line search alpha, max atom move = 0.5 1.40884e-08 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 85.33 Neigh | 0.013958 | 0.013958 | 0.013958 | 0.0 | 1.08 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 1.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.03 Other | | 0.1499 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 885236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885236 -11.890403 -11.890403 45.01837 -22.693572 28.678651 129.07003 -11.890403 0 885300 -11.890596 -11.890596 0.30266248 0.42061626 0.16122138 0.32614981 -11.890596 0 885400 -11.890596 -11.890596 -0.33172795 -0.59099406 -0.50256316 0.098373362 -11.890596 0 885500 -11.890596 -11.890596 -0.0055920422 -0.0057908175 0.0020637953 -0.013049104 -11.890596 0 885591 -11.890596 -11.890596 -1.1984399e-06 -3.4664206e-05 3.962363e-05 -8.5547429e-06 -11.890596 0 Loop time of 0.89557 on 1 procs for 355 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8904032872 -11.8905962615 -11.8905962615 Force two-norm initial, final = 0.0644942 1.72566e-07 Force max component initial, final = 0.058017 3.59471e-08 Final line search alpha, max atom move = 0.5 1.79735e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74603 | 0.74603 | 0.74603 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 3.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.1165 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885591 -11.887671 -11.887671 34.195167 -16.652179 21.206346 98.031335 -11.887671 0 885600 -11.88776 -11.88776 1.8514486 27.784097 3.6324873 -25.862239 -11.88776 0 885700 -11.887783 -11.887783 0.060214168 0.032651826 0.067690876 0.080299802 -11.887783 0 885800 -11.887783 -11.887783 0.0008475688 0.00079289646 0.00059524008 0.0011545699 -11.887783 0 885900 -11.887783 -11.887783 -1.8769598e-05 -2.1256187e-05 -7.3259259e-07 -3.4320013e-05 -11.887783 0 886000 -11.887783 -11.887783 -6.9321569e-07 -4.1762082e-07 -8.1516066e-07 -8.4686559e-07 -11.887783 0 886100 -11.887783 -11.887783 5.5691021e-07 8.8376026e-07 2.1625275e-07 5.7071762e-07 -11.887783 0 886200 -11.887783 -11.887783 -5.9375266e-09 -7.879681e-09 -3.6946722e-09 -6.2382266e-09 -11.887783 0 886274 -11.887783 -11.887783 -7.9880308e-10 -8.2901218e-09 4.9153918e-09 9.7832076e-10 -11.887783 0 Loop time of 2.25235 on 1 procs for 683 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8876712813 -11.88778263 -11.88778263 Force two-norm initial, final = 0.0488261 4.40138e-12 Force max component initial, final = 0.0440756 3.72814e-12 Final line search alpha, max atom move = 1 3.72814e-12 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7877 | 1.7877 | 1.7877 | 0.0 | 79.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 4.93 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.3526 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886274 -11.885904 -11.885904 21.091974 -12.344691 12.899758 62.720854 -11.885904 0 886300 -11.885947 -11.885947 -0.13894064 -0.27587045 -2.1294935 1.9885421 -11.885947 0 886400 -11.885951 -11.885951 0.026277129 0.34836331 0.13499187 -0.40452378 -11.885951 0 886500 -11.885951 -11.885951 -0.013939592 0.34636055 -0.11911437 -0.26906496 -11.885951 0 886600 -11.885951 -11.885951 -0.014989158 -0.098551853 0.034269076 0.019315304 -11.885951 0 886700 -11.885951 -11.885951 0.00016213912 0.0010513522 -0.00035753756 -0.00020739728 -11.885951 0 886800 -11.885951 -11.885951 7.1552217e-07 -1.9989022e-05 1.4346677e-05 7.7889116e-06 -11.885951 0 886900 -11.885951 -11.885951 -2.7010538e-08 2.2491406e-07 -8.3554641e-08 -2.2239103e-07 -11.885951 0 887000 -11.885951 -11.885951 -7.1629808e-10 -2.5340683e-10 -1.5898537e-09 -3.0563369e-10 -11.885951 0 887091 -11.885951 -11.885951 2.627387e-10 1.1120603e-10 1.363263e-10 5.4068375e-10 -11.885951 0 Loop time of 2.6254 on 1 procs for 817 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 = -11.8859039195 -11.8859506904 -11.8859506904 Force two-norm initial, final = 0.0313414 3.45547e-13 Force max component initial, final = 0.0282051 2.43138e-13 Final line search alpha, max atom move = 1 2.43138e-13 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.196 | 2.196 | 2.196 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 4.34 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.3142 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 887091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887091 -11.885121 -11.885121 9.941589 -4.5250185 5.8454478 28.504338 -11.885121 0 887100 -11.885128 -11.885128 -5.3932518 4.0291256 -8.9357977 -11.273083 -11.885128 0 887200 -11.88513 -11.88513 -0.011070458 -0.053850769 0.082398975 -0.061759579 -11.88513 0 887300 -11.88513 -11.88513 -0.00016921881 -0.00031140983 -7.5325899e-05 -0.00012092071 -11.88513 0 887400 -11.88513 -11.88513 -2.4585768e-06 7.039807e-07 -5.136018e-06 -2.943693e-06 -11.88513 0 887500 -11.88513 -11.88513 -3.2784622e-07 -4.2551009e-07 -5.159277e-07 -4.2100878e-08 -11.88513 0 887600 -11.88513 -11.88513 -3.3330346e-09 -3.2462884e-09 -2.438612e-10 -6.5089541e-09 -11.88513 0 887700 -11.88513 -11.88513 -1.0238657e-10 -3.4925395e-11 -4.7273507e-11 -2.2496081e-10 -11.88513 0 887712 -11.88513 -11.88513 -5.2526972e-10 -2.8056307e-10 -1.0552451e-09 -2.40001e-10 -11.88513 0 Loop time of 1.50995 on 1 procs for 621 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8851205451 -11.8851302378 -11.8851302378 Force two-norm initial, final = 0.014146 5.22197e-13 Force max component initial, final = 0.0128197 4.74616e-13 Final line search alpha, max atom move = 1 4.74616e-13 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085992 | 0.085992 | 0.085992 | 0.0 | 5.70 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.04 Other | | 0.1738 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887712 -11.885321 -11.885321 -2.1228932 1.0545172 -1.2292995 -6.1938974 -11.885321 0 887800 -11.885321 -11.885321 0.10756275 0.046594082 0.16425714 0.11183704 -11.885321 0 887900 -11.885321 -11.885321 0.0041760486 0.0081014395 0.0055570963 -0.00113039 -11.885321 0 887926 -11.885321 -11.885321 0.0031485348 0.0053574225 0.0049397284 -0.00085154641 -11.885321 0 Loop time of 0.326772 on 1 procs for 214 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 = -11.885320885 -11.8853213395 -11.8853213395 Force two-norm initial, final = 0.00306831 4.25039e-06 Force max component initial, final = 0.00278583 2.40958e-06 Final line search alpha, max atom move = 1 2.40958e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2771 | 0.2771 | 0.2771 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 3.90 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.06 Other | | 0.0367 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887926 -11.886509 -11.886509 -14.094927 6.6286089 -8.317624 -40.595766 -11.886509 0 888000 -11.886528 -11.886528 0.31219951 1.11584 -0.16018545 -0.019056035 -11.886528 0 888100 -11.886529 -11.886529 0.044840883 0.16285305 -0.012534383 -0.015796013 -11.886529 0 888200 -11.886529 -11.886529 0.011404818 0.023411512 0.024156581 -0.013353639 -11.886529 0 888300 -11.886529 -11.886529 0.00020773773 -0.00028414524 0.00027997575 0.0006273827 -11.886529 0 888400 -11.886529 -11.886529 -9.9243923e-06 -1.184374e-05 -1.2602907e-05 -5.3265291e-06 -11.886529 0 888500 -11.886529 -11.886529 2.1858114e-06 4.3241611e-06 8.3923742e-06 -6.1591013e-06 -11.886529 0 888600 -11.886529 -11.886529 3.0104273e-08 2.1826398e-08 2.0375073e-08 4.811135e-08 -11.886529 0 888632 -11.886529 -11.886529 -1.0391821e-09 1.4955923e-09 -5.0663202e-09 4.5318162e-10 -11.886529 0 Loop time of 1.55395 on 1 procs for 706 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8865088055 -11.8865285209 -11.8865285209 Force two-norm initial, final = 0.0201044 1.46629e-11 Force max component initial, final = 0.0182586 2.98206e-12 Final line search alpha, max atom move = 0.5 1.49103e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086531 | 0.086531 | 0.086531 | 0.0 | 5.57 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.146 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888632 -11.888677 -11.888677 -23.421313 13.620827 -13.477394 -70.407374 -11.888677 0 888700 -11.88874 -11.88874 3.5508377 5.3360622 4.3510633 0.96538762 -11.88874 0 888800 -11.888741 -11.888741 0.6616209 0.86454671 0.1339932 0.98632278 -11.888741 0 888900 -11.888741 -11.888741 -0.1035791 -0.40059168 0.10203946 -0.012185083 -11.888741 0 889000 -11.888741 -11.888741 0.023151597 0.0063219177 0.038172324 0.024960551 -11.888741 0 889100 -11.888741 -11.888741 0.0025950505 0.0064125152 -0.0022314385 0.0036040748 -11.888741 0 889200 -11.888741 -11.888741 -2.0133243e-05 6.4317753e-06 -4.738398e-05 -1.9447522e-05 -11.888741 0 889271 -11.888741 -11.888741 -6.2853903e-06 -3.4609108e-05 2.4959708e-05 -9.2067715e-06 -11.888741 0 Loop time of 1.06649 on 1 procs for 639 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8886774931 -11.8887411244 -11.8887411244 Force two-norm initial, final = 0.035105 2.02494e-08 Force max component initial, final = 0.0316642 1.55621e-08 Final line search alpha, max atom move = 1 1.55621e-08 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92035 | 0.92035 | 0.92035 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 3.54 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.1076 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889271 -11.891786 -11.891786 -34.884192 17.764667 -21.479345 -100.9379 -11.891786 0 889300 -11.891908 -11.891908 -1.8005189 7.1510741 -4.6026425 -7.9499883 -11.891908 0 889400 -11.891917 -11.891917 -0.0035903598 0.011277296 -0.034480558 0.012432182 -11.891917 0 889500 -11.891917 -11.891917 -0.00045268201 -0.0026329747 0.0034647952 -0.0021898666 -11.891917 0 889600 -11.891917 -11.891917 -1.6065221e-05 -3.9464422e-05 2.8754884e-05 -3.7486124e-05 -11.891917 0 889700 -11.891917 -11.891917 -5.2621949e-06 -6.7869141e-08 1.0587579e-05 -2.6306295e-05 -11.891917 0 889800 -11.891917 -11.891917 -1.853232e-08 -8.7001944e-09 -1.150734e-07 6.8176635e-08 -11.891917 0 889847 -11.891917 -11.891917 -7.4341662e-08 -6.7048713e-08 -8.0985509e-08 -7.4990763e-08 -11.891917 0 Loop time of 1.20897 on 1 procs for 576 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8917862843 -11.8919173093 -11.8919173093 Force two-norm initial, final = 0.0503052 6.01891e-11 Force max component initial, final = 0.0453884 3.64099e-11 Final line search alpha, max atom move = 1 3.64099e-11 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033866 | 0.033866 | 0.033866 | 0.0 | 2.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.1129 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889847 -11.895755 -11.895755 -43.929129 23.143801 -28.366337 -126.56485 -11.895755 0 889900 -11.895961 -11.895961 8.7842352 9.8257443 24.8375 -8.3105386 -11.895961 0 890000 -11.895965 -11.895965 0.054366246 0.034298098 0.03003283 0.098767809 -11.895965 0 890100 -11.895965 -11.895965 0.0060274245 0.00440814 0.022263694 -0.0085895603 -11.895965 0 890189 -11.895965 -11.895965 -3.0058586e-05 -8.0883631e-05 -4.8229558e-06 -4.4691701e-06 -11.895965 0 Loop time of 0.818721 on 1 procs for 342 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 = -11.8957549213 -11.8959646879 -11.8959646879 Force two-norm initial, final = 0.0632839 4.18127e-08 Force max component initial, final = 0.0569002 3.63514e-08 Final line search alpha, max atom move = 1 3.63514e-08 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 79.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04811 | 0.04811 | 0.04811 | 0.0 | 5.88 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.1198 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 890189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890189 -11.900423 -11.900423 -50.34876 27.483897 -34.580155 -143.95002 -11.900423 0 890200 -11.900655 -11.900655 -14.960226 -8.8503004 -34.412264 -1.6181133 -11.900655 0 890300 -11.900707 -11.900707 -0.0083888177 -0.11354801 -0.013942647 0.10232421 -11.900707 0 890400 -11.900707 -11.900707 -0.068446825 -0.053699521 -0.094889892 -0.056751062 -11.900707 0 890494 -11.900707 -11.900707 0.0054615655 0.0011603523 0.0061474689 0.0090768755 -11.900707 0 Loop time of 0.471645 on 1 procs for 305 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9004230758 -11.9007067571 -11.9007067571 Force two-norm initial, final = 0.0724261 5.39517e-06 Force max component initial, final = 0.0646996 4.07985e-06 Final line search alpha, max atom move = 1 4.07985e-06 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 84.11 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 0.76 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 3.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.07 Other | | 0.05258 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 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 : 890494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890494 -11.905486 -11.905486 -53.366837 33.41335 -39.865669 -153.64819 -11.905486 0 890500 -11.905705 -11.905705 -8.9088833 8.6101246 -50.36679 15.030015 -11.905705 0 890600 -11.90581 -11.90581 0.025278949 0.29837665 -1.0118826 0.78934277 -11.90581 0 890700 -11.90581 -11.90581 0.2027178 0.26070435 0.58343505 -0.235986 -11.90581 0 890800 -11.90581 -11.90581 0.026783569 0.048467466 0.020035822 0.01184742 -11.90581 0 890900 -11.90581 -11.90581 -0.03180234 0.0049538062 -0.065515938 -0.034844888 -11.90581 0 891000 -11.90581 -11.90581 -0.0040597294 -0.0022746225 -0.0061058643 -0.0037987014 -11.90581 0 891100 -11.90581 -11.90581 -0.00015474964 -8.3909492e-05 -0.00020777668 -0.00017256274 -11.90581 0 891200 -11.90581 -11.90581 3.8494317e-08 9.5085315e-06 1.3387682e-05 -2.2780731e-05 -11.90581 0 Loop time of 1.62285 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9054859952 -11.9058098246 -11.9058098246 Force two-norm initial, final = 0.0779127 3.79087e-08 Force max component initial, final = 0.0690383 1.02366e-08 Final line search alpha, max atom move = 0.5 5.11829e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 83.99 Neigh | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.13 Comm | 0.097008 | 0.097008 | 0.097008 | 0.0 | 5.98 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1597 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 2 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 : 891200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891200 -11.910394 -11.910394 -49.502749 39.232162 -44.089209 -143.6512 -11.910394 0 891300 -11.910686 -11.910686 0.95265057 1.0280721 0.72442064 1.1054589 -11.910686 0 891400 -11.910687 -11.910687 0.19379325 0.80407759 0.34963955 -0.5723374 -11.910687 0 891500 -11.910688 -11.910688 0.19370411 0.42855068 0.69387308 -0.54131144 -11.910688 0 891600 -11.910688 -11.910688 0.0099300192 -0.0049262097 0.013831446 0.020884821 -11.910688 0 891700 -11.910688 -11.910688 -0.041509554 -0.038434717 -0.020162975 -0.065930969 -11.910688 0 891800 -11.910688 -11.910688 0.0011884233 0.003763444 0.0016430752 -0.0018412493 -11.910688 0 891900 -11.910688 -11.910688 0.0012047946 0.00053232647 0.00030664022 0.0027754171 -11.910688 0 891906 -11.910688 -11.910688 -4.2274663e-06 -1.685576e-05 1.0737919e-05 -6.5645574e-06 -11.910688 0 Loop time of 1.55361 on 1 procs for 706 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9103936235 -11.910688199 -11.910688199 Force two-norm initial, final = 0.0745618 1.60121e-07 Force max component initial, final = 0.0645266 2.69292e-08 Final line search alpha, max atom move = 0.5 1.34646e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 2.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1373 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891906 -11.9143 -11.9143 -39.451183 42.429838 -46.741821 -114.04157 -11.9143 0 892000 -11.914482 -11.914482 0.31306539 0.58881937 0.40175965 -0.051382847 -11.914482 0 892100 -11.914482 -11.914482 0.30635264 0.57816975 0.11989122 0.22099696 -11.914482 0 892200 -11.914482 -11.914482 0.0035077844 -0.0022915196 0.0069105716 0.0059043012 -11.914482 0 892261 -11.914482 -11.914482 -1.1880193e-05 -0.000253163 4.1705412e-05 0.00017581701 -11.914482 0 Loop time of 1.20916 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9142995353 -11.9144823043 -11.9144823043 Force two-norm initial, final = 0.0621171 1.26667e-06 Force max component initial, final = 0.0512121 2.88939e-07 Final line search alpha, max atom move = 0.5 1.44469e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97381 | 0.97381 | 0.97381 | 0.0 | 80.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051695 | 0.051695 | 0.051695 | 0.0 | 4.28 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.1831 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892261 -11.916102 -11.916102 -17.052575 45.649999 -44.926148 -51.881577 -11.916102 0 892300 -11.916141 -11.916141 -0.50395486 -0.85753068 0.62177088 -1.2761048 -11.916141 0 892400 -11.916142 -11.916142 0.74279076 0.12108244 0.87093737 1.2363525 -11.916142 0 892500 -11.916142 -11.916142 -0.017438846 0.16022277 -0.24253224 0.029992933 -11.916142 0 892600 -11.916142 -11.916142 -0.071663942 -0.023418511 -0.076450947 -0.11512237 -11.916142 0 892700 -11.916142 -11.916142 0.017401618 0.014611894 0.017642566 0.019950393 -11.916142 0 892800 -11.916142 -11.916142 -0.00044168416 0.00067657543 0.0017195316 -0.0037211595 -11.916142 0 892900 -11.916142 -11.916142 -1.3770248e-06 -6.4293135e-06 -2.6143338e-06 4.9125728e-06 -11.916142 0 892914 -11.916142 -11.916142 -3.5043092e-06 -3.9945012e-06 -3.0348316e-06 -3.4835949e-06 -11.916142 0 Loop time of 1.49971 on 1 procs for 653 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9161020285 -11.9161423522 -11.9161423522 Force two-norm initial, final = 0.0382136 3.47026e-09 Force max component initial, final = 0.0232933 1.79291e-09 Final line search alpha, max atom move = 1 1.79291e-09 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 81.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051014 | 0.051014 | 0.051014 | 0.0 | 3.40 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.024703 | 0.024703 | 0.024703 | 0.0 | 1.65 Other | | 0.199 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 892914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892914 -11.9148 -11.9148 15.307747 45.254207 -38.65349 39.322523 -11.9148 0 893000 -11.914822 -11.914822 -0.30735513 -0.21637593 -0.27822288 -0.42746659 -11.914822 0 893100 -11.914822 -11.914822 0.0012581835 0.0043110046 0.00032031563 -0.00085676978 -11.914822 0 893200 -11.914822 -11.914822 6.8171245e-06 0.00061642804 -0.0023228861 0.0017269094 -11.914822 0 893286 -11.914822 -11.914822 -5.1808996e-08 -4.8837537e-07 3.674194e-07 -3.4471017e-08 -11.914822 0 Loop time of 1.03874 on 1 procs for 372 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9148000619 -11.9148224505 -11.9148224505 Force two-norm initial, final = 0.0328293 1.09893e-08 Force max component initial, final = 0.020316 2.42884e-09 Final line search alpha, max atom move = 0.5 1.21442e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87491 | 0.87491 | 0.87491 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046519 | 0.046519 | 0.046519 | 0.0 | 4.48 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.05 Other | | 0.1168 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 893286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893286 -11.910111 -11.910111 51.89218 40.122302 -28.636585 144.19082 -11.910111 0 893300 -11.910333 -11.910333 -5.4781879 -8.6461905 -5.354842 -2.4335313 -11.910333 0 893400 -11.910366 -11.910366 -0.65042545 -1.2134307 -1.9224456 1.1845999 -11.910366 0 893500 -11.910367 -11.910367 -0.20169493 -0.20970955 -0.65072357 0.25534833 -11.910367 0 893600 -11.910367 -11.910367 0.28653685 0.20573888 0.27422446 0.37964721 -11.910367 0 893700 -11.910367 -11.910367 -0.0010582382 -0.0015327042 -0.00044888583 -0.0011931245 -11.910367 0 893800 -11.910367 -11.910367 6.597509e-05 0.00024354005 -5.9740323e-05 1.4125537e-05 -11.910367 0 893900 -11.910367 -11.910367 5.9005115e-07 6.1316538e-07 2.6202938e-07 8.9495868e-07 -11.910367 0 894000 -11.910367 -11.910367 -1.7266317e-09 -1.506814e-09 -2.3890243e-09 -1.2840568e-09 -11.910367 0 894010 -11.910367 -11.910367 4.3989871e-09 5.4061573e-09 4.4104738e-09 3.3803302e-09 -11.910367 0 Loop time of 1.42335 on 1 procs for 724 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101114772 -11.9103667891 -11.9103667891 Force two-norm initial, final = 0.0733594 3.6982e-12 Force max component initial, final = 0.0647366 2.4277e-12 Final line search alpha, max atom move = 1 2.4277e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04688 | 0.04688 | 0.04688 | 0.0 | 3.29 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.06 Other | | 0.1714 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894010 -11.902791 -11.902791 84.124123 31.525439 -17.1797 238.02663 -11.902791 0 894100 -11.903441 -11.903441 1.4079787 3.0301838 -0.6105796 1.8043318 -11.903441 0 894200 -11.903442 -11.903442 0.15139233 0.044307571 0.28065868 0.12921075 -11.903442 0 894300 -11.903442 -11.903442 0.077634043 0.13327836 0.014380885 0.085242883 -11.903442 0 894400 -11.903442 -11.903442 0.0052026147 0.0028665892 -0.0024042948 0.01514555 -11.903442 0 894500 -11.903442 -11.903442 0.0026062526 -0.0072369336 0.010248044 0.0048076472 -11.903442 0 894600 -11.903442 -11.903442 0.0003431872 -0.0009034861 0.001054324 0.00087872375 -11.903442 0 894700 -11.903442 -11.903442 8.5686043e-05 0.00067463517 -0.0012370111 0.00081943408 -11.903442 0 894722 -11.903442 -11.903442 -1.2610778e-06 -2.457283e-06 -6.3681379e-07 -6.8913668e-07 -11.903442 0 Loop time of 1.41255 on 1 procs for 712 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9027907139 -11.9034419516 -11.9034419516 Force two-norm initial, final = 0.116427 7.46714e-08 Force max component initial, final = 0.106892 1.75356e-08 Final line search alpha, max atom move = 0.5 8.7678e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 81.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044901 | 0.044901 | 0.044901 | 0.0 | 3.18 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.2104 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894722 -11.894155 -11.894155 102.84093 17.68458 -9.1374011 299.9756 -11.894155 0 894800 -11.895128 -11.895128 -2.4344585 0.46418739 -4.1189909 -3.648572 -11.895128 0 894900 -11.895135 -11.895135 0.033776225 -0.13335322 0.024043427 0.21063847 -11.895135 0 895000 -11.895135 -11.895135 0.0010487858 -0.0044065242 0.0016453945 0.0059074872 -11.895135 0 895100 -11.895135 -11.895135 -3.0846473e-06 0.00068066143 -0.00087283525 0.00018291987 -11.895135 0 895200 -11.895135 -11.895135 -7.7670292e-07 -1.0364097e-06 -2.6438903e-07 -1.02931e-06 -11.895135 0 895300 -11.895135 -11.895135 -2.2199956e-09 -2.9202416e-08 9.7589e-08 -7.5046571e-08 -11.895135 0 895390 -11.895135 -11.895135 1.5284372e-09 3.8128825e-09 -4.6159186e-10 1.2340209e-09 -11.895135 0 Loop time of 1.29535 on 1 procs for 668 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8941546436 -11.8951350698 -11.8951350698 Force two-norm initial, final = 0.145349 1.82383e-12 Force max component initial, final = 0.134766 1.71401e-12 Final line search alpha, max atom move = 1 1.71401e-12 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 83.42 Neigh | 0.0088973 | 0.0088973 | 0.0088973 | 0.0 | 0.69 Comm | 0.059489 | 0.059489 | 0.059489 | 0.0 | 4.59 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.1454 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 6 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 : 895390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895390 -11.885342 -11.885342 109.04451 5.2627789 -1.6074041 323.47814 -11.885342 0 895400 -11.886243 -11.886243 2.3314886 7.0909603 2.6605563 -2.7570507 -11.886243 0 895500 -11.886452 -11.886452 5.6156219 7.5062224 1.0037695 8.3368737 -11.886452 0 895600 -11.886453 -11.886453 0.1012781 0.23722899 -0.11048509 0.17709039 -11.886453 0 895700 -11.886453 -11.886453 -0.00031846018 -0.0014485275 0.0012840982 -0.00079095125 -11.886453 0 895745 -11.886453 -11.886453 -5.0384896e-07 3.1157692e-06 -9.6106703e-06 4.9833542e-06 -11.886453 0 Loop time of 0.6405 on 1 procs for 355 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8853415964 -11.8864534145 -11.8864534145 Force two-norm initial, final = 0.156345 1.48429e-07 Force max component initial, final = 0.145398 3.06768e-08 Final line search alpha, max atom move = 0.5 1.53384e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52452 | 0.52452 | 0.52452 | 0.0 | 81.89 Neigh | 0.011078 | 0.011078 | 0.011078 | 0.0 | 1.73 Comm | 0.035617 | 0.035617 | 0.035617 | 0.0 | 5.56 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.06 Other | | 0.06879 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 9 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 : 895745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895745 -11.877033 -11.877033 106.36486 -3.6634716 2.263586 320.49447 -11.877033 0 895800 -11.87809 -11.87809 -8.3162334 -19.641924 -7.8685137 2.5617379 -11.87809 0 895900 -11.878102 -11.878102 -0.46339097 -0.44374022 -2.5972104 1.6507777 -11.878102 0 896000 -11.878102 -11.878102 0.23114831 -0.0020523413 0.20586244 0.48963484 -11.878102 0 896100 -11.878103 -11.878103 0.33252425 0.33601727 0.33305558 0.32849989 -11.878103 0 896200 -11.878103 -11.878103 0.0022943717 0.023292728 -0.0029425366 -0.013467076 -11.878103 0 896240 -11.878103 -11.878103 0.0042990441 0.006318167 0.0042961118 0.0022828534 -11.878103 0 Loop time of 1.5677 on 1 procs for 495 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.877033072 -11.8781025232 -11.8781025232 Force two-norm initial, final = 0.154658 5.05854e-06 Force max component initial, final = 0.144136 2.84338e-06 Final line search alpha, max atom move = 1 2.84338e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 81.08 Neigh | 0.018658 | 0.018658 | 0.018658 | 0.0 | 1.19 Comm | 0.088843 | 0.088843 | 0.088843 | 0.0 | 5.67 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.04 Other | | 0.1883 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 7 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 : 896240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896240 -11.869551 -11.869551 98.184308 -9.9555845 4.329589 300.17892 -11.869551 0 896300 -11.870462 -11.870462 -2.2215868 -1.4178969 1.4561667 -6.7030303 -11.870462 0 896400 -11.870475 -11.870475 0.52094677 1.5313146 -1.1608029 1.1923286 -11.870475 0 896500 -11.870478 -11.870478 -0.88614633 -0.89428699 -0.034251328 -1.7299007 -11.870478 0 896600 -11.870478 -11.870478 0.20865308 -0.1578738 0.1480327 0.63580034 -11.870478 0 896700 -11.870478 -11.870478 0.0021718466 0.0027979056 0.0058422517 -0.0021246174 -11.870478 0 896800 -11.870478 -11.870478 4.4482095e-05 2.2756482e-05 4.4486598e-05 6.6203206e-05 -11.870478 0 896900 -11.870478 -11.870478 -3.0353173e-06 -5.3141977e-06 -1.0861744e-05 7.0699901e-06 -11.870478 0 897000 -11.870478 -11.870478 -4.3122648e-07 -7.3854968e-07 9.7365579e-08 -6.5249533e-07 -11.870478 0 897100 -11.870478 -11.870478 3.4880922e-08 5.2213911e-08 5.2632903e-08 -2.04048e-10 -11.870478 0 897157 -11.870478 -11.870478 -1.3470563e-09 -1.0757864e-09 -1.9058116e-09 -1.0595707e-09 -11.870478 0 Loop time of 2.71882 on 1 procs for 917 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8695510144 -11.8704778521 -11.8704778521 Force two-norm initial, final = 0.144651 1.12585e-12 Force max component initial, final = 0.135075 8.57995e-13 Final line search alpha, max atom move = 1 8.57995e-13 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2944 | 2.2944 | 2.2944 | 0.0 | 84.39 Neigh | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.68 Comm | 0.083102 | 0.083102 | 0.083102 | 0.0 | 3.06 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.04 Other | | 0.3213 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 11 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 : 897157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897157 -11.87253 -11.87253 -23.47864 -5.4783487 7.744541 -72.702113 -11.87253 0 897200 -11.872593 -11.872593 1.9791563 2.0903508 2.0740698 1.7730483 -11.872593 0 897300 -11.872597 -11.872597 0.10334409 0.20814083 0.43068715 -0.32879571 -11.872597 0 897400 -11.872597 -11.872597 -0.056234199 -0.0034042749 -0.14152571 -0.023772616 -11.872597 0 897500 -11.872597 -11.872597 -0.03544283 0.00092124112 -0.054316871 -0.052932858 -11.872597 0 897600 -11.872597 -11.872597 -0.00044856356 -0.0026940923 0.0047144338 -0.0033660322 -11.872597 0 897700 -11.872597 -11.872597 5.7396095e-05 0.00036911945 -0.00021054117 1.3610004e-05 -11.872597 0 897800 -11.872597 -11.872597 4.4575248e-06 -4.7814627e-06 1.3986697e-05 4.1673403e-06 -11.872597 0 897872 -11.872597 -11.872597 9.0118872e-07 2.0331437e-06 2.9779757e-06 -2.3075533e-06 -11.872597 0 Loop time of 1.32546 on 1 procs for 715 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.872530223 -11.8725965241 -11.8725965241 Force two-norm initial, final = 0.0352998 2.8567e-09 Force max component initial, final = 0.0327324 1.34053e-09 Final line search alpha, max atom move = 1 1.34053e-09 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044706 | 0.044706 | 0.044706 | 0.0 | 3.37 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1382 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 897872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897872 -11.865176 -11.865176 87.095301 -12.976704 6.6366891 267.62592 -11.865176 0 897900 -11.865855 -11.865855 -3.3460369 -3.8976518 -2.4757572 -3.6647017 -11.865855 0 898000 -11.865907 -11.865907 0.64355087 -0.78623696 1.4148624 1.3020272 -11.865907 0 898100 -11.865907 -11.865907 0.039856448 0.053191319 0.050495288 0.015882736 -11.865907 0 898200 -11.865907 -11.865907 -0.012564577 0.0012606989 -0.039860468 0.00090603707 -11.865907 0 898226 -11.865907 -11.865907 -0.00022055967 0.0005566408 -0.0010911394 -0.00012718036 -11.865907 0 Loop time of 0.755753 on 1 procs for 354 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8651762148 -11.8659074217 -11.8659074217 Force two-norm initial, final = 0.128833 2.58675e-06 Force max component initial, final = 0.120474 4.91401e-07 Final line search alpha, max atom move = 1 4.91401e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63632 | 0.63632 | 0.63632 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.02 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.05 Other | | 0.09606 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898226 -11.859634 -11.859634 73.121567 -16.129319 6.4804178 229.0136 -11.859634 0 898300 -11.860178 -11.860178 0.90536101 4.6703494 -1.9058264 -0.048439964 -11.860178 0 898400 -11.860182 -11.860182 0.70680137 1.1848867 0.30949695 0.6260205 -11.860182 0 898500 -11.860182 -11.860182 0.0011323158 0.0073469167 -0.0019789431 -0.0019710263 -11.860182 0 898589 -11.860182 -11.860182 -7.7872095e-08 -7.1041929e-07 9.746993e-08 3.7933308e-07 -11.860182 0 Loop time of 0.66905 on 1 procs for 363 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8596344219 -11.8601817292 -11.8601817292 Force two-norm initial, final = 0.110422 1.52306e-08 Force max component initial, final = 0.103143 2.92402e-09 Final line search alpha, max atom move = 0.5 1.46201e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 83.02 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.60 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.08424 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 4 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 : 898589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898589 -11.855042 -11.855042 59.933506 -15.91007 4.8338985 190.87669 -11.855042 0 898600 -11.855352 -11.855352 -12.267486 -14.208269 -11.956493 -10.637697 -11.855352 0 898700 -11.855427 -11.855427 -0.05065883 -0.12431187 0.01706029 -0.044724912 -11.855427 0 898800 -11.855428 -11.855428 0.0068400009 0.05239374 0.0074086839 -0.039282422 -11.855428 0 898900 -11.855428 -11.855428 -0.00049334476 -0.0030657188 0.0010062561 0.0005794284 -11.855428 0 898944 -11.855428 -11.855428 -4.4505747e-07 7.9591178e-05 -4.1891841e-05 -3.9034509e-05 -11.855428 0 Loop time of 0.904601 on 1 procs for 355 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.855041611 -11.8554275475 -11.8554275475 Force two-norm initial, final = 0.0920573 1.15107e-07 Force max component initial, final = 0.0860037 3.58762e-08 Final line search alpha, max atom move = 0.5 1.79381e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75202 | 0.75202 | 0.75202 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032712 | 0.032712 | 0.032712 | 0.0 | 3.62 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Other | | 0.1194 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898944 -11.851378 -11.851378 47.761058 -13.961603 4.3562631 152.88851 -11.851378 0 899000 -11.851624 -11.851624 2.3515985 -0.66911428 0.41140576 7.312504 -11.851624 0 899100 -11.851628 -11.851628 0.18060284 0.68120623 -0.4728019 0.3334042 -11.851628 0 899200 -11.851628 -11.851628 0.034735684 0.068347532 0.058370339 -0.022510821 -11.851628 0 899300 -11.851628 -11.851628 -9.9197609e-05 0.00084025935 -0.0010149961 -0.00012285604 -11.851628 0 899309 -11.851628 -11.851628 -0.00014760779 -0.00013043294 -0.00015358418 -0.00015880624 -11.851628 0 Loop time of 0.601495 on 1 procs for 365 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8513780258 -11.8516284238 -11.8516284238 Force two-norm initial, final = 0.0737481 4.94883e-07 Force max component initial, final = 0.0689125 9.56237e-08 Final line search alpha, max atom move = 0.5 4.78119e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49937 | 0.49937 | 0.49937 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 3.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.06 Other | | 0.08054 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 899309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899309 -11.848607 -11.848607 36.444547 -10.763639 3.8331476 116.26413 -11.848607 0 899400 -11.848752 -11.848752 0.80124642 2.2592567 -0.43045007 0.57493263 -11.848752 0 899500 -11.848753 -11.848753 0.0045678945 0.44858295 -0.16179097 -0.2730883 -11.848753 0 899600 -11.848753 -11.848753 0.1389436 0.22461645 0.25634558 -0.064131237 -11.848753 0 899700 -11.848753 -11.848753 -0.014295553 -0.016537711 -0.013183314 -0.013165633 -11.848753 0 899800 -11.848753 -11.848753 0.0012380948 0.0031370714 -0.00063909084 0.001216304 -11.848753 0 899900 -11.848753 -11.848753 0.00027545571 0.0011374808 -0.0012229112 0.00091179755 -11.848753 0 900000 -11.848753 -11.848753 -1.3561427e-05 -5.7725445e-05 3.7095661e-05 -2.0054498e-05 -11.848753 0 900021 -11.848753 -11.848753 -2.7266123e-08 -5.0538381e-07 4.3458148e-07 -1.0996041e-08 -11.848753 0 Loop time of 1.38414 on 1 procs for 712 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8486066514 -11.8487525938 -11.8487525938 Force two-norm initial, final = 0.0560391 5.89773e-09 Force max component initial, final = 0.0524202 1.13742e-09 Final line search alpha, max atom move = 0.5 5.68709e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 81.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 3.20 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.2163 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900021 -11.846698 -11.846698 24.750064 -8.1767173 2.3725381 80.054372 -11.846698 0 900100 -11.846768 -11.846768 -0.55692985 -1.2192576 -0.18814326 -0.26338872 -11.846768 0 900200 -11.846768 -11.846768 0.083053159 0.017544333 0.1950054 0.036609742 -11.846768 0 900300 -11.846768 -11.846768 -0.0019711114 -0.00069548796 -0.00036553376 -0.0048523126 -11.846768 0 900400 -11.846768 -11.846768 -5.4454411e-06 -4.0058046e-05 2.3773126e-05 -5.1402989e-08 -11.846768 0 900500 -11.846768 -11.846768 -6.3690734e-07 -1.7166848e-07 -1.9230549e-06 1.8400133e-07 -11.846768 0 900600 -11.846768 -11.846768 -1.7513649e-09 3.2784768e-09 -2.5667342e-09 -5.9658373e-09 -11.846768 0 900619 -11.846768 -11.846768 -2.5865057e-09 -1.9991491e-09 -4.3932455e-09 -1.3671225e-09 -11.846768 0 Loop time of 1.51468 on 1 procs for 598 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8466977571 -11.846767828 -11.846767828 Force two-norm initial, final = 0.0385892 2.87728e-12 Force max component initial, final = 0.0361027 1.98154e-12 Final line search alpha, max atom move = 1 1.98154e-12 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 81.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090696 | 0.090696 | 0.090696 | 0.0 | 5.99 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1885 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 900619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900619 -11.845624 -11.845624 14.167106 -3.7332776 1.1249534 45.109643 -11.845624 0 900700 -11.845646 -11.845646 0.0094719977 0.052578098 0.48496449 -0.5091266 -11.845646 0 900800 -11.845647 -11.845647 -0.25485718 -0.24085601 -0.2892531 -0.23446244 -11.845647 0 900900 -11.845647 -11.845647 0.034459247 0.036173922 0.16166884 -0.09446502 -11.845647 0 901000 -11.845647 -11.845647 -0.020578736 -0.063956973 -0.059581282 0.061802046 -11.845647 0 901100 -11.845647 -11.845647 0.0098229022 0.01304463 0.013493665 0.0029304115 -11.845647 0 901200 -11.845647 -11.845647 -6.7068362e-05 -5.3176437e-05 -5.0910049e-05 -9.71186e-05 -11.845647 0 901300 -11.845647 -11.845647 1.1528161e-07 -2.2304766e-07 -1.8591629e-07 7.5480879e-07 -11.845647 0 901400 -11.845647 -11.845647 2.5537119e-08 9.5577538e-08 2.6979971e-09 -2.1664178e-08 -11.845647 0 901500 -11.845647 -11.845647 1.0984975e-10 1.0204977e-10 3.3224137e-11 1.9427535e-10 -11.845647 0 901545 -11.845647 -11.845647 -2.5428882e-10 -3.4550947e-10 5.6716418e-11 -4.740734e-10 -11.845647 0 Loop time of 1.64654 on 1 procs for 926 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.845624157 -11.8456466216 -11.8456466216 Force two-norm initial, final = 0.021689 2.81974e-13 Force max component initial, final = 0.0203467 2.13832e-13 Final line search alpha, max atom move = 1 2.13832e-13 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063871 | 0.063871 | 0.063871 | 0.0 | 3.88 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1926 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 901545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901545 -11.845382 -11.845382 3.5028627 -0.71223982 0.56347944 10.657348 -11.845382 0 901600 -11.845383 -11.845383 -0.067867222 -0.058160701 -0.048050013 -0.097390953 -11.845383 0 901700 -11.845383 -11.845383 -0.00028277225 -0.00056814152 -0.00024137758 -3.8797663e-05 -11.845383 0 901800 -11.845383 -11.845383 -4.5229955e-06 -1.0252311e-06 -2.7960735e-06 -9.747682e-06 -11.845383 0 901900 -11.845383 -11.845383 -6.1204193e-07 -6.5662318e-07 -5.8734872e-07 -5.9215388e-07 -11.845383 0 902000 -11.845383 -11.845383 7.3650961e-08 6.1069311e-08 7.4690757e-08 8.5192815e-08 -11.845383 0 902100 -11.845383 -11.845383 -2.2855605e-10 -1.7273785e-09 6.5963336e-09 -5.5546233e-09 -11.845383 0 902159 -11.845383 -11.845383 3.9006618e-10 4.6764757e-10 3.8245182e-10 3.2009916e-10 -11.845383 0 Loop time of 1.13042 on 1 procs for 614 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8453817476 -11.8453830377 -11.8453830377 Force two-norm initial, final = 0.00512782 3.97364e-13 Force max component initial, final = 0.00480745 2.10958e-13 Final line search alpha, max atom move = 1 2.10958e-13 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97552 | 0.97552 | 0.97552 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049454 | 0.049454 | 0.049454 | 0.0 | 4.37 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.1046 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 902159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902159 -11.845962 -11.845962 -6.4052204 2.5845095 0.27384343 -22.074014 -11.845962 0 902200 -11.845967 -11.845967 -0.29147578 -0.85793176 0.21519251 -0.2316881 -11.845967 0 902300 -11.845967 -11.845967 -0.024126073 -0.027344984 -0.013457743 -0.031575492 -11.845967 0 902398 -11.845967 -11.845967 -0.00036150248 -0.00057035219 0.00093728355 -0.0014514388 -11.845967 0 Loop time of 0.51343 on 1 procs for 239 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 = -11.8459617688 -11.8459674997 -11.8459674997 Force two-norm initial, final = 0.0106684 8.41956e-07 Force max component initial, final = 0.00995766 6.5475e-07 Final line search alpha, max atom move = 1 6.5475e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44018 | 0.44018 | 0.44018 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 2.72 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.05 Other | | 0.05901 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 902398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902398 -11.847369 -11.847369 -16.295694 6.6418415 -0.89968646 -54.629236 -11.847369 0 902400 -11.847372 -11.847372 -12.375075 -19.61459 -17.523043 0.012409158 -11.847372 0 902500 -11.847404 -11.847404 0.0067839389 -0.002075845 -0.036822551 0.059250213 -11.847404 0 902600 -11.847404 -11.847404 -0.0020717829 0.000352664 -0.0036068152 -0.0029611975 -11.847404 0 902700 -11.847404 -11.847404 7.9213995e-05 0.00016422538 0.00013145036 -5.8033753e-05 -11.847404 0 902753 -11.847404 -11.847404 -7.9215935e-10 1.1885409e-07 -1.0457558e-07 -1.665498e-08 -11.847404 0 Loop time of 1.15242 on 1 procs for 355 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8473692349 -11.8474044065 -11.8474044065 Force two-norm initial, final = 0.0263757 9.35935e-10 Force max component initial, final = 0.0246423 1.93522e-10 Final line search alpha, max atom move = 0.5 9.67611e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97813 | 0.97813 | 0.97813 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062541 | 0.062541 | 0.062541 | 0.0 | 5.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.04 Other | | 0.1112 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67986 ave 67986 max 67986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67986 Ave neighs/atom = 586.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902753 -11.849624 -11.849624 -27.117815 7.8654686 -2.5339327 -86.68498 -11.849624 0 902800 -11.849709 -11.849709 -2.4336988 2.3170556 -3.9868198 -5.631332 -11.849709 0 902900 -11.849714 -11.849714 -0.13044122 -0.0046431276 -1.169364 0.78268342 -11.849714 0 903000 -11.849714 -11.849714 -0.015633968 -0.11056122 0.049578793 0.014080523 -11.849714 0 903100 -11.849714 -11.849714 -0.0055740791 -0.012641144 0.032755258 -0.036836351 -11.849714 0 903200 -11.849714 -11.849714 -0.00062203786 -0.0015181368 -0.00054411276 0.00019613602 -11.849714 0 903300 -11.849714 -11.849714 -3.4494778e-05 1.246555e-06 -3.5262719e-05 -6.946817e-05 -11.849714 0 903400 -11.849714 -11.849714 6.7327999e-07 5.2378702e-07 9.0374782e-07 5.9230512e-07 -11.849714 0 903500 -11.849714 -11.849714 -2.3723652e-08 -7.4679167e-09 -4.7381759e-08 -1.6321281e-08 -11.849714 0 903600 -11.849714 -11.849714 8.0060983e-10 2.3441031e-10 1.0318195e-09 1.1355997e-09 -11.849714 0 903606 -11.849714 -11.849714 9.5014412e-10 1.3023824e-09 5.5446541e-10 9.9358456e-10 -11.849714 0 Loop time of 2.04263 on 1 procs for 853 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8496240438 -11.8497139748 -11.8497139748 Force two-norm initial, final = 0.0417353 8.73278e-13 Force max component initial, final = 0.0390976 5.87295e-13 Final line search alpha, max atom move = 1 5.87295e-13 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7581 | 1.7581 | 1.7581 | 0.0 | 86.07 Neigh | 0.006043 | 0.006043 | 0.006043 | 0.0 | 0.30 Comm | 0.054322 | 0.054322 | 0.054322 | 0.0 | 2.66 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.223 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 5 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 : 903606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903606 -11.852754 -11.852754 -37.421749 9.4532578 -3.9531567 -117.76535 -11.852754 0 903700 -11.852921 -11.852921 1.0612774 3.6484049 -1.0098274 0.54525464 -11.852921 0 903800 -11.852923 -11.852923 -0.10951884 -0.35878393 0.41172272 -0.38149532 -11.852923 0 903900 -11.852923 -11.852923 -0.069040716 -0.36299646 -0.059929822 0.21580413 -11.852923 0 904000 -11.852923 -11.852923 -0.0076730418 -0.0011924406 -0.0082573793 -0.013569306 -11.852923 0 904100 -11.852923 -11.852923 0.00077640289 0.0056659204 0.00026205935 -0.0035987711 -11.852923 0 904200 -11.852923 -11.852923 0.00092912614 0.0012260162 0.00058655156 0.0009748107 -11.852923 0 904300 -11.852923 -11.852923 9.1331273e-06 1.9539245e-05 -8.3209665e-05 9.1069803e-05 -11.852923 0 904312 -11.852923 -11.852923 -5.449333e-07 -1.3312364e-06 7.4495544e-07 -1.0485189e-06 -11.852923 0 Loop time of 1.95632 on 1 procs for 706 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8527536393 -11.8529231177 -11.8529231177 Force two-norm initial, final = 0.0566823 6.45989e-09 Force max component initial, final = 0.0531058 1.14992e-09 Final line search alpha, max atom move = 0.5 5.74961e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6691 | 1.6691 | 1.6691 | 0.0 | 85.32 Neigh | 0.045418 | 0.045418 | 0.045418 | 0.0 | 2.32 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 2.32 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.1953 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 14 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 : 904312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904312 -11.85679 -11.85679 -46.779603 11.755183 -4.2135699 -147.88042 -11.85679 0 904400 -11.857057 -11.857057 4.8806206 2.8389453 6.3730518 5.4298647 -11.857057 0 904500 -11.857062 -11.857062 1.3901758 1.2587575 1.7238655 1.1879045 -11.857062 0 904600 -11.857063 -11.857063 -0.2216416 0.22790812 0.1703558 -1.0631887 -11.857063 0 904700 -11.857063 -11.857063 0.10017294 0.096174175 0.093276506 0.11106814 -11.857063 0 904800 -11.857063 -11.857063 -0.003943243 -0.00040702286 -0.0026103998 -0.0088123062 -11.857063 0 904900 -11.857063 -11.857063 -0.0019515733 -0.0029504776 -0.0025475211 -0.00035672123 -11.857063 0 905000 -11.857063 -11.857063 0.0005711378 -0.0009692201 -0.0028745066 0.0055571401 -11.857063 0 905031 -11.857063 -11.857063 2.3369942e-06 1.4668334e-05 -4.4823159e-06 -3.1750358e-06 -11.857063 0 Loop time of 1.57682 on 1 procs for 719 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8567896089 -11.8570626606 -11.8570626606 Force two-norm initial, final = 0.0711984 3.23661e-07 Force max component initial, final = 0.0666687 7.66414e-08 Final line search alpha, max atom move = 0.5 3.83207e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 82.82 Neigh | 0.024656 | 0.024656 | 0.024656 | 0.0 | 1.56 Comm | 0.0493 | 0.0493 | 0.0493 | 0.0 | 3.13 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.196 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 19 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 : 905031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905031 -11.861764 -11.861764 -56.618938 12.495905 -5.4835952 -176.86912 -11.861764 0 905100 -11.862158 -11.862158 0.25683812 1.7489171 0.057661411 -1.0360641 -11.862158 0 905200 -11.862164 -11.862164 0.020075805 -0.10246627 0.17398283 -0.011289146 -11.862164 0 905300 -11.862164 -11.862164 0.080897453 0.061000214 0.218124 -0.036431859 -11.862164 0 905400 -11.862164 -11.862164 0.0027663155 0.0060833342 0.014868241 -0.012652629 -11.862164 0 905500 -11.862164 -11.862164 -0.0047974431 -0.0027906129 -0.005677082 -0.0059246344 -11.862164 0 905560 -11.862164 -11.862164 0.00049948469 3.1231678e-05 -0.00070502711 0.0021722495 -11.862164 0 Loop time of 1.10253 on 1 procs for 529 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8617636474 -11.862163827 -11.862163827 Force two-norm initial, final = 0.0851709 1.04877e-06 Force max component initial, final = 0.0797116 9.78995e-07 Final line search alpha, max atom move = 1 9.78995e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9438 | 0.9438 | 0.9438 | 0.0 | 85.60 Neigh | 0.01904 | 0.01904 | 0.01904 | 0.0 | 1.73 Comm | 0.035273 | 0.035273 | 0.035273 | 0.0 | 3.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1037 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 15 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 : 905560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905560 -11.867695 -11.867695 -65.668667 12.102152 -5.7639838 -203.34417 -11.867695 0 905600 -11.868208 -11.868208 -2.597102 -3.1827484 -3.7488218 -0.85973562 -11.868208 0 905700 -11.868238 -11.868238 -0.95926534 -0.065165955 -0.96928191 -1.8433482 -11.868238 0 905800 -11.868238 -11.868238 0.0045203327 0.0027447841 0.0069208755 0.0038953384 -11.868238 0 905900 -11.868238 -11.868238 4.4967811e-05 -8.8979822e-05 0.00016296116 6.0922092e-05 -11.868238 0 905981 -11.868238 -11.868238 5.8189391e-06 9.2164311e-06 1.8978562e-06 6.34253e-06 -11.868238 0 Loop time of 0.978903 on 1 procs for 421 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8676952757 -11.8682382712 -11.8682382712 Force two-norm initial, final = 0.0979564 6.04911e-09 Force max component initial, final = 0.0916074 4.1499e-09 Final line search alpha, max atom move = 1 4.1499e-09 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80828 | 0.80828 | 0.80828 | 0.0 | 82.57 Neigh | 0.026825 | 0.026825 | 0.026825 | 0.0 | 2.74 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 3.01 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.05 Other | | 0.1137 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 20 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 : 905981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905981 -11.874555 -11.874555 -74.52263 10.467335 -5.4296408 -228.60558 -11.874555 0 906000 -11.875148 -11.875148 -6.3340481 -13.044732 1.5622287 -7.519641 -11.875148 0 906100 -11.875251 -11.875251 1.5454858 0.3028053 1.9018088 2.4318432 -11.875251 0 906200 -11.875252 -11.875252 -0.39655077 0.26092023 -1.0909427 -0.35962981 -11.875252 0 906300 -11.875252 -11.875252 -0.12705911 0.11931013 -0.1188536 -0.38163386 -11.875252 0 906400 -11.875252 -11.875252 0.0054281502 0.028155989 -0.042488836 0.030617298 -11.875252 0 906500 -11.875252 -11.875252 -7.5646006e-05 -0.00016584265 0.0002857271 -0.00034682248 -11.875252 0 906600 -11.875252 -11.875252 6.5470464e-07 1.9511866e-07 -1.4846422e-06 3.2536375e-06 -11.875252 0 906700 -11.875252 -11.875252 -1.2619467e-07 1.1923526e-07 -3.0578408e-07 -1.920352e-07 -11.875252 0 906792 -11.875252 -11.875252 -2.1866896e-10 -2.3966646e-10 -3.6855202e-10 -4.7788388e-11 -11.875252 0 Loop time of 1.99638 on 1 procs for 811 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8745552547 -11.8752519877 -11.8752519877 Force two-norm initial, final = 0.110053 2.71164e-13 Force max component initial, final = 0.102941 1.65884e-13 Final line search alpha, max atom move = 1 1.65884e-13 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 86.62 Neigh | 0.014065 | 0.014065 | 0.014065 | 0.0 | 0.70 Comm | 0.080797 | 0.080797 | 0.080797 | 0.0 | 4.05 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.04 Other | | 0.1712 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 13 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 : 906792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906792 -11.882234 -11.882234 -80.860066 7.3339613 -4.7297665 -245.18439 -11.882234 0 906800 -11.882792 -11.882792 7.9168539 11.736404 24.638432 -12.624274 -11.882792 0 906900 -11.883053 -11.883053 -2.228655 -5.5765961 -1.127333 0.017964193 -11.883053 0 907000 -11.883054 -11.883054 0.35453736 0.68432924 0.08411156 0.29517128 -11.883054 0 907100 -11.883054 -11.883054 -0.08351706 -0.10301856 -0.30611682 0.1585842 -11.883054 0 907200 -11.883054 -11.883054 0.042230065 0.01166954 0.070578031 0.044442625 -11.883054 0 907300 -11.883054 -11.883054 -0.0026424561 -0.00041844949 -0.0087443019 0.0012353832 -11.883054 0 907381 -11.883054 -11.883054 2.9606875e-05 4.9531516e-05 7.1813659e-06 3.2107743e-05 -11.883054 0 Loop time of 1.56803 on 1 procs for 589 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.882233789 -11.8830543726 -11.8830543726 Force two-norm initial, final = 0.118153 2.90039e-08 Force max component initial, final = 0.11035 2.22786e-08 Final line search alpha, max atom move = 1 2.22786e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 84.73 Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 0.89 Comm | 0.047706 | 0.047706 | 0.047706 | 0.0 | 3.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.04 Other | | 0.177 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 907381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907381 -11.890429 -11.890429 -83.724501 2.6707945 -1.9670435 -251.87725 -11.890429 0 907400 -11.891183 -11.891183 -7.6124917 -20.143468 8.9904196 -11.684427 -11.891183 0 907500 -11.891314 -11.891314 0.078273509 -0.31731552 0.21223683 0.33989923 -11.891314 0 907600 -11.891315 -11.891315 0.059132735 0.073504304 0.075792104 0.028101797 -11.891315 0 907700 -11.891315 -11.891315 -0.00072262413 -0.00059861378 0.010856617 -0.012425876 -11.891315 0 907800 -11.891315 -11.891315 0.0031629992 0.0040000184 0.0049751357 0.00051384345 -11.891315 0 907900 -11.891315 -11.891315 -1.3265855e-06 7.4425515e-06 -7.2834842e-06 -4.1388237e-06 -11.891315 0 908000 -11.891315 -11.891315 -5.9835727e-07 -4.1684581e-07 -7.0758619e-07 -6.7063981e-07 -11.891315 0 908087 -11.891315 -11.891315 3.0542385e-10 -1.5149908e-10 -9.7988647e-10 2.0476571e-09 -11.891315 0 Loop time of 2.07415 on 1 procs for 706 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8904291972 -11.8913147542 -11.8913147542 Force two-norm initial, final = 0.121497 9.03054e-12 Force max component initial, final = 0.113303 2.45873e-12 Final line search alpha, max atom move = 0.5 1.22936e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6949 | 1.6949 | 1.6949 | 0.0 | 81.71 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 1.27 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 5.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.04 Other | | 0.2364 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 22 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 : 908087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908087 -11.898616 -11.898616 -82.744377 -5.5538624 0.73891297 -243.41818 -11.898616 0 908100 -11.899309 -11.899309 -0.18637973 97.207041 -41.841391 -55.924789 -11.899309 0 908200 -11.899449 -11.899449 -0.67578644 1.8042067 -6.3471449 2.5155789 -11.899449 0 908300 -11.89945 -11.89945 0.38317414 -0.05042275 0.75064094 0.44930422 -11.89945 0 908400 -11.89945 -11.89945 -0.041349043 0.61008926 -0.34634451 -0.38779188 -11.89945 0 908500 -11.89945 -11.89945 -0.013849561 0.044132567 -0.16221727 0.076536022 -11.89945 0 908600 -11.89945 -11.89945 -0.0078212028 0.001418802 -0.025496412 0.00061400201 -11.89945 0 908700 -11.89945 -11.89945 -0.0033780291 -0.019161408 0.0021356152 0.0068917057 -11.89945 0 908800 -11.89945 -11.89945 -4.5114446e-07 -4.5124834e-05 1.4666178e-05 2.9105223e-05 -11.89945 0 908811 -11.89945 -11.89945 3.2637302e-07 -3.419396e-06 6.7837092e-06 -2.3851941e-06 -11.89945 0 Loop time of 1.55209 on 1 procs for 724 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8986159355 -11.8994501608 -11.8994501608 Force two-norm initial, final = 0.117556 1.09412e-07 Force max component initial, final = 0.109439 2.05887e-08 Final line search alpha, max atom move = 0.5 1.02944e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 83.23 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 1.59 Comm | 0.058665 | 0.058665 | 0.058665 | 0.0 | 3.78 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.176 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 20 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 : 908811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908811 -11.905929 -11.905929 -73.387037 -15.739594 7.3192979 -211.74082 -11.905929 0 908900 -11.906553 -11.906553 -3.7480728 -3.0937601 -8.2885552 0.13809694 -11.906553 0 909000 -11.906555 -11.906555 1.1892041 1.5584743 1.2993302 0.70980789 -11.906555 0 909100 -11.906555 -11.906555 0.10606559 -0.0032715256 0.22276005 0.098708257 -11.906555 0 909200 -11.906555 -11.906555 -0.0091744833 -0.00077434176 0.00080274776 -0.027551856 -11.906555 0 909300 -11.906555 -11.906555 0.0047645735 0.0053342386 0.0055719899 0.0033874919 -11.906555 0 909400 -11.906555 -11.906555 1.3158562e-06 -3.3789274e-05 -3.5886914e-05 7.3623757e-05 -11.906555 0 909500 -11.906555 -11.906555 -7.3359685e-06 -6.6921743e-06 -6.4651909e-06 -8.8505403e-06 -11.906555 0 909517 -11.906555 -11.906555 -6.9070422e-09 -9.0888692e-07 8.2176878e-07 6.639701e-08 -11.906555 0 Loop time of 1.90075 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9059289274 -11.9065549629 -11.9065549629 Force two-norm initial, final = 0.10259 2.35901e-09 Force max component initial, final = 0.0951487 5.37759e-10 Final line search alpha, max atom move = 0.5 2.68879e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 81.81 Neigh | 0.0097253 | 0.0097253 | 0.0097253 | 0.0 | 0.51 Comm | 0.076874 | 0.076874 | 0.076874 | 0.0 | 4.04 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.2582 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 9 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 : 909517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909517 -11.911236 -11.911236 -51.526667 -25.211751 17.315664 -146.68391 -11.911236 0 909600 -11.911535 -11.911535 3.3172809 5.4643481 -0.65971261 5.1472072 -11.911535 0 909700 -11.91154 -11.91154 -0.75599004 -1.5142369 0.58364657 -1.3373798 -11.91154 0 909800 -11.91154 -11.91154 -0.02953588 -0.39030161 0.33157417 -0.029880198 -11.91154 0 909900 -11.911541 -11.911541 -0.037651255 -0.037658876 0.070352665 -0.14564755 -11.911541 0 910000 -11.911541 -11.911541 0.00075807116 0.0035428236 0.0022929317 -0.0035615419 -11.911541 0 910100 -11.911541 -11.911541 0.00064737695 0.0008581107 -0.00084694879 0.0019309689 -11.911541 0 910200 -11.911541 -11.911541 -0.00010649892 -0.00011568303 -8.2976551e-05 -0.00012083719 -11.911541 0 910231 -11.911541 -11.911541 2.0766507e-06 3.8951123e-06 -1.8337906e-06 4.1686304e-06 -11.911541 0 Loop time of 1.87138 on 1 procs for 714 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9112364403 -11.9115405938 -11.9115405938 Force two-norm initial, final = 0.0724223 1.33332e-08 Force max component initial, final = 0.0658866 3.02148e-09 Final line search alpha, max atom move = 0.5 1.51074e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5768 | 1.5768 | 1.5768 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087284 | 0.087284 | 0.087284 | 0.0 | 4.66 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.2064 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 910231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910231 -11.913508 -11.913508 -22.279279 -34.87235 28.116123 -60.081609 -11.913508 0 910300 -11.913558 -11.913558 0.31543332 1.4791077 -0.88286688 0.3500591 -11.913558 0 910400 -11.913558 -11.913558 0.023990716 0.14481578 -0.037017733 -0.035825898 -11.913558 0 910500 -11.913558 -11.913558 0.00046486854 0.00012111276 0.00089038485 0.00038310802 -11.913558 0 910594 -11.913558 -11.913558 -4.5707984e-08 -1.1048855e-07 8.2720069e-09 -3.4907413e-08 -11.913558 0 Loop time of 0.688724 on 1 procs for 363 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9135080651 -11.9135580616 -11.9135580616 Force two-norm initial, final = 0.0354068 1.69436e-09 Force max component initial, final = 0.0269794 3.15878e-10 Final line search alpha, max atom move = 0.5 1.57939e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57531 | 0.57531 | 0.57531 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.61 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.05 Other | | 0.08814 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 910594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910594 -11.912471 -11.912471 10.674346 -41.010986 37.723918 35.310105 -11.912471 0 910600 -11.912485 -11.912485 -1.9754123 -1.6900397 -4.9075231 0.67132575 -11.912485 0 910700 -11.91249 -11.91249 -0.29425417 -0.5472096 0.12833797 -0.46389089 -11.91249 0 910800 -11.91249 -11.91249 -0.030788761 -0.0066448362 -0.01313058 -0.072590868 -11.91249 0 910900 -11.91249 -11.91249 -0.00079648154 0.0032729193 -0.0051430088 -0.00051935504 -11.91249 0 910921 -11.91249 -11.91249 0.0030348676 0.010912233 -0.00068388859 -0.0011237418 -11.91249 0 Loop time of 0.682379 on 1 procs for 327 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9124714044 -11.9124903263 -11.9124903263 Force two-norm initial, final = 0.0303229 5.10364e-06 Force max component initial, final = 0.0184137 4.9006e-06 Final line search alpha, max atom move = 1 4.9006e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60723 | 0.60723 | 0.60723 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 2.81 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.05553 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 910921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910921 -11.908828 -11.908828 38.538584 -43.432118 44.258764 114.7891 -11.908828 0 911000 -11.908992 -11.908992 1.7166361 -2.7933765 2.1787377 5.7645471 -11.908992 0 911100 -11.908995 -11.908995 0.23672241 0.30576695 0.1523821 0.25201819 -11.908995 0 911200 -11.908995 -11.908995 0.061356166 0.0079146228 0.19758058 -0.021426701 -11.908995 0 911300 -11.908995 -11.908995 -0.00038358546 -0.00469545 -0.0037748516 0.0073195452 -11.908995 0 911400 -11.908995 -11.908995 0.00031983844 -0.00041303954 -0.00062110517 0.00199366 -11.908995 0 911472 -11.908995 -11.908995 0.00099032979 0.00062433213 0.00027216039 0.0020744968 -11.908995 0 Loop time of 1.42169 on 1 procs for 551 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9088277095 -11.9089949942 -11.9089949942 Force two-norm initial, final = 0.0622918 1.09122e-06 Force max component initial, final = 0.0515425 9.31431e-07 Final line search alpha, max atom move = 1 9.31431e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1969 | 1.1969 | 1.1969 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053128 | 0.053128 | 0.053128 | 0.0 | 3.74 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.04 Other | | 0.171 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911472 -11.903774 -11.903774 58.456144 -39.33053 45.88126 168.8177 -11.903774 0 911500 -11.904086 -11.904086 -9.0893646 -13.798843 28.662278 -42.131529 -11.904086 0 911600 -11.904106 -11.904106 -0.24650466 -0.816479 -0.62441554 0.70138056 -11.904106 0 911700 -11.904106 -11.904106 0.14185869 0.21091701 0.19631423 0.018344826 -11.904106 0 911800 -11.904106 -11.904106 -0.0066227316 -0.0089850815 0.044785189 -0.055668303 -11.904106 0 911900 -11.904106 -11.904106 0.00087350869 0.0001428624 -0.001124221 0.0036018847 -11.904106 0 912000 -11.904106 -11.904106 0.00014961264 2.6575474e-05 4.9315134e-05 0.00037294733 -11.904106 0 912100 -11.904106 -11.904106 5.4207689e-05 1.3402083e-05 5.1544376e-05 9.7676608e-05 -11.904106 0 912200 -11.904106 -11.904106 -1.7872049e-05 -2.4023074e-05 2.4678873e-06 -3.2060962e-05 -11.904106 0 912300 -11.904106 -11.904106 2.6941741e-06 4.2700155e-06 3.1151792e-06 6.9732758e-07 -11.904106 0 912400 -11.904106 -11.904106 1.4561658e-07 -6.7609384e-08 9.3660391e-08 4.1079873e-07 -11.904106 0 912500 -11.904106 -11.904106 -9.027678e-09 -5.4105077e-09 -1.7597115e-08 -4.0754117e-09 -11.904106 0 912600 -11.904106 -11.904106 -6.0385038e-10 -2.4798806e-09 -1.8544802e-10 8.5377752e-10 -11.904106 0 912607 -11.904106 -11.904106 1.2427407e-10 1.8696072e-10 7.292853e-10 -5.4342381e-10 -11.904106 0 Loop time of 2.47774 on 1 procs for 1135 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9037744601 -11.9041060989 -11.9041060989 Force two-norm initial, final = 0.0860065 7.91657e-13 Force max component initial, final = 0.0758167 3.27583e-13 Final line search alpha, max atom move = 0.5 1.63791e-13 Iterations, force evaluations = 1135 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1494 | 2.1494 | 2.1494 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084455 | 0.084455 | 0.084455 | 0.0 | 3.41 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.05 Other | | 0.2424 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912607 -11.898363 -11.898363 63.187693 -37.669635 42.801841 184.43087 -11.898363 0 912700 -11.898758 -11.898758 0.14134543 -0.066779484 0.2530852 0.23773056 -11.898758 0 912800 -11.898759 -11.898759 0.01218511 -0.071056949 0.022287969 0.085324309 -11.898759 0 912900 -11.898759 -11.898759 0.00067643115 0.00074161337 9.3677951e-05 0.0011940021 -11.898759 0 913000 -11.898759 -11.898759 3.8118568e-05 9.7129965e-06 6.2807765e-06 9.836193e-05 -11.898759 0 913090 -11.898759 -11.898759 5.0624486e-07 1.0463351e-06 -5.5907913e-07 1.0314787e-06 -11.898759 0 Loop time of 1.48604 on 1 procs for 483 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8983632181 -11.8987586525 -11.8987586525 Force two-norm initial, final = 0.0928825 7.08169e-10 Force max component initial, final = 0.0828525 4.70268e-10 Final line search alpha, max atom move = 1 4.70268e-10 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 85.23 Neigh | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.14 Comm | 0.075446 | 0.075446 | 0.075446 | 0.0 | 5.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.04 Other | | 0.1413 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 2 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 : 913090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913090 -11.893251 -11.893251 61.534973 -32.368032 37.533151 179.4398 -11.893251 0 913100 -11.893549 -11.893549 14.944377 33.170699 5.2134009 6.4490316 -11.893549 0 913200 -11.893622 -11.893622 0.06760943 0.045736546 0.14739393 0.0096978152 -11.893622 0 913300 -11.893622 -11.893622 -0.012098244 -0.019040395 -0.00011593262 -0.017138403 -11.893622 0 913400 -11.893622 -11.893622 0.00018694703 0.0035654716 0.0051849148 -0.0081895454 -11.893622 0 913445 -11.893622 -11.893622 0.00010380867 0.00023579968 0.00012585532 -5.0228977e-05 -11.893622 0 Loop time of 1.09645 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932511646 -11.8936219826 -11.8936219826 Force two-norm initial, final = 0.0895937 5.46288e-07 Force max component initial, final = 0.0806362 1.06009e-07 Final line search alpha, max atom move = 0.5 5.30043e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97435 | 0.97435 | 0.97435 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 3.31 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.03 Other | | 0.08532 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913445 -11.8888 -11.8888 53.821603 -26.884818 31.125719 157.22391 -11.8888 0 913500 -11.88908 -11.88908 3.7859974 14.101287 -3.6562797 0.91298484 -11.88908 0 913600 -11.889089 -11.889089 -0.10025845 0.032325789 -0.12458993 -0.20851122 -11.889089 0 913700 -11.889089 -11.889089 -0.042550693 -0.051725407 -0.037756534 -0.038170136 -11.889089 0 913800 -11.889089 -11.889089 0.00059916191 0.00048244357 0.00072008901 0.00059495314 -11.889089 0 913900 -11.889089 -11.889089 -5.2460843e-05 -0.0001055434 3.3773026e-05 -8.5612154e-05 -11.889089 0 914000 -11.889089 -11.889089 4.9615985e-07 -3.1332918e-06 2.2814249e-06 2.3403465e-06 -11.889089 0 914100 -11.889089 -11.889089 4.1618785e-09 2.1024056e-09 6.8622084e-09 3.5210215e-09 -11.889089 0 914165 -11.889089 -11.889089 7.0913671e-10 1.025934e-09 -1.9967718e-10 1.3011533e-09 -11.889089 0 Loop time of 2.17055 on 1 procs for 720 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 = -11.8888000086 -11.8890886742 -11.8890886742 Force two-norm initial, final = 0.0783106 8.93508e-13 Force max component initial, final = 0.0706756 5.84879e-13 Final line search alpha, max atom move = 1 5.84879e-13 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8509 | 1.8509 | 1.8509 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06913 | 0.06913 | 0.06913 | 0.0 | 3.18 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.2496 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914165 -11.885185 -11.885185 43.47154 -21.191849 23.668093 127.93838 -11.885185 0 914200 -11.88537 -11.88537 -16.342516 -37.124578 -4.2757934 -7.6271758 -11.88537 0 914300 -11.885378 -11.885378 -0.66680922 -0.66179144 -0.8025042 -0.53613202 -11.885378 0 914400 -11.885378 -11.885378 0.0019706968 0.0014545093 0.00091970028 0.0035378808 -11.885378 0 914500 -11.885378 -11.885378 0.00034352978 -0.00066762202 0.00055015699 0.0011480544 -11.885378 0 914519 -11.885378 -11.885378 -2.7541065e-07 -2.6517134e-06 4.7627383e-07 1.3492076e-06 -11.885378 0 Loop time of 0.798731 on 1 procs for 354 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8851849955 -11.8853782136 -11.8853782136 Force two-norm initial, final = 0.0635624 3.55572e-08 Force max component initial, final = 0.0575278 7.27731e-09 Final line search alpha, max atom move = 1 7.27731e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67604 | 0.67604 | 0.67604 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 2.86 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.09935 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914519 -11.882491 -11.882491 33.464903 -15.307572 18.056349 97.645932 -11.882491 0 914600 -11.882601 -11.882601 -0.28095171 0.051579782 -1.0988029 0.20436798 -11.882601 0 914700 -11.882601 -11.882601 -0.20304029 -0.24029316 -0.30289954 -0.065928161 -11.882601 0 914800 -11.882601 -11.882601 -0.030611688 0.049878685 0.018300429 -0.16001418 -11.882601 0 914900 -11.882601 -11.882601 0.002549067 0.0038981112 -0.0015190788 0.0052681687 -11.882601 0 915000 -11.882601 -11.882601 -0.0015772919 -0.00089421435 -0.0027397114 -0.00109795 -11.882601 0 915100 -11.882601 -11.882601 -5.5321056e-05 -3.2595824e-05 0.00040077538 -0.00053414273 -11.882601 0 915200 -11.882601 -11.882601 0.00010480832 6.3179775e-05 8.7565463e-05 0.00016367973 -11.882601 0 915225 -11.882601 -11.882601 -3.3695315e-08 -6.1289884e-08 -6.9068272e-07 6.5088666e-07 -11.882601 0 Loop time of 1.45865 on 1 procs for 706 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8824909456 -11.8826014169 -11.8826014169 Force two-norm initial, final = 0.0483216 1.03963e-08 Force max component initial, final = 0.0439173 2.32245e-09 Final line search alpha, max atom move = 0.5 1.16123e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058254 | 0.058254 | 0.058254 | 0.0 | 3.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.165 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915225 -11.880758 -11.880758 21.194331 -10.981163 11.501455 63.062701 -11.880758 0 915300 -11.880805 -11.880805 -0.28811448 -0.2896569 -0.41061454 -0.16407202 -11.880805 0 915400 -11.880805 -11.880805 0.016917403 0.039870651 0.02315063 -0.012269072 -11.880805 0 915500 -11.880805 -11.880805 0.00017322551 0.0010009188 -0.0021914148 0.0017101725 -11.880805 0 915588 -11.880805 -11.880805 -1.1774032e-07 -3.4576799e-08 5.2240955e-09 -3.2386825e-07 -11.880805 0 Loop time of 0.916719 on 1 procs for 363 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8807582659 -11.8808047605 -11.8808047605 Force two-norm initial, final = 0.0312486 5.7795e-09 Force max component initial, final = 0.0283684 9.17284e-10 Final line search alpha, max atom move = 0.5 4.58642e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7631 | 0.7631 | 0.7631 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03413 | 0.03413 | 0.03413 | 0.0 | 3.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.119 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 915588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915588 -11.879998 -11.879998 9.7058267 -4.1014297 4.9413152 28.277595 -11.879998 0 915600 -11.880005 -11.880005 -4.9358637 -9.681979 -5.7254585 0.5998464 -11.880005 0 915700 -11.880007 -11.880007 0.44401055 -0.077285137 0.90482991 0.50448688 -11.880007 0 915800 -11.880007 -11.880007 0.036189557 0.079933785 0.002851484 0.025783403 -11.880007 0 915900 -11.880007 -11.880007 0.015212504 -0.0037054827 0.030973485 0.018369511 -11.880007 0 915912 -11.880007 -11.880007 0.0082447023 0.015276274 -0.00035128145 0.0098091148 -11.880007 0 Loop time of 1.04316 on 1 procs for 324 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 = -11.8799977865 -11.8800072095 -11.8800072095 Force two-norm initial, final = 0.0139304 8.74959e-06 Force max component initial, final = 0.0127221 6.87322e-06 Final line search alpha, max atom move = 1 6.87322e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88856 | 0.88856 | 0.88856 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036294 | 0.036294 | 0.036294 | 0.0 | 3.48 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.03 Other | | 0.1178 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915912 -11.880205 -11.880205 -2.8542137 0.29473704 -1.3824506 -7.4749275 -11.880205 0 916000 -11.880206 -11.880206 -0.037064626 -0.063663289 0.068728644 -0.11625923 -11.880206 0 916059 -11.880206 -11.880206 0.004233698 0.003254504 0.0048228446 0.0046237453 -11.880206 0 Loop time of 0.438513 on 1 procs for 147 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8802050921 -11.8802056517 -11.8802056517 Force two-norm initial, final = 0.00360607 4.54426e-06 Force max component initial, final = 0.00336315 2.16988e-06 Final line search alpha, max atom move = 1 2.16988e-06 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39063 | 0.39063 | 0.39063 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090895 | 0.0090895 | 0.0090895 | 0.0 | 2.07 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.04 Other | | 0.03859 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916059 -11.881385 -11.881385 -13.416875 6.9101143 -6.9589556 -40.201783 -11.881385 0 916100 -11.881404 -11.881404 -2.4735221 -4.6195738 -4.4105737 1.6095811 -11.881404 0 916200 -11.881405 -11.881405 0.067304996 0.30980819 -0.22493482 0.11704162 -11.881405 0 916300 -11.881405 -11.881405 0.14356414 0.31676613 0.087205431 0.02672085 -11.881405 0 916400 -11.881405 -11.881405 0.00018658537 0.019538427 0.022149355 -0.041128026 -11.881405 0 916433 -11.881405 -11.881405 -0.0035728787 -0.0023425448 -0.0047941139 -0.0035819773 -11.881405 0 Loop time of 0.617441 on 1 procs for 374 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 = -11.881385071 -11.8814047849 -11.8814047849 Force two-norm initial, final = 0.0198674 2.91591e-06 Force max component initial, final = 0.0180875 2.1568e-06 Final line search alpha, max atom move = 1 2.1568e-06 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52231 | 0.52231 | 0.52231 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 3.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.07 Other | | 0.07099 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916433 -11.883531 -11.883531 -22.86869 13.319117 -11.815538 -70.109649 -11.883531 0 916500 -11.883594 -11.883594 1.2964817 0.28911191 3.0609771 0.53935596 -11.883594 0 916600 -11.883595 -11.883595 0.13465912 0.11105253 -0.042453381 0.33537821 -11.883595 0 916700 -11.883595 -11.883595 0.2534087 0.12899907 0.26990543 0.36132161 -11.883595 0 916800 -11.883595 -11.883595 0.015483918 -0.010515657 0.049976033 0.0069913782 -11.883595 0 916900 -11.883595 -11.883595 0.00056329771 0.00021799947 0.00080476132 0.00066713235 -11.883595 0 917000 -11.883595 -11.883595 7.4960317e-06 1.9490252e-05 -8.4736876e-06 1.147153e-05 -11.883595 0 917100 -11.883595 -11.883595 1.986699e-07 7.3806621e-07 -1.1768025e-07 -2.4376259e-08 -11.883595 0 917114 -11.883595 -11.883595 6.0682564e-08 3.5570758e-08 8.0590382e-08 6.5886553e-08 -11.883595 0 Loop time of 1.5771 on 1 procs for 681 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 = -11.8835306223 -11.8835950204 -11.8835950204 Force two-norm initial, final = 0.0348588 7.17819e-11 Force max component initial, final = 0.031541 3.62514e-11 Final line search alpha, max atom move = 1 3.62514e-11 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 3.44 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.14 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917114 -11.886623 -11.886623 -33.126505 16.894938 -16.912467 -99.361985 -11.886623 0 917200 -11.886752 -11.886752 -1.6525195 -5.7544512 0.82019045 -0.023297742 -11.886752 0 917300 -11.886754 -11.886754 -0.23968681 0.4350504 -0.77607734 -0.3780335 -11.886754 0 917400 -11.886754 -11.886754 0.13328196 0.011237657 0.18404761 0.20456062 -11.886754 0 917500 -11.886754 -11.886754 0.078440841 0.1032557 0.09797553 0.034091294 -11.886754 0 917600 -11.886754 -11.886754 -0.061796306 -0.071946799 -0.072180019 -0.041262099 -11.886754 0 917700 -11.886754 -11.886754 0.0042494003 0.0022200201 0.0021135889 0.008414592 -11.886754 0 917800 -11.886754 -11.886754 -0.0004420234 2.1517799e-05 -8.1342168e-05 -0.0012662458 -11.886754 0 917900 -11.886754 -11.886754 0.00018938326 0.00038312741 -3.0315064e-06 0.00018805389 -11.886754 0 918000 -11.886754 -11.886754 3.351368e-06 7.2280055e-06 -3.1137517e-07 3.1374738e-06 -11.886754 0 918100 -11.886754 -11.886754 8.0153976e-08 1.7219609e-07 -3.3576817e-08 1.0184266e-07 -11.886754 0 918183 -11.886754 -11.886754 2.1069168e-10 -8.1166197e-10 -2.9903492e-10 1.7427719e-09 -11.886754 0 Loop time of 2.11575 on 1 procs for 1069 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8866229412 -11.8867537135 -11.8867537135 Force two-norm initial, final = 0.0492732 2.01601e-12 Force max component initial, final = 0.0446946 7.83941e-13 Final line search alpha, max atom move = 1 7.83941e-13 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07878 | 0.07878 | 0.07878 | 0.0 | 3.72 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.2624 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918183 -11.890593 -11.890593 -43.925408 21.083223 -24.084197 -128.77525 -11.890593 0 918200 -11.890781 -11.890781 -23.710547 -6.6989734 -35.376598 -29.056069 -11.890781 0 918300 -11.890808 -11.890808 -0.10565944 -0.75203402 -0.001901272 0.43695697 -11.890808 0 918400 -11.890808 -11.890808 0.00032111754 -0.0095118266 0.0018887121 0.0085864671 -11.890808 0 918500 -11.890808 -11.890808 7.7354468e-06 -4.6089317e-06 4.2334991e-06 2.3581773e-05 -11.890808 0 918538 -11.890808 -11.890808 3.6020738e-09 1.5831412e-06 -1.2707815e-07 -1.4452568e-06 -11.890808 0 Loop time of 0.670839 on 1 procs for 355 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8905927596 -11.8908082537 -11.8908082537 Force two-norm initial, final = 0.0637804 4.87011e-09 Force max component initial, final = 0.0579135 9.40846e-10 Final line search alpha, max atom move = 0.5 4.70423e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52996 | 0.52996 | 0.52996 | 0.0 | 79.00 Neigh | 0.0034811 | 0.0034811 | 0.0034811 | 0.0 | 0.52 Comm | 0.048016 | 0.048016 | 0.048016 | 0.0 | 7.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.05 Other | | 0.08895 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 918538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918538 -11.89532 -11.89532 -51.410728 25.083379 -29.610838 -149.70472 -11.89532 0 918600 -11.89561 -11.89561 -1.2721284 8.7782941 -7.8050717 -4.7896077 -11.89561 0 918700 -11.895617 -11.895617 0.86362331 0.2736753 0.51411204 1.8030826 -11.895617 0 918800 -11.895617 -11.895617 -0.85859219 -1.0670522 -1.1121843 -0.39654012 -11.895617 0 918900 -11.895618 -11.895618 -0.11946882 -0.30336555 0.042396229 -0.097437146 -11.895618 0 919000 -11.895618 -11.895618 0.0052808503 0.0023198548 0.0065229393 0.0069997567 -11.895618 0 919054 -11.895618 -11.895618 -0.00010472001 -0.00015280379 0.0001721747 -0.00033353093 -11.895618 0 Loop time of 1.05955 on 1 procs for 516 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 = -11.8953198967 -11.8956175653 -11.8956175653 Force two-norm initial, final = 0.074364 4.91667e-07 Force max component initial, final = 0.0673084 1.49964e-07 Final line search alpha, max atom move = 1 1.49964e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90684 | 0.90684 | 0.90684 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 2.81 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.1223 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919054 -11.900555 -11.900555 -57.572071 28.781135 -35.948991 -165.54836 -11.900555 0 919100 -11.900904 -11.900904 1.8645386 6.9582515 -4.8051606 3.4405249 -11.900904 0 919200 -11.900914 -11.900914 0.048238557 -0.12687714 0.27869347 -0.0071006622 -11.900914 0 919300 -11.900914 -11.900914 0.0049894306 0.0059319034 0.0063057372 0.0027306513 -11.900914 0 919400 -11.900914 -11.900914 0.00064857662 0.00019871646 0.00037297671 0.0013740367 -11.900914 0 919409 -11.900914 -11.900914 6.1840362e-07 -1.1252582e-05 2.067374e-05 -7.5659474e-06 -11.900914 0 Loop time of 0.585838 on 1 procs for 355 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.900555175 -11.9009144514 -11.9009144514 Force two-norm initial, final = 0.0824171 1.66838e-07 Force max component initial, final = 0.0744092 3.9995e-08 Final line search alpha, max atom move = 0.5 1.99975e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 84.41 Neigh | 0.0095429 | 0.0095429 | 0.0095429 | 0.0 | 1.63 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 3.66 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.06 Other | | 0.05989 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 8 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 : 919409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919409 -11.905848 -11.905848 -54.501578 34.172632 -38.31658 -159.36079 -11.905848 0 919500 -11.906198 -11.906198 2.9716212 1.7179057 3.3403316 3.8566263 -11.906198 0 919600 -11.906198 -11.906198 0.090336795 0.15553355 -0.11144277 0.2269196 -11.906198 0 919700 -11.906198 -11.906198 -0.081249515 -0.096769188 -0.10428408 -0.042695282 -11.906198 0 919800 -11.906198 -11.906198 0.013383916 0.01314116 0.013324624 0.013685965 -11.906198 0 919900 -11.906198 -11.906198 0.0019789476 -0.0022645064 0.0043321881 0.0038691612 -11.906198 0 919945 -11.906198 -11.906198 -0.002587024 -0.0018185014 -0.0037518362 -0.0021907343 -11.906198 0 Loop time of 1.36827 on 1 procs for 536 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9058482243 -11.9061979661 -11.9061979661 Force two-norm initial, final = 0.0804696 2.2316e-06 Force max component initial, final = 0.0716043 1.68542e-06 Final line search alpha, max atom move = 1 1.68542e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 83.55 Neigh | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 0.60 Comm | 0.065647 | 0.065647 | 0.065647 | 0.0 | 4.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.05 Other | | 0.1504 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 7 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 : 919945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919945 -11.910436 -11.910436 -47.441959 36.106477 -40.782142 -137.65021 -11.910436 0 920000 -11.910686 -11.910686 -3.5926703 -11.128116 12.599512 -12.249407 -11.910686 0 920100 -11.910693 -11.910693 -0.50631193 0.25406889 -0.66073368 -1.112271 -11.910693 0 920200 -11.910693 -11.910693 -0.0023497127 0.0018208473 -0.0089144551 4.4469823e-05 -11.910693 0 920300 -11.910693 -11.910693 0.0016568455 0.0023346765 0.002466497 0.00016936313 -11.910693 0 920400 -11.910693 -11.910693 0.00054843308 0.00086429531 0.00065036899 0.00013063494 -11.910693 0 920500 -11.910693 -11.910693 4.8040673e-05 6.0353245e-05 6.1338837e-05 2.2429936e-05 -11.910693 0 920600 -11.910693 -11.910693 1.5570449e-05 2.3597285e-05 2.6519828e-05 -3.4057659e-06 -11.910693 0 920700 -11.910693 -11.910693 8.8239114e-09 -1.8146902e-06 5.6609887e-07 1.2750631e-06 -11.910693 0 920800 -11.910693 -11.910693 1.1085284e-09 4.2966597e-09 2.8998041e-09 -3.8708787e-09 -11.910693 0 920900 -11.910693 -11.910693 -4.3622885e-10 -2.9085393e-10 -3.4087294e-10 -6.7695969e-10 -11.910693 0 920928 -11.910693 -11.910693 3.8192514e-10 9.9472845e-11 4.8520363e-10 5.6109896e-10 -11.910693 0 Loop time of 2.17696 on 1 procs for 983 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 = -11.9104355902 -11.9106933177 -11.9106933177 Force two-norm initial, final = 0.0708824 3.91857e-13 Force max component initial, final = 0.0618301 2.52053e-13 Final line search alpha, max atom move = 1 2.52053e-13 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 82.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069935 | 0.069935 | 0.069935 | 0.0 | 3.21 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.06 Other | | 0.3017 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 920928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920928 -11.91329 -11.91329 -27.861868 38.872297 -39.463753 -82.994149 -11.91329 0 921000 -11.913387 -11.913387 -2.6983343 -4.4409739 0.77257463 -4.4266035 -11.913387 0 921100 -11.913387 -11.913387 -0.3119692 -0.52240908 -0.37765564 -0.035842889 -11.913387 0 921200 -11.913387 -11.913387 -0.0052184603 -0.0077877961 -0.0072136745 -0.00065391038 -11.913387 0 921300 -11.913387 -11.913387 -6.561938e-05 -6.207698e-05 -6.2540152e-05 -7.2241009e-05 -11.913387 0 921400 -11.913387 -11.913387 -5.8026573e-06 -6.9066063e-06 -6.0792376e-06 -4.422128e-06 -11.913387 0 921500 -11.913387 -11.913387 -1.3377893e-09 6.7734883e-09 -5.436412e-09 -5.3504441e-09 -11.913387 0 921504 -11.913387 -11.913387 4.7289059e-10 7.2345908e-10 1.7194739e-09 -1.0242612e-09 -11.913387 0 Loop time of 1.73273 on 1 procs for 576 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9132901438 -11.913387042 -11.913387042 Force two-norm initial, final = 0.0472978 5.64099e-12 Force max component initial, final = 0.0372699 1.36742e-12 Final line search alpha, max atom move = 0.5 6.8371e-13 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 86.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 2.28 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.04 Other | | 0.1997 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 921504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921504 -11.91332 -11.91332 1.3927732 38.309607 -34.225137 0.093850007 -11.91332 0 921600 -11.913322 -11.913322 0.0018755093 0.0031979879 0.00071586256 0.0017126775 -11.913322 0 921700 -11.913322 -11.913322 1.1647113e-06 -1.369469e-07 2.6653978e-06 9.656831e-07 -11.913322 0 921800 -11.913322 -11.913322 8.8153051e-09 1.9764804e-08 2.1426932e-09 4.5384186e-09 -11.913322 0 921874 -11.913322 -11.913322 2.6262808e-10 -1.7043737e-10 2.6478238e-10 6.9353924e-10 -11.913322 0 Loop time of 0.617294 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9133199896 -11.9133221424 -11.9133221424 Force two-norm initial, final = 0.0230657 3.72622e-13 Force max component initial, final = 0.017201 3.11402e-13 Final line search alpha, max atom move = 1 3.11402e-13 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51982 | 0.51982 | 0.51982 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 3.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Other | | 0.07281 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 921874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921874 -11.909969 -11.909969 36.686145 33.736356 -26.031704 102.35378 -11.909969 0 921900 -11.910092 -11.910092 -2.5561975 -3.2184526 -0.39097464 -4.0591654 -11.910092 0 922000 -11.910101 -11.910101 -0.094021384 -0.1603374 0.28935462 -0.41108137 -11.910101 0 922100 -11.910101 -11.910101 -0.030841083 -0.01466367 -0.083822849 0.0059632699 -11.910101 0 922200 -11.910101 -11.910101 -0.0025592888 -0.0033351027 -0.0010524141 -0.0032903496 -11.910101 0 922229 -11.910101 -11.910101 -3.4375881e-06 1.6487025e-05 -5.1081294e-05 2.4281504e-05 -11.910101 0 Loop time of 0.633903 on 1 procs for 355 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9099689194 -11.9101006249 -11.9101006249 Force two-norm initial, final = 0.0532042 3.55162e-07 Force max component initial, final = 0.0459572 9.73295e-08 Final line search alpha, max atom move = 0.5 4.86647e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54296 | 0.54296 | 0.54296 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 3.55 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.0679 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 922229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922229 -11.903692 -11.903692 70.677261 26.143085 -15.377043 201.26574 -11.903692 0 922300 -11.90416 -11.90416 2.0941454 -6.1880212 11.969359 0.50109795 -11.90416 0 922400 -11.904166 -11.904166 0.080006207 1.0964241 -0.76219322 -0.094212267 -11.904166 0 922500 -11.904166 -11.904166 0.0045730306 0.013795431 0.0027083712 -0.0027847109 -11.904166 0 922600 -11.904166 -11.904166 -2.5023821e-05 0.00024146693 -1.5497506e-05 -0.00030104089 -11.904166 0 922700 -11.904166 -11.904166 0.00010342562 0.00012601736 -2.5607306e-05 0.00020986679 -11.904166 0 922800 -11.904166 -11.904166 -2.9485671e-05 -1.3217258e-05 -3.5324288e-05 -3.9915467e-05 -11.904166 0 922900 -11.904166 -11.904166 4.455313e-07 9.6337774e-07 2.1137498e-07 1.6184118e-07 -11.904166 0 923000 -11.904166 -11.904166 1.2344584e-08 2.0951659e-08 1.2022141e-08 4.0599521e-09 -11.904166 0 923003 -11.904166 -11.904166 -5.912238e-12 -6.3026024e-09 1.315067e-08 -6.8658047e-09 -11.904166 0 Loop time of 2.37653 on 1 procs for 774 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 = -11.903692031 -11.9041661465 -11.9041661465 Force two-norm initial, final = 0.098446 7.39381e-12 Force max component initial, final = 0.0903853 5.90798e-12 Final line search alpha, max atom move = 1 5.90798e-12 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0942 | 2.0942 | 2.0942 | 0.0 | 88.12 Neigh | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.10 Comm | 0.078247 | 0.078247 | 0.078247 | 0.0 | 3.29 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.03 Other | | 0.2006 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 2 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 : 923003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923003 -11.895698 -11.895698 94.280734 15.098716 -5.6543285 273.39782 -11.895698 0 923100 -11.896518 -11.896518 4.093455 7.9652843 3.0331445 1.2819362 -11.896518 0 923200 -11.896522 -11.896522 1.5699948 0.9011187 3.3179978 0.49086794 -11.896522 0 923300 -11.896523 -11.896523 0.71274718 -0.0031409845 2.0256719 0.11571061 -11.896523 0 923400 -11.896523 -11.896523 0.023333356 0.024619021 0.011687706 0.033693341 -11.896523 0 923500 -11.896523 -11.896523 0.00047782373 0.00064276143 -0.00048759429 0.001278304 -11.896523 0 923525 -11.896523 -11.896523 -0.00062296488 -0.0015124753 -0.00083611928 0.00047969993 -11.896523 0 Loop time of 1.58149 on 1 procs for 522 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8956979174 -11.8965231502 -11.8965231502 Force two-norm initial, final = 0.132412 8.21133e-07 Force max component initial, final = 0.122821 6.79845e-07 Final line search alpha, max atom move = 1 6.79845e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 85.71 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 0.70 Comm | 0.063337 | 0.063337 | 0.063337 | 0.0 | 4.00 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.011708 | 0.011708 | 0.011708 | 0.0 | 0.74 Other | | 0.1398 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 10 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 : 923525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923525 -11.88722 -11.88722 102.65379 2.2247029 0.62559571 305.11108 -11.88722 0 923600 -11.888222 -11.888222 -2.5563128 -1.6801049 -2.6403221 -3.3485113 -11.888222 0 923700 -11.888227 -11.888227 -0.62023322 -1.1465347 -0.43778235 -0.27638261 -11.888227 0 923800 -11.888227 -11.888227 0.33890142 0.31063259 0.26260337 0.4434683 -11.888227 0 923900 -11.888227 -11.888227 -0.0020907458 0.0067459416 0.0096364877 -0.022654667 -11.888227 0 924000 -11.888227 -11.888227 0.0031057399 0.020515013 0.00028261633 -0.011480409 -11.888227 0 924089 -11.888227 -11.888227 -0.00062633003 -0.0027363571 0.0011711887 -0.00031382164 -11.888227 0 Loop time of 1.51501 on 1 procs for 564 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 = -11.8872198375 -11.8882268171 -11.8882268171 Force two-norm initial, final = 0.147543 1.41979e-06 Force max component initial, final = 0.137131 1.23064e-06 Final line search alpha, max atom move = 1 1.23064e-06 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 83.58 Neigh | 0.012713 | 0.012713 | 0.012713 | 0.0 | 0.84 Comm | 0.053217 | 0.053217 | 0.053217 | 0.0 | 3.51 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.04 Other | | 0.1821 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 4 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 : 924089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924089 -11.87906 -11.87906 102.95048 -5.3460295 4.0763923 310.12107 -11.87906 0 924100 -11.87988 -11.87988 -23.671189 -34.560747 -19.06742 -17.3854 -11.87988 0 924200 -11.880069 -11.880069 0.1411054 4.3487666 -2.9721718 -0.9532786 -11.880069 0 924300 -11.88007 -11.88007 -0.067437841 -0.32548449 0.09116718 0.032003789 -11.88007 0 924400 -11.88007 -11.88007 0.035073903 0.032041279 0.041479295 0.031701135 -11.88007 0 924500 -11.88007 -11.88007 0.021750253 0.020956972 0.020265626 0.024028161 -11.88007 0 924600 -11.88007 -11.88007 0.002897652 0.0012073908 0.0012538995 0.0062316659 -11.88007 0 924611 -11.88007 -11.88007 0.0013598847 0.0038115896 0.0038066065 -0.0035385421 -11.88007 0 Loop time of 0.936843 on 1 procs for 522 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 = -11.8790595375 -11.880070077 -11.880070077 Force two-norm initial, final = 0.149718 3.60859e-06 Force max component initial, final = 0.139455 1.71511e-06 Final line search alpha, max atom move = 1 1.71511e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77906 | 0.77906 | 0.77906 | 0.0 | 83.16 Neigh | 0.0080917 | 0.0080917 | 0.0080917 | 0.0 | 0.86 Comm | 0.043051 | 0.043051 | 0.043051 | 0.0 | 4.60 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.1059 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 6 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 : 924611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924611 -11.871627 -11.871627 95.944468 -11.203244 5.9437178 293.09293 -11.871627 0 924700 -11.87252 -11.87252 1.171241 2.671593 3.1876472 -2.3455171 -11.87252 0 924800 -11.872522 -11.872522 -1.0497945 -1.2960309 -1.2267695 -0.62658295 -11.872522 0 924900 -11.872523 -11.872523 0.013062007 -0.018375265 0.088758927 -0.031197641 -11.872523 0 925000 -11.872523 -11.872523 0.0016281814 0.0012674233 -0.003683485 0.0073006061 -11.872523 0 925100 -11.872523 -11.872523 0.00024635261 0.00031064313 0.00011723159 0.00031118309 -11.872523 0 925200 -11.872523 -11.872523 6.5976386e-07 1.0505317e-06 -1.0701466e-06 1.9989065e-06 -11.872523 0 925300 -11.872523 -11.872523 1.9972431e-08 4.9052627e-08 -1.6525786e-08 2.7390452e-08 -11.872523 0 925400 -11.872523 -11.872523 3.5297123e-12 -6.7602167e-10 1.0159528e-09 -3.29342e-10 -11.872523 0 925465 -11.872523 -11.872523 1.9749533e-10 1.5334158e-10 1.595715e-10 2.7957291e-10 -11.872523 0 Loop time of 1.71511 on 1 procs for 854 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 = -11.8716267187 -11.8725225368 -11.8725225368 Force two-norm initial, final = 0.141402 2.48832e-13 Force max component initial, final = 0.131869 1.25781e-13 Final line search alpha, max atom move = 1 1.25781e-13 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 83.24 Neigh | 0.013333 | 0.013333 | 0.013333 | 0.0 | 0.78 Comm | 0.056538 | 0.056538 | 0.056538 | 0.0 | 3.30 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.2164 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 10 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 : 925465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925465 -11.874868 -11.874868 -27.6698 -5.957891 7.4290329 -84.480541 -11.874868 0 925500 -11.874948 -11.874948 -3.4166174 -7.480332 -4.2814277 1.5119075 -11.874948 0 925600 -11.874954 -11.874954 -1.0643858 -0.10125287 0.30569654 -3.397601 -11.874954 0 925700 -11.874955 -11.874955 -0.1404547 -0.23456112 0.42237379 -0.60917677 -11.874955 0 925800 -11.874955 -11.874955 -0.044419889 -0.0060364414 0.086978972 -0.2142022 -11.874955 0 925900 -11.874955 -11.874955 0.077068816 0.052922561 0.13932266 0.038961229 -11.874955 0 926000 -11.874955 -11.874955 0.023319228 0.0089563111 0.032491999 0.028509375 -11.874955 0 926100 -11.874955 -11.874955 0.0010076824 -0.0010097992 0.0021052722 0.0019275741 -11.874955 0 926156 -11.874955 -11.874955 -0.00012478375 -2.8933065e-05 -0.00037840561 3.2987439e-05 -11.874955 0 Loop time of 2.07017 on 1 procs for 691 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8748676625 -11.8749547541 -11.8749547541 Force two-norm initial, final = 0.0408411 1.84409e-07 Force max component initial, final = 0.0380297 1.7031e-07 Final line search alpha, max atom move = 1 1.7031e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7208 | 1.7208 | 1.7208 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 2.25 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.04 Other | | 0.3018 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926156 -11.867569 -11.867569 86.079531 -14.808981 9.1210304 263.92654 -11.867569 0 926200 -11.868264 -11.868264 14.642299 23.693535 13.740287 6.4930743 -11.868264 0 926300 -11.868286 -11.868286 -0.56459168 -0.12934152 1.36353 -2.9279635 -11.868286 0 926400 -11.868287 -11.868287 -0.13585518 0.78172941 -1.4029508 0.2136559 -11.868287 0 926500 -11.868288 -11.868288 0.41502103 -0.041585643 0.8329829 0.45366585 -11.868288 0 926600 -11.868288 -11.868288 -0.0096236967 -0.030469226 0.023728159 -0.022130023 -11.868288 0 926700 -11.868288 -11.868288 -0.00097044201 -0.001354908 0.0019529438 -0.0035093618 -11.868288 0 926776 -11.868288 -11.868288 -0.0032516253 -0.0032989575 0.0026366241 -0.0090925425 -11.868288 0 Loop time of 2.06627 on 1 procs for 620 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 = -11.8675694947 -11.8682877641 -11.8682877641 Force two-norm initial, final = 0.127185 4.77261e-06 Force max component initial, final = 0.118788 4.09228e-06 Final line search alpha, max atom move = 1 4.09228e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 82.31 Neigh | 0.015584 | 0.015584 | 0.015584 | 0.0 | 0.75 Comm | 0.056152 | 0.056152 | 0.056152 | 0.0 | 2.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.2929 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 5 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 : 926776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926776 -11.862008 -11.862008 72.657385 -16.951219 7.6580276 227.26535 -11.862008 0 926800 -11.862506 -11.862506 -1.4712817 5.8115167 -2.4924415 -7.7329204 -11.862506 0 926900 -11.862549 -11.862549 0.19390722 3.4559229 -3.3059986 0.43179739 -11.862549 0 927000 -11.862549 -11.862549 -0.39717461 -1.2328762 0.14194999 -0.10059764 -11.862549 0 927100 -11.862549 -11.862549 0.022723327 0.34525265 -0.049393886 -0.22768878 -11.862549 0 927200 -11.862549 -11.862549 -0.034867872 -0.060975497 0.084540321 -0.12816844 -11.862549 0 927300 -11.862549 -11.862549 0.0045435542 0.015458741 -0.0035812631 0.001753185 -11.862549 0 927400 -11.862549 -11.862549 0.0033890671 0.0023896446 0.0042814347 0.0034961219 -11.862549 0 927500 -11.862549 -11.862549 3.0367985e-05 -9.2695774e-05 -1.4760154e-05 0.00019855988 -11.862549 0 927600 -11.862549 -11.862549 5.0157823e-07 7.9384685e-07 1.0650565e-06 -3.541687e-07 -11.862549 0 927647 -11.862549 -11.862549 -1.886714e-07 -6.4149147e-07 -8.3806314e-08 1.5928359e-07 -11.862549 0 Loop time of 2.29941 on 1 procs for 871 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 = -11.8620077321 -11.8625494778 -11.8625494778 Force two-norm initial, final = 0.109667 3.25924e-10 Force max component initial, final = 0.102338 2.89003e-10 Final line search alpha, max atom move = 1 2.89003e-10 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9464 | 1.9464 | 1.9464 | 0.0 | 84.65 Neigh | 0.0044959 | 0.0044959 | 0.0044959 | 0.0 | 0.20 Comm | 0.073452 | 0.073452 | 0.073452 | 0.0 | 3.19 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.012465 | 0.012465 | 0.012465 | 0.0 | 0.54 Other | | 0.2624 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 4 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 : 927647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927647 -11.857385 -11.857385 60.176428 -16.444182 6.8403852 190.13308 -11.857385 0 927700 -11.857757 -11.857757 -7.6083699 -12.741679 -5.4771869 -4.6062437 -11.857757 0 927800 -11.857769 -11.857769 -0.21917883 0.50211851 -0.24912068 -0.91053431 -11.857769 0 927900 -11.857769 -11.857769 -0.0032643445 -0.0042255516 -0.0034098701 -0.0021576116 -11.857769 0 928000 -11.857769 -11.857769 -2.5338666e-06 1.2444357e-05 0.00010362665 -0.0001236726 -11.857769 0 928002 -11.857769 -11.857769 2.6034558e-08 2.7161337e-08 -1.1752653e-06 1.2262076e-06 -11.857769 0 Loop time of 0.520669 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8573848793 -11.8577687466 -11.8577687466 Force two-norm initial, final = 0.0917869 9.63131e-09 Force max component initial, final = 0.0856531 2.66161e-09 Final line search alpha, max atom move = 0.5 1.33081e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44304 | 0.44304 | 0.44304 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 3.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.06 Other | | 0.05715 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 928002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928002 -11.853689 -11.853689 48.761774 -13.489923 6.1264076 153.64884 -11.853689 0 928100 -11.853941 -11.853941 -2.8312425 -1.4785638 -3.1348903 -3.8802734 -11.853941 0 928200 -11.853941 -11.853941 0.002539736 -0.0021690945 -0.0036066365 0.013394939 -11.853941 0 928300 -11.853941 -11.853941 -0.0034606599 -0.0031632533 -0.0010631251 -0.0061556014 -11.853941 0 928357 -11.853941 -11.853941 9.071431e-08 8.1921253e-06 -1.4665661e-05 6.745679e-06 -11.853941 0 Loop time of 0.768496 on 1 procs for 355 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8536891669 -11.8539409751 -11.8539409751 Force two-norm initial, final = 0.0740989 5.84172e-08 Force max component initial, final = 0.0692423 1.14582e-08 Final line search alpha, max atom move = 0.5 5.72911e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69013 | 0.69013 | 0.69013 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.64 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.05 Other | | 0.05765 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928357 -11.850893 -11.850893 36.37172 -11.246513 4.2336734 116.128 -11.850893 0 928400 -11.851034 -11.851034 3.5067468 3.0468905 11.999151 -4.5258009 -11.851034 0 928500 -11.851039 -11.851039 0.45415066 -0.7618824 1.9332394 0.19109498 -11.851039 0 928600 -11.851039 -11.851039 0.017607502 -0.15759586 -0.010972551 0.22139091 -11.851039 0 928700 -11.851039 -11.851039 -0.029068076 0.026586739 -0.083976647 -0.02981432 -11.851039 0 928800 -11.851039 -11.851039 -2.8646055e-05 0.0049181406 -0.0021089406 -0.0028951381 -11.851039 0 928824 -11.851039 -11.851039 -0.0008814571 -0.0062612536 -0.00020181761 0.0038186999 -11.851039 0 Loop time of 0.842302 on 1 procs for 467 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 = -11.8508933878 -11.8510394549 -11.8510394549 Force two-norm initial, final = 0.0560185 3.46504e-06 Force max component initial, final = 0.0523492 2.82322e-06 Final line search alpha, max atom move = 1 2.82322e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70742 | 0.70742 | 0.70742 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 5.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.09134 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928824 -11.848968 -11.848968 25.052092 -8.7289531 3.6666014 80.218628 -11.848968 0 928900 -11.849038 -11.849038 0.44394208 1.6844337 0.83482578 -1.1874332 -11.849038 0 929000 -11.849038 -11.849038 0.009307069 0.0229069 -0.0019435959 0.0069579027 -11.849038 0 929100 -11.849038 -11.849038 0.0063579043 0.048320025 -0.044958115 0.015711802 -11.849038 0 929179 -11.849038 -11.849038 1.5121569e-05 0.00010825412 -2.038355e-05 -4.2505867e-05 -11.849038 0 Loop time of 0.60631 on 1 procs for 355 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8489679274 -11.8490382692 -11.8490382692 Force two-norm initial, final = 0.0387135 1.26286e-06 Force max component initial, final = 0.03617 2.7413e-07 Final line search alpha, max atom move = 0.5 1.37065e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020738 | 0.020738 | 0.020738 | 0.0 | 3.42 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.06 Other | | 0.06017 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929179 -11.847891 -11.847891 15.023694 -2.941444 2.100124 45.912402 -11.847891 0 929200 -11.847911 -11.847911 0.82262549 5.0005953 0.43874724 -2.9714661 -11.847911 0 929300 -11.847913 -11.847913 0.022918164 -0.015589668 0.029048561 0.055295599 -11.847913 0 929400 -11.847913 -11.847913 0.0019609657 0.004968513 -0.00063631305 0.0015506972 -11.847913 0 929500 -11.847913 -11.847913 0.00054452556 0.00023632165 0.0014142321 -1.6977069e-05 -11.847913 0 929534 -11.847913 -11.847913 -3.3510559e-08 -2.3118564e-06 -3.9752497e-06 6.1865744e-06 -11.847913 0 Loop time of 0.936557 on 1 procs for 355 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8478905012 -11.8479132502 -11.8479132502 Force two-norm initial, final = 0.0220245 1.48001e-08 Force max component initial, final = 0.020705 3.15938e-09 Final line search alpha, max atom move = 0.5 1.57969e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77386 | 0.77386 | 0.77386 | 0.0 | 82.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041473 | 0.041473 | 0.041473 | 0.0 | 4.43 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.1207 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 929534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929534 -11.847654 -11.847654 2.7780438 -1.2644828 0.21929125 9.379323 -11.847654 0 929600 -11.847655 -11.847655 0.052346087 0.15160513 0.13036613 -0.12493299 -11.847655 0 929700 -11.847655 -11.847655 0.0038547453 0.0056553186 0.0029637618 0.0029451554 -11.847655 0 929800 -11.847655 -11.847655 2.1791788e-05 5.4661628e-05 4.5265162e-05 -3.4551426e-05 -11.847655 0 929889 -11.847655 -11.847655 2.0825124e-09 1.5712151e-09 2.7319196e-08 -2.2642874e-08 -11.847655 0 Loop time of 0.753737 on 1 procs for 355 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8476542399 -11.8476553771 -11.8476553771 Force two-norm initial, final = 0.00458596 7.48935e-11 Force max component initial, final = 0.00423017 1.44953e-11 Final line search alpha, max atom move = 0.5 7.24767e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64253 | 0.64253 | 0.64253 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 4.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.05 Other | | 0.07633 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929889 -11.848251 -11.848251 -7.0057221 2.6602592 -0.85649079 -22.820935 -11.848251 0 929900 -11.848256 -11.848256 -0.31500176 -1.1233447 -7.424131 7.6024704 -11.848256 0 930000 -11.848257 -11.848257 -0.29253679 -0.33276973 -0.48667612 -0.058164527 -11.848257 0 930100 -11.848257 -11.848257 -0.019812615 -0.006248401 0.026518679 -0.079708125 -11.848257 0 930200 -11.848257 -11.848257 -0.0022516489 0.0016178706 -0.0057254567 -0.0026473607 -11.848257 0 930243 -11.848257 -11.848257 -6.7107507e-06 2.2311696e-05 -5.821621e-05 1.5772263e-05 -11.848257 0 Loop time of 1.04318 on 1 procs for 354 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8482512044 -11.8482572703 -11.8482572703 Force two-norm initial, final = 0.0110255 4.92217e-07 Force max component initial, final = 0.0102927 1.15615e-07 Final line search alpha, max atom move = 1 1.15615e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87561 | 0.87561 | 0.87561 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 2.18 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.1444 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 930243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930243 -11.849688 -11.849688 -16.557052 6.8524199 -1.3191368 -55.204441 -11.849688 0 930300 -11.849722 -11.849722 -0.42097287 -2.0232536 1.9232376 -1.1629026 -11.849722 0 930400 -11.849724 -11.849724 0.10898614 0.42422402 0.37609755 -0.47336314 -11.849724 0 930500 -11.849724 -11.849724 -0.25503279 0.036024104 -0.32116607 -0.47995641 -11.849724 0 930600 -11.849724 -11.849724 0.074300955 0.029789654 0.072571935 0.12054128 -11.849724 0 930700 -11.849724 -11.849724 -7.4460073e-05 0.00039969076 -0.0027179893 0.0020949183 -11.849724 0 930800 -11.849724 -11.849724 -7.7144365e-06 -0.00013475202 3.7777674e-05 7.3831041e-05 -11.849724 0 930900 -11.849724 -11.849724 -1.9477466e-08 8.2108196e-08 -2.9946394e-07 1.5892334e-07 -11.849724 0 930944 -11.849724 -11.849724 -4.0859598e-09 -1.2811638e-08 -3.4791248e-10 9.016716e-10 -11.849724 0 Loop time of 1.34208 on 1 procs for 701 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 = -11.8496879332 -11.8497239411 -11.8497239411 Force two-norm initial, final = 0.0266725 8.31686e-12 Force max component initial, final = 0.0248971 5.77728e-12 Final line search alpha, max atom move = 1 5.77728e-12 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1498 | 1.1498 | 1.1498 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052615 | 0.052615 | 0.052615 | 0.0 | 3.92 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1386 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68002 ave 68002 max 68002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68002 Ave neighs/atom = 586.224 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 : 930944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930944 -11.851982 -11.851982 -27.445352 8.1821956 -3.1947779 -87.323473 -11.851982 0 931000 -11.852068 -11.852068 2.3384531 2.0428597 -3.5965784 8.569078 -11.852068 0 931100 -11.852073 -11.852073 0.57629704 1.8743428 0.084040884 -0.22949254 -11.852073 0 931200 -11.852073 -11.852073 0.056816216 -0.32160819 -0.0078326302 0.49988947 -11.852073 0 931300 -11.852073 -11.852073 -0.0072968816 0.03550332 0.055094248 -0.11248821 -11.852073 0 931400 -11.852073 -11.852073 -0.0009101233 0.0019154733 0.0029699111 -0.0076157544 -11.852073 0 931419 -11.852073 -11.852073 0.00041142151 -0.0020520588 0.0078931577 -0.0046068345 -11.852073 0 Loop time of 1.4835 on 1 procs for 475 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8519819705 -11.8520734759 -11.8520734759 Force two-norm initial, final = 0.0420756 4.27866e-06 Force max component initial, final = 0.0393781 3.55877e-06 Final line search alpha, max atom move = 1 3.55877e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 86.67 Neigh | 0.0093999 | 0.0093999 | 0.0093999 | 0.0 | 0.63 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 2.09 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.1567 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68002 ave 68002 max 68002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68002 Ave neighs/atom = 586.224 Neighbor list builds = 6 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 : 931419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931419 -11.855158 -11.855158 -37.564056 10.008812 -4.3613405 -118.33964 -11.855158 0 931500 -11.855327 -11.855327 0.23343251 0.90355937 0.19880748 -0.40206933 -11.855327 0 931600 -11.855329 -11.855329 0.30561554 0.51867732 1.2745374 -0.87636809 -11.855329 0 931700 -11.855329 -11.855329 0.0042745254 -0.0054851633 -0.0062192214 0.024527961 -11.855329 0 931800 -11.855329 -11.855329 -0.00036845859 -0.0029437118 0.00108075 0.00075758606 -11.855329 0 931900 -11.855329 -11.855329 -6.3725112e-08 -6.9029112e-08 9.393465e-07 -1.0614927e-06 -11.855329 0 932000 -11.855329 -11.855329 2.5808132e-10 -2.121405e-09 1.2841021e-09 1.6115468e-09 -11.855329 0 932004 -11.855329 -11.855329 -4.9186897e-09 -6.484632e-09 -5.6218623e-09 -2.6495747e-09 -11.855329 0 Loop time of 1.86655 on 1 procs for 585 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8551577273 -11.8553293097 -11.8553293097 Force two-norm initial, final = 0.0570015 4.16641e-12 Force max component initial, final = 0.0533546 2.92283e-12 Final line search alpha, max atom move = 1 2.92283e-12 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5283 | 1.5283 | 1.5283 | 0.0 | 81.88 Neigh | 0.027048 | 0.027048 | 0.027048 | 0.0 | 1.45 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 5.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.03 Other | | 0.2023 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 14 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 : 932004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932004 -11.859245 -11.859245 -47.331845 12.186085 -5.8376319 -148.34399 -11.859245 0 932100 -11.85952 -11.85952 -0.42729506 -0.29225476 -0.56424408 -0.42538634 -11.85952 0 932200 -11.85952 -11.85952 -0.036113433 -0.23826119 0.28030573 -0.15038484 -11.85952 0 932300 -11.85952 -11.85952 -0.036345245 -0.023733975 -0.041987009 -0.043314752 -11.85952 0 932400 -11.85952 -11.85952 0.0065855614 0.015886617 -0.00996146 0.013831527 -11.85952 0 932500 -11.85952 -11.85952 -2.4024702e-05 -0.00044327023 0.00021909718 0.00015209894 -11.85952 0 932600 -11.85952 -11.85952 -3.2118768e-05 -1.6600121e-05 -4.660298e-05 -3.3153203e-05 -11.85952 0 932664 -11.85952 -11.85952 5.723979e-06 6.6073007e-06 1.1849943e-05 -1.285307e-06 -11.85952 0 Loop time of 1.29151 on 1 procs for 660 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 = -11.8592445047 -11.8595200557 -11.8595200557 Force two-norm initial, final = 0.0714836 6.26628e-09 Force max component initial, final = 0.066865 5.33972e-09 Final line search alpha, max atom move = 1 5.33972e-09 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 82.84 Neigh | 0.016686 | 0.016686 | 0.016686 | 0.0 | 1.29 Comm | 0.059845 | 0.059845 | 0.059845 | 0.0 | 4.63 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1441 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 13 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 : 932664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932664 -11.864264 -11.864264 -56.620172 13.262266 -6.2720256 -176.85076 -11.864264 0 932700 -11.864639 -11.864639 -3.1925679 -2.6138458 -2.3780064 -4.5858516 -11.864639 0 932800 -11.864664 -11.864664 0.24623159 0.27659277 0.0001582571 0.46194373 -11.864664 0 932900 -11.864664 -11.864664 0.32685782 0.2315047 0.18835861 0.56071016 -11.864664 0 933000 -11.864665 -11.864665 0.019082519 0.029563232 0.020962684 0.0067216404 -11.864665 0 933100 -11.864665 -11.864665 0.0038524502 -0.01018306 0.023051212 -0.0013108013 -11.864665 0 933200 -11.864665 -11.864665 0.0033472662 -0.0011310524 0.004712267 0.006460584 -11.864665 0 933236 -11.864665 -11.864665 -0.0004428967 0.0017166358 -0.0032061259 0.00016080003 -11.864665 0 Loop time of 0.948381 on 1 procs for 572 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 = -11.8642635762 -11.8646645056 -11.8646645056 Force two-norm initial, final = 0.085223 1.85465e-06 Force max component initial, final = 0.0796882 1.44416e-06 Final line search alpha, max atom move = 1 1.44416e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78851 | 0.78851 | 0.78851 | 0.0 | 83.14 Neigh | 0.01643 | 0.01643 | 0.01643 | 0.0 | 1.73 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 3.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.1059 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 933236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933236 -11.870223 -11.870223 -66.049331 13.00843 -7.8557446 -203.30068 -11.870223 0 933300 -11.870751 -11.870751 6.9118362 15.580145 -7.4928818 12.648246 -11.870751 0 933400 -11.870763 -11.870763 -0.68758812 1.3224983 -1.4985862 -1.8866765 -11.870763 0 933500 -11.870764 -11.870764 0.33999471 1.2714227 -0.051496357 -0.19994215 -11.870764 0 933600 -11.870765 -11.870765 -0.0033623561 -0.017769562 -0.017130687 0.02481318 -11.870765 0 933700 -11.870765 -11.870765 0.0067932525 0.0074677988 0.0062281272 0.0066838314 -11.870765 0 933800 -11.870765 -11.870765 0.0041809081 0.0057375815 0.003856689 0.0029484538 -11.870765 0 933900 -11.870765 -11.870765 0.0009743958 0.00076453217 0.0013570319 0.00080162332 -11.870765 0 933936 -11.870765 -11.870765 -1.8798608e-07 9.9475569e-05 -0.00084568804 0.00074564851 -11.870765 0 Loop time of 1.85605 on 1 procs for 700 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 = -11.8702232261 -11.8707646601 -11.8707646601 Force two-norm initial, final = 0.0979779 5.33354e-07 Force max component initial, final = 0.0915706 3.80762e-07 Final line search alpha, max atom move = 1 3.80762e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 82.79 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 1.09 Comm | 0.073967 | 0.073967 | 0.073967 | 0.0 | 3.99 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.2244 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 16 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 : 933936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933936 -11.877069 -11.877069 -74.390196 11.773635 -7.5499876 -227.39424 -11.877069 0 934000 -11.877732 -11.877732 -6.0679498 -16.198941 2.3570771 -4.3619861 -11.877732 0 934100 -11.87775 -11.87775 -2.1265583 -1.0654452 -1.2730519 -4.0411776 -11.87775 0 934200 -11.877751 -11.877751 -0.30104284 -0.036639736 -0.47507702 -0.39141175 -11.877751 0 934300 -11.877751 -11.877751 0.016273264 0.074072227 -0.031049618 0.0057971845 -11.877751 0 934400 -11.877751 -11.877751 -0.0046467971 -0.0039316929 -0.0077060915 -0.0023026069 -11.877751 0 934500 -11.877751 -11.877751 -0.00078394893 0.00038120927 -0.0050234451 0.002290389 -11.877751 0 934600 -11.877751 -11.877751 -0.00012375624 0.00067372084 -0.0011342699 8.9280363e-05 -11.877751 0 934700 -11.877751 -11.877751 3.6217621e-06 -2.1303622e-05 -1.5201461e-05 4.737037e-05 -11.877751 0 934800 -11.877751 -11.877751 1.350698e-06 7.7186819e-07 1.0299502e-06 2.2502755e-06 -11.877751 0 934900 -11.877751 -11.877751 -1.5701147e-07 -1.7126849e-07 -2.2220432e-07 -7.7561613e-08 -11.877751 0 935000 -11.877751 -11.877751 -4.5091562e-10 -1.7520262e-09 -1.0731421e-09 1.4724215e-09 -11.877751 0 935100 -11.877751 -11.877751 7.6569606e-10 7.4151469e-10 1.4967543e-09 5.8819147e-11 -11.877751 0 935115 -11.877751 -11.877751 -2.1739256e-10 -9.2430147e-11 -3.3521643e-10 -2.2453111e-10 -11.877751 0 Loop time of 2.86609 on 1 procs for 1179 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8770693362 -11.8777507868 -11.8777507868 Force two-norm initial, final = 0.109485 2.33338e-13 Force max component initial, final = 0.102377 1.50854e-13 Final line search alpha, max atom move = 1 1.50854e-13 Iterations, force evaluations = 1179 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.391 | 2.391 | 2.391 | 0.0 | 83.43 Neigh | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.73 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 3.65 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.05 Other | | 0.3478 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 18 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 : 935115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935115 -11.884633 -11.884633 -79.282038 8.6270881 -6.7673344 -239.70587 -11.884633 0 935200 -11.885415 -11.885415 5.8808686 15.937422 6.5283818 -4.8231978 -11.885415 0 935300 -11.885418 -11.885418 0.77594263 -0.25318275 0.59322732 1.9877833 -11.885418 0 935400 -11.885418 -11.885418 0.22639652 -0.41306256 0.67932591 0.41292621 -11.885418 0 935500 -11.885419 -11.885419 0.045403548 0.098367623 0.0090266842 0.028816336 -11.885419 0 935600 -11.885419 -11.885419 -0.0040530089 -0.0035311199 -0.0034447473 -0.0051831594 -11.885419 0 935700 -11.885419 -11.885419 -0.00021206148 0.0014293851 0.0016882234 -0.0037537929 -11.885419 0 935734 -11.885419 -11.885419 -0.00030905506 3.5234241e-05 7.4685306e-05 -0.0010370847 -11.885419 0 Loop time of 1.38742 on 1 procs for 619 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8846329419 -11.8854185172 -11.8854185172 Force two-norm initial, final = 0.115603 5.13178e-07 Force max component initial, final = 0.107866 4.66704e-07 Final line search alpha, max atom move = 1 4.66704e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 84.33 Neigh | 0.021623 | 0.021623 | 0.021623 | 0.0 | 1.56 Comm | 0.041825 | 0.041825 | 0.041825 | 0.0 | 3.01 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.1531 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 17 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 : 935734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935734 -11.892548 -11.892548 -81.155291 3.5609183 -4.9575477 -242.06924 -11.892548 0 935800 -11.893349 -11.893349 -18.184866 -13.29272 -11.457839 -29.804039 -11.893349 0 935900 -11.893364 -11.893364 -2.7170218 -1.5884989 -4.0300032 -2.5325632 -11.893364 0 936000 -11.893364 -11.893364 -0.00033819088 -0.00035715796 0.0072751401 -0.0079325548 -11.893364 0 936100 -11.893364 -11.893364 6.789858e-05 -3.8270995e-05 -4.6968326e-06 0.00024666357 -11.893364 0 936200 -11.893364 -11.893364 -0.00011819216 -0.00012568547 -7.2605618e-05 -0.0001562854 -11.893364 0 936300 -11.893364 -11.893364 4.0864901e-05 4.6113537e-05 4.464786e-05 3.1833307e-05 -11.893364 0 936400 -11.893364 -11.893364 -3.447083e-06 -3.6623383e-06 -6.1175111e-06 -5.613995e-07 -11.893364 0 936460 -11.893364 -11.893364 5.1496944e-09 -1.9488358e-09 2.0351601e-09 1.5362759e-08 -11.893364 0 Loop time of 1.61919 on 1 procs for 726 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8925475138 -11.8933642361 -11.8933642361 Force two-norm initial, final = 0.116825 8.46358e-11 Force max component initial, final = 0.108874 2.17567e-11 Final line search alpha, max atom move = 0.5 1.08784e-11 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3258 | 1.3258 | 1.3258 | 0.0 | 81.88 Neigh | 0.065207 | 0.065207 | 0.065207 | 0.0 | 4.03 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 3.67 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.05 Other | | 0.1679 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 17 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 : 936460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936460 -11.900189 -11.900189 -76.393242 -2.8521653 -0.88035037 -225.44721 -11.900189 0 936500 -11.900874 -11.900874 3.169902 -4.3092335 6.3213557 7.4975839 -11.900874 0 936600 -11.900906 -11.900906 -0.83492105 -0.24026632 -1.0163328 -1.248164 -11.900906 0 936700 -11.900906 -11.900906 0.009837433 0.050412592 -0.08246417 0.061563877 -11.900906 0 936800 -11.900906 -11.900906 -0.00070188247 -0.0012032048 -0.00018592695 -0.0007165156 -11.900906 0 936815 -11.900906 -11.900906 1.4647496e-06 5.1214482e-05 -1.5399108e-05 -3.1421125e-05 -11.900906 0 Loop time of 0.699538 on 1 procs for 355 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9001892567 -11.9009056357 -11.9009056357 Force two-norm initial, final = 0.10895 1.57175e-07 Force max component initial, final = 0.101346 4.55412e-08 Final line search alpha, max atom move = 0.5 2.27706e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.564 | 0.564 | 0.564 | 0.0 | 80.62 Neigh | 0.02215 | 0.02215 | 0.02215 | 0.0 | 3.17 Comm | 0.031762 | 0.031762 | 0.031762 | 0.0 | 4.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.06 Other | | 0.08108 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 18 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 : 936815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936815 -11.906594 -11.906594 -63.260091 -12.160649 5.8929369 -183.51256 -11.906594 0 936900 -11.907063 -11.907063 0.033414225 -0.35309903 0.039378502 0.41396321 -11.907063 0 937000 -11.907066 -11.907066 0.97306621 1.6709614 1.4590319 -0.2107946 -11.907066 0 937100 -11.907067 -11.907067 0.034933921 -0.6158589 0.038129164 0.6825315 -11.907067 0 937200 -11.907067 -11.907067 -0.31347869 -0.5080329 -0.15433527 -0.27806791 -11.907067 0 937300 -11.907067 -11.907067 -0.0038352369 0.0027998553 -0.0091988734 -0.0051066925 -11.907067 0 937400 -11.907067 -11.907067 1.3569061e-05 -9.2617402e-06 5.6738393e-05 -6.7694694e-06 -11.907067 0 937500 -11.907067 -11.907067 5.0423514e-06 7.3685168e-06 5.9697492e-06 1.7887883e-06 -11.907067 0 937521 -11.907067 -11.907067 9.8108214e-09 -7.7065048e-08 -7.075286e-08 1.7725037e-07 -11.907067 0 Loop time of 1.23319 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9065944467 -11.9070667252 -11.9070667252 Force two-norm initial, final = 0.0889827 6.28756e-10 Force max component initial, final = 0.0824569 1.80671e-10 Final line search alpha, max atom move = 0.5 9.03356e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 84.37 Neigh | 0.020789 | 0.020789 | 0.020789 | 0.0 | 1.69 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 3.38 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1295 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 10 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 : 937521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937521 -11.910618 -11.910618 -39.155595 -21.355827 14.904445 -111.0154 -11.910618 0 937600 -11.910787 -11.910787 2.2398612 2.9890087 -0.28075031 4.0113251 -11.910787 0 937700 -11.910789 -11.910789 0.24241469 0.42527802 -0.49068917 0.79265523 -11.910789 0 937800 -11.910789 -11.910789 0.064568149 0.47661281 -0.24544407 -0.037464288 -11.910789 0 937900 -11.910789 -11.910789 0.011247743 -0.065296773 0.16108926 -0.062049262 -11.910789 0 938000 -11.910789 -11.910789 -0.006925765 -0.010024454 -0.011383908 0.00063106732 -11.910789 0 938100 -11.910789 -11.910789 0.00050581322 0.00046804067 0.00059319505 0.00045620392 -11.910789 0 938200 -11.910789 -11.910789 -2.1752524e-05 -2.0770265e-07 -3.9630479e-05 -2.541939e-05 -11.910789 0 938300 -11.910789 -11.910789 -4.1847384e-07 2.9439297e-06 -2.4633308e-06 -1.7360205e-06 -11.910789 0 938400 -11.910789 -11.910789 4.855043e-08 2.323434e-08 7.7082155e-08 4.5334796e-08 -11.910789 0 938440 -11.910789 -11.910789 -2.8573978e-10 9.9506063e-11 -3.3773172e-09 2.4205918e-09 -11.910789 0 Loop time of 2.23308 on 1 procs for 919 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 = -11.9106181067 -11.9107887957 -11.9107887957 Force two-norm initial, final = 0.0550793 2.18752e-12 Force max component initial, final = 0.0498639 1.51657e-12 Final line search alpha, max atom move = 1 1.51657e-12 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057477 | 0.057477 | 0.057477 | 0.0 | 2.57 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.23 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 938440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938440 -11.91142 -11.91142 -8.2441335 -30.206307 24.799088 -19.325181 -11.91142 0 938500 -11.911426 -11.911426 -1.0672943 -0.95199905 -1.4634252 -0.78645853 -11.911426 0 938600 -11.911426 -11.911426 0.16155229 0.053774028 0.15160879 0.27927405 -11.911426 0 938700 -11.911426 -11.911426 -0.0097503376 0.0041233598 0.012716833 -0.046091206 -11.911426 0 938800 -11.911426 -11.911426 -0.0040228824 -0.044001494 0.036631148 -0.0046983009 -11.911426 0 938900 -11.911426 -11.911426 -0.0002411581 -0.00018247051 -0.00056182092 2.0817122e-05 -11.911426 0 938928 -11.911426 -11.911426 2.6203392e-05 3.3230407e-05 8.7368332e-05 -4.1988563e-05 -11.911426 0 Loop time of 1.45036 on 1 procs for 488 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9114200495 -11.9114258236 -11.9114258236 Force two-norm initial, final = 0.0198733 8.88177e-08 Force max component initial, final = 0.0135647 3.9229e-08 Final line search alpha, max atom move = 1 3.9229e-08 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032208 | 0.032208 | 0.032208 | 0.0 | 2.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.04 Other | | 0.1742 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 938928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938928 -11.909069 -11.909069 24.617412 -35.316207 33.947567 75.220875 -11.909069 0 939000 -11.909142 -11.909142 1.2632821 -2.1443127 4.7939621 1.1401969 -11.909142 0 939100 -11.909143 -11.909143 0.27975733 0.90652031 -0.02494295 -0.042305373 -11.909143 0 939200 -11.909143 -11.909143 0.14275193 0.070298284 0.4640304 -0.10607288 -11.909143 0 939300 -11.909143 -11.909143 -0.027779628 -0.016198133 -0.020896281 -0.046244469 -11.909143 0 939400 -11.909143 -11.909143 -0.00017144761 5.3101332e-05 -6.5457597e-05 -0.00050198656 -11.909143 0 939500 -11.909143 -11.909143 -0.00023896976 -0.00023282208 -0.0004363178 -4.7769405e-05 -11.909143 0 939526 -11.909143 -11.909143 -4.9214024e-05 -4.9420319e-05 -1.9771741e-05 -7.8450013e-05 -11.909143 0 Loop time of 1.26341 on 1 procs for 598 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 = -11.9090693021 -11.9091428617 -11.9091428617 Force two-norm initial, final = 0.042594 4.28646e-08 Force max component initial, final = 0.0337779 3.52263e-08 Final line search alpha, max atom move = 1 3.52263e-08 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067343 | 0.067343 | 0.067343 | 0.0 | 5.33 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1636 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 939526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939526 -11.904511 -11.904511 49.303634 -37.785098 39.19712 146.49888 -11.904511 0 939600 -11.904773 -11.904773 0.52319997 0.74607518 0.48576843 0.3377563 -11.904773 0 939700 -11.904774 -11.904774 0.088494938 0.153838 0.10095964 0.010687168 -11.904774 0 939800 -11.904774 -11.904774 0.030197015 0.054444644 0.037941071 -0.0017946704 -11.904774 0 939900 -11.904774 -11.904774 -0.0041654863 0.023069583 -0.011273257 -0.024292785 -11.904774 0 940000 -11.904774 -11.904774 0.0003898278 0.00041589848 0.00044061146 0.00031297346 -11.904774 0 940078 -11.904774 -11.904774 -3.2187416e-06 1.8815831e-05 3.6462927e-05 -6.4934982e-05 -11.904774 0 Loop time of 1.18028 on 1 procs for 552 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9045111175 -11.9047738459 -11.9047738459 Force two-norm initial, final = 0.0751395 3.62803e-08 Force max component initial, final = 0.0657933 2.91606e-08 Final line search alpha, max atom move = 1 2.91606e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95137 | 0.95137 | 0.95137 | 0.0 | 80.61 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 1.04 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 5.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.05 Other | | 0.1558 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 940078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940078 -11.898958 -11.898958 64.445867 -34.718527 39.929515 188.12661 -11.898958 0 940100 -11.899333 -11.899333 -13.37081 -20.007244 8.1149311 -28.220117 -11.899333 0 940200 -11.899367 -11.899367 -0.23304635 -0.81879832 -0.38292532 0.50258459 -11.899367 0 940300 -11.899367 -11.899367 0.30334138 0.50256314 0.27691712 0.13054388 -11.899367 0 940400 -11.899367 -11.899367 -0.0020746233 -0.0062927429 -0.0040173854 0.0040862586 -11.899367 0 940500 -11.899367 -11.899367 0.00060803319 -0.0014076785 0.0014653544 0.0017664238 -11.899367 0 940574 -11.899367 -11.899367 1.7244135e-05 2.4852423e-05 -0.00021838046 0.00024526044 -11.899367 0 Loop time of 1.08042 on 1 procs for 496 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8989579783 -11.8993673708 -11.8993673708 Force two-norm initial, final = 0.0940817 1.89524e-07 Force max component initial, final = 0.0845095 1.10168e-07 Final line search alpha, max atom move = 1 1.10168e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86965 | 0.86965 | 0.86965 | 0.0 | 80.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059992 | 0.059992 | 0.059992 | 0.0 | 5.55 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.1501 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940574 -11.893316 -11.893316 67.557626 -32.493599 36.894344 198.27213 -11.893316 0 940600 -11.89373 -11.89373 5.6166192 7.043112 11.920979 -2.1142333 -11.89373 0 940700 -11.893761 -11.893761 0.027778104 -0.10465406 -7.984525e-05 0.18806822 -11.893761 0 940800 -11.893761 -11.893761 -0.0036821135 -0.1514625 0.013419395 0.12699676 -11.893761 0 940900 -11.893761 -11.893761 0.011296143 -0.07916623 0.022527544 0.090527116 -11.893761 0 941000 -11.893761 -11.893761 -0.00013193126 0.0010851515 -0.0007315267 -0.0007494186 -11.893761 0 941100 -11.893761 -11.893761 -1.023123e-05 -3.7887546e-05 2.1647836e-06 5.029072e-06 -11.893761 0 941200 -11.893761 -11.893761 -9.7157072e-07 1.7251445e-06 -3.1148027e-06 -1.5250539e-06 -11.893761 0 941225 -11.893761 -11.893761 -1.5800174e-06 -3.3819968e-06 -7.5760314e-08 -1.2822952e-06 -11.893761 0 Loop time of 1.56333 on 1 procs for 651 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8933160898 -11.8937606272 -11.8937606272 Force two-norm initial, final = 0.098356 2.78694e-09 Force max component initial, final = 0.0890958 1.52046e-09 Final line search alpha, max atom move = 1 1.52046e-09 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074943 | 0.074943 | 0.074943 | 0.0 | 4.79 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1916 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 941225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941225 -11.888137 -11.888137 63.794937 -29.273182 32.123319 188.53467 -11.888137 0 941300 -11.888525 -11.888525 -3.5901425 -7.3475968 -3.6069858 0.18415521 -11.888525 0 941400 -11.88853 -11.88853 -0.27530073 1.2390307 -1.4035909 -0.66134201 -11.88853 0 941500 -11.888531 -11.888531 -1.0602561 -1.4180925 -0.49341874 -1.2692572 -11.888531 0 941600 -11.888531 -11.888531 0.033753938 0.028764648 0.047632866 0.024864302 -11.888531 0 941700 -11.888531 -11.888531 0.00017530942 -1.2057685e-05 0.00073701516 -0.00019902921 -11.888531 0 941800 -11.888531 -11.888531 1.0477215e-07 3.5782042e-07 -7.5166557e-07 7.0816161e-07 -11.888531 0 941900 -11.888531 -11.888531 -3.4881939e-10 -3.2075196e-10 3.619425e-10 -1.0876487e-09 -11.888531 0 941909 -11.888531 -11.888531 -5.9283267e-10 -5.1478538e-10 -2.9075219e-10 -9.7296046e-10 -11.888531 0 Loop time of 1.24665 on 1 procs for 684 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 = -11.8881371217 -11.888530872 -11.888530872 Force two-norm initial, final = 0.0930433 6.44052e-13 Force max component initial, final = 0.0847495 4.37344e-13 Final line search alpha, max atom move = 1 4.37344e-13 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055984 | 0.055984 | 0.055984 | 0.0 | 4.49 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1407 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 941909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941909 -11.883693 -11.883693 55.118162 -24.195348 26.75883 162.791 -11.883693 0 942000 -11.883986 -11.883986 -0.18124374 -6.3152925 0.41712821 5.3544331 -11.883986 0 942100 -11.883991 -11.883991 -0.78553447 0.29741377 -1.6674982 -0.98651897 -11.883991 0 942200 -11.883991 -11.883991 -0.0032184755 0.048012278 0.22251726 -0.28018497 -11.883991 0 942300 -11.883991 -11.883991 0.0023582971 -0.0048562557 0.013975969 -0.0020448219 -11.883991 0 942400 -11.883991 -11.883991 0.00015295365 0.00017731859 0.00017194136 0.000109601 -11.883991 0 942500 -11.883991 -11.883991 8.0428434e-07 8.9256282e-07 1.8652736e-06 -3.449834e-07 -11.883991 0 942600 -11.883991 -11.883991 1.3660323e-11 1.2121277e-08 9.4525521e-09 -2.1532848e-08 -11.883991 0 942615 -11.883991 -11.883991 1.2223965e-09 1.7667445e-09 5.6049291e-10 1.339952e-09 -11.883991 0 Loop time of 1.50799 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8836932562 -11.8839911974 -11.8839911974 Force two-norm initial, final = 0.0802414 3.34123e-12 Force max component initial, final = 0.0732019 7.94739e-13 Final line search alpha, max atom move = 0.5 3.9737e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074062 | 0.074062 | 0.074062 | 0.0 | 4.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.1693 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942615 -11.880118 -11.880118 44.833338 -18.848909 20.930479 132.41844 -11.880118 0 942700 -11.880315 -11.880315 0.30415346 -0.34682582 0.9356638 0.32362241 -11.880315 0 942800 -11.880316 -11.880316 0.094091882 0.11176752 0.081323822 0.089184306 -11.880316 0 942900 -11.880316 -11.880316 -0.0078275255 -0.0064781883 -0.009692917 -0.0073114711 -11.880316 0 942970 -11.880316 -11.880316 -1.7387533e-06 -2.2492604e-06 -8.0249567e-06 5.0579572e-06 -11.880316 0 Loop time of 0.651232 on 1 procs for 355 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8801179432 -11.880315608 -11.880315608 Force two-norm initial, final = 0.0651045 1.77228e-07 Force max component initial, final = 0.0595621 3.00609e-08 Final line search alpha, max atom move = 0.5 1.50305e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56227 | 0.56227 | 0.56227 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.40 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.0663 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942970 -11.877467 -11.877467 33.557689 -13.950615 15.50409 99.119592 -11.877467 0 943000 -11.877573 -11.877573 3.039245 -2.5538045 5.9970326 5.6745069 -11.877573 0 943100 -11.877578 -11.877578 0.1845296 0.241008 -0.33942359 0.65200439 -11.877578 0 943200 -11.877578 -11.877578 0.005792555 0.0096665704 0.0069101909 0.00080090378 -11.877578 0 943300 -11.877578 -11.877578 0.005937788 0.0021031927 0.0043568421 0.011353329 -11.877578 0 943400 -11.877578 -11.877578 2.6998213e-06 6.4100068e-05 2.305699e-05 -7.9057595e-05 -11.877578 0 943500 -11.877578 -11.877578 1.267979e-07 3.4403592e-07 -2.7154661e-08 6.3512447e-08 -11.877578 0 943597 -11.877578 -11.877578 -2.1029548e-07 -2.3578611e-07 -1.7742973e-07 -2.176706e-07 -11.877578 0 Loop time of 1.65511 on 1 procs for 627 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8774669889 -11.8775776893 -11.8775776893 Force two-norm initial, final = 0.0486452 1.67968e-10 Force max component initial, final = 0.0445954 1.06107e-10 Final line search alpha, max atom move = 1 1.06107e-10 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4075 | 1.4075 | 1.4075 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053221 | 0.053221 | 0.053221 | 0.0 | 3.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.1935 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943597 -11.87577 -11.87577 19.777174 -10.600303 8.9733569 60.958467 -11.87577 0 943600 -11.875782 -11.875782 25.359274 2.9628404 -10.418387 83.53337 -11.875782 0 943700 -11.875815 -11.875815 -0.40361082 -0.67055641 -0.28390751 -0.25636856 -11.875815 0 943800 -11.875816 -11.875816 -0.026379243 -0.15794184 0.086796663 -0.007992548 -11.875816 0 943900 -11.875816 -11.875816 -0.0077886613 -0.0030974041 -0.0033466852 -0.016921895 -11.875816 0 944000 -11.875816 -11.875816 0.0013414255 0.0010422504 0.0018544722 0.001127554 -11.875816 0 944088 -11.875816 -11.875816 -1.5323492e-06 3.8875145e-07 -4.4084143e-08 -4.9417148e-06 -11.875816 0 Loop time of 1.26924 on 1 procs for 491 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8757703673 -11.8758155262 -11.8758155262 Force two-norm initial, final = 0.0301391 7.58024e-09 Force max component initial, final = 0.0274314 2.22376e-09 Final line search alpha, max atom move = 0.5 1.11188e-09 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033877 | 0.033877 | 0.033877 | 0.0 | 2.67 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.1809 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 944088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944088 -11.875032 -11.875032 8.6094373 -3.8816419 3.8799538 25.83 -11.875032 0 944100 -11.875039 -11.875039 -3.0706398 -6.434756 -7.9330616 5.1558983 -11.875039 0 944200 -11.875041 -11.875041 0.059323814 -0.011831347 0.025184389 0.1646184 -11.875041 0 944300 -11.875041 -11.875041 0.0016495879 0.0015585361 0.0024732013 0.00091702623 -11.875041 0 944400 -11.875041 -11.875041 -9.9923769e-06 3.533462e-05 -1.8056176e-05 -4.7255576e-05 -11.875041 0 944417 -11.875041 -11.875041 -1.0690893e-05 -9.866349e-06 1.6529672e-06 -2.3859297e-05 -11.875041 0 Loop time of 0.623325 on 1 procs for 329 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8750319412 -11.8750406895 -11.8750406895 Force two-norm initial, final = 0.0128029 1.6642e-08 Force max component initial, final = 0.0116249 1.0738e-08 Final line search alpha, max atom move = 1 1.0738e-08 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52277 | 0.52277 | 0.52277 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 3.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.07 Other | | 0.07576 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944417 -11.875245 -11.875245 -2.9532053 0.25267973 -1.2652623 -7.8470335 -11.875245 0 944500 -11.875246 -11.875246 0.011504466 0.012037498 0.040242498 -0.017766599 -11.875246 0 944600 -11.875246 -11.875246 4.2545343e-05 -0.00012533282 0.00042350346 -0.00017053462 -11.875246 0 944611 -11.875246 -11.875246 -5.5238544e-05 0.00024645809 -6.7016532e-05 -0.00034515719 -11.875246 0 Loop time of 0.375005 on 1 procs for 194 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 = -11.8752452609 -11.8752458778 -11.8752458778 Force two-norm initial, final = 0.00377115 1.95464e-07 Force max component initial, final = 0.00353178 1.55347e-07 Final line search alpha, max atom move = 1 1.55347e-07 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31392 | 0.31392 | 0.31392 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.88 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.06 Other | | 0.04623 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 944611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944611 -11.876417 -11.876417 -12.09474 7.6460753 -5.7112128 -38.219084 -11.876417 0 944700 -11.876436 -11.876436 -0.73416319 -1.0345238 -1.4899543 0.32198853 -11.876436 0 944800 -11.876437 -11.876437 0.013957893 0.050749227 -0.12897212 0.12009657 -11.876437 0 944900 -11.876437 -11.876437 -0.048912091 -0.02640934 -0.10151459 -0.018812338 -11.876437 0 944993 -11.876437 -11.876437 -2.070226e-06 9.356516e-06 7.0322993e-06 -2.2599493e-05 -11.876437 0 Loop time of 0.961046 on 1 procs for 382 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8764173176 -11.8764365373 -11.8764365373 Force two-norm initial, final = 0.0190281 7.15839e-08 Force max component initial, final = 0.0172013 1.41888e-08 Final line search alpha, max atom move = 0.5 7.09441e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83068 | 0.83068 | 0.83068 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 4.99 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.08185 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944993 -11.878541 -11.878541 -24.225394 11.176312 -10.873713 -72.97878 -11.878541 0 945000 -11.878586 -11.878586 6.333833 8.8940378 0.43806233 9.6693987 -11.878586 0 945100 -11.878606 -11.878606 -0.060747528 -0.052500816 0.029427741 -0.15916951 -11.878606 0 945200 -11.878606 -11.878606 -0.06127604 -0.081229871 0.01242868 -0.11502693 -11.878606 0 945300 -11.878606 -11.878606 -0.0004803324 -0.00092832143 -0.0018646619 0.0013519861 -11.878606 0 945369 -11.878606 -11.878606 1.1368102e-07 -2.2783621e-07 6.7540155e-08 5.0133912e-07 -11.878606 0 Loop time of 0.978477 on 1 procs for 376 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8785407878 -11.8786064391 -11.8786064391 Force two-norm initial, final = 0.0358407 1.23062e-08 Force max component initial, final = 0.0328431 2.57527e-09 Final line search alpha, max atom move = 0.5 1.28764e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84798 | 0.84798 | 0.84798 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 2.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.1025 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 945369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945369 -11.881603 -11.881603 -34.482043 14.544199 -15.218584 -102.77174 -11.881603 0 945400 -11.881728 -11.881728 -6.2658365 -9.7094518 9.729981 -18.818039 -11.881728 0 945500 -11.881737 -11.881737 0.030462139 0.10195736 0.015478597 -0.02604954 -11.881737 0 945600 -11.881737 -11.881737 -0.013519586 -0.028323641 0.089307238 -0.10154236 -11.881737 0 945700 -11.881737 -11.881737 -0.0017889653 -0.00028645464 -0.00053880158 -0.0045416396 -11.881737 0 945800 -11.881737 -11.881737 -4.744561e-05 -3.8174942e-05 -4.3168558e-05 -6.0993329e-05 -11.881737 0 945900 -11.881737 -11.881737 6.4350467e-06 2.8770239e-06 6.9214192e-06 9.5066971e-06 -11.881737 0 946000 -11.881737 -11.881737 -4.5922485e-07 1.6041839e-06 -1.2809977e-06 -1.7008608e-06 -11.881737 0 946092 -11.881737 -11.881737 -8.6138e-09 -6.6030711e-09 -1.6484984e-08 -2.7533454e-09 -11.881737 0 Loop time of 1.36799 on 1 procs for 723 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8816032275 -11.8817374068 -11.8817374068 Force two-norm initial, final = 0.050452 1.34128e-11 Force max component initial, final = 0.0462441 7.41632e-12 Final line search alpha, max atom move = 0.5 3.70816e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06113 | 0.06113 | 0.06113 | 0.0 | 4.47 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1633 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946092 -11.885565 -11.885565 -43.825006 18.979181 -19.855248 -130.59895 -11.885565 0 946100 -11.885716 -11.885716 -3.9598579 -8.7970708 7.8499832 -10.932486 -11.885716 0 946200 -11.885784 -11.885784 -1.0019412 -0.25575825 -1.3811989 -1.3688664 -11.885784 0 946300 -11.885785 -11.885785 0.27482576 0.0052989747 0.23998662 0.57919169 -11.885785 0 946400 -11.885785 -11.885785 0.074049384 -0.11226978 0.14946128 0.18495666 -11.885785 0 946500 -11.885785 -11.885785 -0.090950668 -0.11536289 -0.087040446 -0.070448664 -11.885785 0 946600 -11.885785 -11.885785 -0.00032353391 -0.00084429818 2.4166484e-06 -0.00012872019 -11.885785 0 946700 -11.885785 -11.885785 5.1456144e-05 5.4663191e-05 6.8489695e-05 3.1215546e-05 -11.885785 0 946798 -11.885785 -11.885785 4.1886889e-09 -8.0926991e-08 1.2785041e-07 -3.4357355e-08 -11.885785 0 Loop time of 1.3774 on 1 procs for 706 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8855649884 -11.8857849579 -11.8857849579 Force two-norm initial, final = 0.0641747 5.0936e-10 Force max component initial, final = 0.0587531 1.00588e-10 Final line search alpha, max atom move = 0.5 5.02939e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 83.26 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.23 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 3.77 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.07 Other | | 0.1743 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 946798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946798 -11.89033 -11.89033 -51.865494 23.121257 -25.187792 -153.52995 -11.89033 0 946800 -11.890354 -11.890354 -36.839372 -66.850471 -49.231122 5.5634787 -11.890354 0 946900 -11.890638 -11.890638 -1.1367659 -1.8834043 2.5224967 -4.0493901 -11.890638 0 947000 -11.89064 -11.89064 1.0296225 1.9848114 0.53769805 0.5663579 -11.89064 0 947100 -11.89064 -11.89064 -0.088889873 -0.13146542 -0.35220751 0.21700331 -11.89064 0 947200 -11.89064 -11.89064 -0.0082394026 0.013102662 -0.054991487 0.017170617 -11.89064 0 947300 -11.89064 -11.89064 0.0018645282 0.00089979732 0.0011221132 0.0035716741 -11.89064 0 947400 -11.89064 -11.89064 -0.00049605045 -0.00064147748 0.00027581495 -0.0011224888 -11.89064 0 947500 -11.89064 -11.89064 -1.4763478e-05 -1.6309138e-05 -1.4264262e-05 -1.3717035e-05 -11.89064 0 947527 -11.89064 -11.89064 1.0635642e-07 4.4586319e-07 -3.2241587e-08 -9.4552328e-08 -11.89064 0 Loop time of 1.3913 on 1 procs for 729 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8903302862 -11.8906404803 -11.8906404803 Force two-norm initial, final = 0.0756497 1.86455e-09 Force max component initial, final = 0.0690506 4.71054e-10 Final line search alpha, max atom move = 0.5 2.35527e-10 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 83.91 Neigh | 0.0029321 | 0.0029321 | 0.0029321 | 0.0 | 0.21 Comm | 0.051963 | 0.051963 | 0.051963 | 0.0 | 3.73 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.07 Other | | 0.1677 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 947527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947527 -11.895699 -11.895699 -58.431993 25.917121 -29.669659 -171.54344 -11.895699 0 947600 -11.896079 -11.896079 -3.0774645 -8.7551858 -4.785596 4.3083882 -11.896079 0 947700 -11.896084 -11.896084 -0.35099852 1.087617 -1.7557971 -0.38481554 -11.896084 0 947800 -11.896085 -11.896085 0.41819245 0.36562766 0.65644749 0.2325022 -11.896085 0 947900 -11.896085 -11.896085 -0.045854896 -0.028820471 -0.072709456 -0.03603476 -11.896085 0 948000 -11.896085 -11.896085 -0.015398727 -0.028075782 0.010019702 -0.0281401 -11.896085 0 948100 -11.896085 -11.896085 -0.00086733112 0.001226734 -0.0064592433 0.002630516 -11.896085 0 948200 -11.896085 -11.896085 0.0017698139 -0.0013878154 0.012744022 -0.0060467653 -11.896085 0 948233 -11.896085 -11.896085 -3.8313683e-06 0.00045731464 -0.00025692987 -0.00021187888 -11.896085 0 Loop time of 1.67388 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8956992622 -11.8960849166 -11.8960849166 Force two-norm initial, final = 0.0845325 7.99824e-07 Force max component initial, final = 0.077128 2.0552e-07 Final line search alpha, max atom move = 0.5 1.0276e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062934 | 0.062934 | 0.062934 | 0.0 | 3.76 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.2151 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 948233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948233 -11.901307 -11.901307 -58.271802 29.536564 -32.983022 -171.36895 -11.901307 0 948300 -11.901703 -11.901703 2.9156972 -1.0743328 4.7414185 5.080006 -11.901703 0 948400 -11.901709 -11.901709 -0.0061594113 -0.049476767 -0.12304388 0.15404242 -11.901709 0 948500 -11.901709 -11.901709 -0.0099246407 -0.003797055 -0.007890831 -0.018086036 -11.901709 0 948600 -11.901709 -11.901709 -0.0039004687 -0.0023579386 -0.0054361997 -0.0039072678 -11.901709 0 948700 -11.901709 -11.901709 2.5539922e-05 -2.6575172e-06 5.2750449e-05 2.6526835e-05 -11.901709 0 948800 -11.901709 -11.901709 -1.5645732e-07 5.6517129e-07 -8.7518773e-07 -1.5935551e-07 -11.901709 0 948862 -11.901709 -11.901709 4.4512257e-08 -1.986791e-08 1.3028716e-07 2.3117523e-08 -11.901709 0 Loop time of 1.18667 on 1 procs for 629 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 = -11.9013071077 -11.901708568 -11.901708568 Force two-norm initial, final = 0.0851854 6.16045e-11 Force max component initial, final = 0.0770228 5.85433e-11 Final line search alpha, max atom move = 1 5.85433e-11 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99021 | 0.99021 | 0.99021 | 0.0 | 83.44 Neigh | 0.0052159 | 0.0052159 | 0.0052159 | 0.0 | 0.44 Comm | 0.046394 | 0.046394 | 0.046394 | 0.0 | 3.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.07 Other | | 0.1438 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 4 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 : 948862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948862 -11.90649 -11.90649 -52.706464 31.692082 -34.869889 -154.94158 -11.90649 0 948900 -11.906809 -11.906809 -3.2059176 -3.838314 -2.8225989 -2.95684 -11.906809 0 949000 -11.906826 -11.906826 0.25456573 -1.4261843 1.0760859 1.1137956 -11.906826 0 949100 -11.906826 -11.906826 0.0044436467 -0.0045123257 0.010488559 0.0073547068 -11.906826 0 949167 -11.906826 -11.906826 -0.00092469948 -0.001773993 -0.0041955946 0.0031954892 -11.906826 0 Loop time of 0.581335 on 1 procs for 305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9064903701 -11.9068258776 -11.9068258776 Force two-norm initial, final = 0.0779026 2.53928e-06 Force max component initial, final = 0.0696158 1.88472e-06 Final line search alpha, max atom move = 1 1.88472e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48113 | 0.48113 | 0.48113 | 0.0 | 82.76 Neigh | 0.0063348 | 0.0063348 | 0.0063348 | 0.0 | 1.09 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 3.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.0707 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 4 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 : 949167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949167 -11.910314 -11.910314 -38.074229 32.181751 -34.28641 -112.11803 -11.910314 0 949200 -11.910479 -11.910479 -9.7182443 2.7636439 -23.181375 -8.7370021 -11.910479 0 949300 -11.910488 -11.910488 -0.26623701 -0.43036412 -0.11835321 -0.2499937 -11.910488 0 949400 -11.910488 -11.910488 0.0027974004 0.019377774 0.012278169 -0.023263741 -11.910488 0 949500 -11.910488 -11.910488 1.6329962e-05 2.669173e-05 -5.6999967e-05 7.9298124e-05 -11.910488 0 949600 -11.910488 -11.910488 1.2689462e-05 -6.6250733e-05 -5.5856603e-05 0.00016017572 -11.910488 0 949700 -11.910488 -11.910488 1.2080985e-06 1.1466247e-06 6.5368812e-07 1.8239826e-06 -11.910488 0 949743 -11.910488 -11.910488 4.9405447e-08 9.1739526e-08 8.029201e-08 -2.3815195e-08 -11.910488 0 Loop time of 1.38082 on 1 procs for 576 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 = -11.9103138146 -11.9104880991 -11.9104880991 Force two-norm initial, final = 0.058267 5.62795e-11 Force max component initial, final = 0.0503597 4.11905e-11 Final line search alpha, max atom move = 1 4.11905e-11 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039998 | 0.039998 | 0.039998 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.1508 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949743 -11.91165 -11.91165 -12.130431 31.652798 -29.747352 -38.296738 -11.91165 0 949800 -11.911671 -11.911671 0.057612983 0.20960975 -0.37596729 0.33919649 -11.911671 0 949900 -11.911672 -11.911672 -0.059625636 0.14654094 0.17591982 -0.50133767 -11.911672 0 950000 -11.911672 -11.911672 0.064067592 0.11574407 -0.027442496 0.1039012 -11.911672 0 950100 -11.911672 -11.911672 -7.9397289e-05 0.025477706 -0.032150164 0.0064342666 -11.911672 0 950200 -11.911672 -11.911672 0.00088343514 0.0074616364 -0.006042122 0.001230791 -11.911672 0 950300 -11.911672 -11.911672 0.00016328373 0.00021424968 -0.00044082041 0.0007164219 -11.911672 0 950400 -11.911672 -11.911672 1.2814644e-05 -3.9960342e-07 2.0755235e-05 1.80883e-05 -11.911672 0 950456 -11.911672 -11.911672 -4.796556e-09 -2.3084816e-07 1.514764e-07 6.4982089e-08 -11.911672 0 Loop time of 2.18166 on 1 procs for 713 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9116502007 -11.9116716875 -11.9116716875 Force two-norm initial, final = 0.0269302 1.966e-09 Force max component initial, final = 0.0171981 3.81514e-10 Final line search alpha, max atom move = 0.5 1.90757e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9262 | 1.9262 | 1.9262 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066481 | 0.066481 | 0.066481 | 0.0 | 3.05 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.04 Other | | 0.1881 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 950456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950456 -11.909714 -11.909714 22.096672 28.335582 -22.304412 60.258845 -11.909714 0 950500 -11.909759 -11.909759 -0.41544473 -1.7604965 -5.3246114 5.8387737 -11.909759 0 950600 -11.90976 -11.90976 0.0019409071 0.0038363709 -0.004256608 0.0062429585 -11.90976 0 950700 -11.90976 -11.90976 -0.00018617328 -0.0064494165 0.0033560438 0.0025348529 -11.90976 0 950800 -11.90976 -11.90976 -0.00087870618 0.0034111622 -0.002732458 -0.0033148227 -11.90976 0 950866 -11.90976 -11.90976 -0.0001933387 0.0025254033 -0.0021294833 -0.00097593617 -11.90976 0 Loop time of 0.658846 on 1 procs for 410 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 = -11.9097141214 -11.9097600183 -11.9097600183 Force two-norm initial, final = 0.0333609 1.55848e-06 Force max component initial, final = 0.0270589 1.13408e-06 Final line search alpha, max atom move = 1 1.13408e-06 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54335 | 0.54335 | 0.54335 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042076 | 0.042076 | 0.042076 | 0.0 | 6.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.0729 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 950866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950866 -11.904625 -11.904625 56.052916 20.142501 -12.75914 160.77539 -11.904625 0 950900 -11.904924 -11.904924 -2.0771107 4.8311996 -6.8865092 -4.1760225 -11.904924 0 951000 -11.904935 -11.904935 0.74423455 0.82593333 0.064728789 1.3420415 -11.904935 0 951100 -11.904935 -11.904935 0.15577316 0.16567366 0.28671286 0.014932981 -11.904935 0 951200 -11.904935 -11.904935 0.036962706 0.11773992 0.011313413 -0.018165217 -11.904935 0 951300 -11.904935 -11.904935 0.0033570717 0.0047101058 -0.001137015 0.0064981244 -11.904935 0 951400 -11.904935 -11.904935 -0.00016733509 -0.0044383266 -0.0021539112 0.0060902325 -11.904935 0 951500 -11.904935 -11.904935 -0.0038684182 -0.0046610094 -0.0055668514 -0.0013773938 -11.904935 0 951572 -11.904935 -11.904935 5.128926e-06 -2.7401243e-05 9.7341357e-06 3.3053885e-05 -11.904935 0 Loop time of 1.49514 on 1 procs for 706 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9046253276 -11.9049351331 -11.9049351331 Force two-norm initial, final = 0.0786436 2.68418e-07 Force max component initial, final = 0.0722033 5.04087e-08 Final line search alpha, max atom move = 0.5 2.52044e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063261 | 0.063261 | 0.063261 | 0.0 | 4.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.1559 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951572 -11.897407 -11.897407 83.094208 11.258045 -2.6049317 240.62951 -11.897407 0 951600 -11.898031 -11.898031 -6.9817656 -5.7125305 -11.435274 -3.797492 -11.898031 0 951700 -11.898068 -11.898068 -0.89242571 -0.27218409 -0.16981489 -2.2352781 -11.898068 0 951800 -11.898068 -11.898068 -0.0031638306 0.0069156289 -0.023800533 0.0073934119 -11.898068 0 951862 -11.898068 -11.898068 -0.01390756 -0.014466513 -0.012392745 -0.014863422 -11.898068 0 Loop time of 0.531953 on 1 procs for 290 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 = -11.8974073578 -11.8980680448 -11.8980680448 Force two-norm initial, final = 0.116615 1.17451e-05 Force max component initial, final = 0.108095 6.67637e-06 Final line search alpha, max atom move = 1 6.67637e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43042 | 0.43042 | 0.43042 | 0.0 | 80.91 Neigh | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 1.45 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 3.65 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.07 Other | | 0.07399 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 7 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 : 951862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951862 -11.889353 -11.889353 95.598865 -1.132234 3.6782556 284.25057 -11.889353 0 951900 -11.890208 -11.890208 0.92136744 12.825457 -7.9400244 -2.1213304 -11.890208 0 952000 -11.89024 -11.89024 -0.20267098 0.69934809 0.66758887 -1.9749499 -11.89024 0 952100 -11.89024 -11.89024 0.38289709 0.50616799 0.18254668 0.4599766 -11.89024 0 952200 -11.89024 -11.89024 0.039129699 -0.19831078 0.22635695 0.089342926 -11.89024 0 952300 -11.89024 -11.89024 -0.0083459905 0.0061923011 0.021624002 -0.052854274 -11.89024 0 952400 -11.89024 -11.89024 0.020548979 0.032893366 0.027670363 0.0010832083 -11.89024 0 952500 -11.89024 -11.89024 0.01510418 0.0044415937 0.0035373999 0.037333546 -11.89024 0 952600 -11.89024 -11.89024 -0.0054494929 -0.0054684186 -0.0054750596 -0.0054050005 -11.89024 0 952700 -11.89024 -11.89024 -0.00035830941 -0.00096429364 -0.00055308532 0.00044245073 -11.89024 0 952800 -11.89024 -11.89024 7.4770312e-05 5.7108315e-06 0.00010818166 0.00011041844 -11.89024 0 952900 -11.89024 -11.89024 5.6520709e-07 1.8488518e-07 9.4910124e-07 5.6163487e-07 -11.89024 0 953000 -11.89024 -11.89024 1.730955e-09 -2.5267697e-09 9.5017968e-09 -1.7821622e-09 -11.89024 0 953100 -11.89024 -11.89024 -1.6819005e-09 -3.0564664e-09 -4.9703878e-10 -1.4921964e-09 -11.89024 0 953116 -11.89024 -11.89024 -2.1641614e-09 -2.3040995e-09 -2.174097e-09 -2.0142876e-09 -11.89024 0 Loop time of 2.47467 on 1 procs for 1254 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8893531306 -11.890240128 -11.890240128 Force two-norm initial, final = 0.137522 1.78773e-12 Force max component initial, final = 0.127743 1.03611e-12 Final line search alpha, max atom move = 1 1.03611e-12 Iterations, force evaluations = 1254 2505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0892 | 2.0892 | 2.0892 | 0.0 | 84.43 Neigh | 0.0045393 | 0.0045393 | 0.0045393 | 0.0 | 0.18 Comm | 0.097174 | 0.097174 | 0.097174 | 0.0 | 3.93 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.06 Other | | 0.2819 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 4 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 : 953116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953116 -11.881386 -11.881386 99.266697 -7.2080181 7.3308147 297.6773 -11.881386 0 953200 -11.88232 -11.88232 1.77285 -2.4602141 2.475046 5.3037181 -11.88232 0 953300 -11.882328 -11.882328 -0.0090301817 -0.01471632 -0.18982775 0.17745353 -11.882328 0 953400 -11.882328 -11.882328 -0.0047356689 -0.053696999 0.00669044 0.032799552 -11.882328 0 953500 -11.882328 -11.882328 0.00069322405 0.0046336655 -0.0032629481 0.00070895478 -11.882328 0 953600 -11.882328 -11.882328 2.1881617e-07 1.3530244e-06 -3.4280964e-07 -3.5376628e-07 -11.882328 0 953700 -11.882328 -11.882328 -9.0562449e-07 -5.7863241e-07 -1.6803859e-06 -4.5785516e-07 -11.882328 0 953800 -11.882328 -11.882328 -3.3571054e-07 -4.8714907e-07 -1.9096277e-07 -3.2901978e-07 -11.882328 0 953822 -11.882328 -11.882328 -4.3651183e-10 -2.5241719e-09 3.4239295e-10 8.7224345e-10 -11.882328 0 Loop time of 1.1828 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8813862058 -11.8823275961 -11.8823275961 Force two-norm initial, final = 0.143808 2.56486e-11 Force max component initial, final = 0.133842 7.16167e-12 Final line search alpha, max atom move = 0.5 3.58083e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98865 | 0.98865 | 0.98865 | 0.0 | 83.59 Neigh | 0.0089347 | 0.0089347 | 0.0089347 | 0.0 | 0.76 Comm | 0.046244 | 0.046244 | 0.046244 | 0.0 | 3.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.138 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 6 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 : 953822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953822 -11.874023 -11.874023 94.181518 -12.673186 8.781345 286.4364 -11.874023 0 953900 -11.874879 -11.874879 -2.4102095 -2.7479259 -0.56635998 -3.9163428 -11.874879 0 954000 -11.874882 -11.874882 -0.8473874 -1.0909989 0.11294632 -1.5641096 -11.874882 0 954100 -11.874882 -11.874882 -0.44400664 -0.88387506 -0.25583205 -0.19231281 -11.874882 0 954200 -11.874882 -11.874882 -0.003091958 0.090068212 -0.091072505 -0.0082715808 -11.874882 0 954300 -11.874882 -11.874882 -0.003851524 0.00078613024 0.00098968755 -0.01333039 -11.874882 0 954400 -11.874882 -11.874882 -0.0017332256 -0.00079507585 -0.00070532247 -0.0036992786 -11.874882 0 954434 -11.874882 -11.874882 0.00033359566 0.0018937072 0.0015072032 -0.0024001235 -11.874882 0 Loop time of 1.44202 on 1 procs for 612 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8740229524 -11.8748823358 -11.8748823358 Force two-norm initial, final = 0.138286 1.6039e-06 Force max component initial, final = 0.128855 1.07966e-06 Final line search alpha, max atom move = 1 1.07966e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 80.50 Neigh | 0.021108 | 0.021108 | 0.021108 | 0.0 | 1.46 Comm | 0.091942 | 0.091942 | 0.091942 | 0.0 | 6.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.05 Other | | 0.1673 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 9 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 : 954434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954434 -11.877516 -11.877516 -30.30616 -6.479557 8.395559 -92.834483 -11.877516 0 954500 -11.877619 -11.877619 -4.8423436 -6.5639639 -7.9715604 0.0084936276 -11.877619 0 954600 -11.877624 -11.877624 -1.0654484 -0.54951074 -2.0795485 -0.567286 -11.877624 0 954700 -11.877624 -11.877624 0.00088203264 -0.53443686 0.17683983 0.36024313 -11.877624 0 954800 -11.877624 -11.877624 0.21749462 0.099244369 0.38914547 0.16409402 -11.877624 0 954900 -11.877624 -11.877624 -0.030624768 0.014994601 -0.049975859 -0.056893046 -11.877624 0 955000 -11.877624 -11.877624 7.0995987e-05 -0.0003175654 0.00025095851 0.00027959485 -11.877624 0 955100 -11.877624 -11.877624 -1.8527984e-06 8.7678626e-06 -1.445563e-06 -1.2880695e-05 -11.877624 0 955140 -11.877624 -11.877624 9.1429131e-09 -1.2765015e-07 8.7439953e-08 6.7638937e-08 -11.877624 0 Loop time of 1.25127 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.877516403 -11.8776238632 -11.8776238632 Force two-norm initial, final = 0.0449652 2.72333e-09 Force max component initial, final = 0.0417832 6.06878e-10 Final line search alpha, max atom move = 0.5 3.03439e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 3.54 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1449 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955140 -11.870299 -11.870299 84.349916 -16.952389 10.8271 259.17504 -11.870299 0 955200 -11.87098 -11.87098 2.6964505 5.3022356 -0.48571306 3.2728289 -11.87098 0 955300 -11.870995 -11.870995 -0.54742139 -0.14002059 -0.49278583 -1.0094577 -11.870995 0 955400 -11.870995 -11.870995 -0.085199614 -0.23009909 -0.065728248 0.0402285 -11.870995 0 955500 -11.870995 -11.870995 0.0022678385 0.0043719187 0.0031484638 -0.00071686692 -11.870995 0 955600 -11.870995 -11.870995 0.0014059173 0.017172231 -0.019043091 0.0060886119 -11.870995 0 955700 -11.870995 -11.870995 -0.00231586 -0.0017776534 -0.003022508 -0.0021474186 -11.870995 0 955800 -11.870995 -11.870995 8.9632923e-06 -4.8927632e-05 0.00011435546 -3.8537952e-05 -11.870995 0 955846 -11.870995 -11.870995 -3.2201356e-09 -6.26125e-07 3.0879759e-07 3.07667e-07 -11.870995 0 Loop time of 1.31634 on 1 procs for 706 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8702989077 -11.8709946836 -11.8709946836 Force two-norm initial, final = 0.12505 3.50809e-09 Force max component initial, final = 0.116628 7.30483e-10 Final line search alpha, max atom move = 0.5 3.65241e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 3.26 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.1446 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955846 -11.864707 -11.864707 74.088257 -16.5349 10.745934 228.05374 -11.864707 0 955900 -11.865234 -11.865234 -4.5245551 -8.3484908 -5.8380127 0.61283822 -11.865234 0 956000 -11.865247 -11.865247 0.078210973 0.067387363 -0.22745798 0.39470353 -11.865247 0 956100 -11.865247 -11.865247 0.0022123855 -0.0033510161 0.0047097288 0.0052784438 -11.865247 0 956142 -11.865247 -11.865247 2.8864444e-05 0.00012173536 0.00013478485 -0.00016992688 -11.865247 0 Loop time of 0.426345 on 1 procs for 296 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.864706997 -11.8652465718 -11.8652465718 Force two-norm initial, final = 0.109985 2.56118e-07 Force max component initial, final = 0.102672 7.65013e-08 Final line search alpha, max atom move = 1 7.65013e-08 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 83.55 Neigh | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 1.80 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.06 Other | | 0.04564 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 7 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 : 956142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956142 -11.860057 -11.860057 60.39615 -17.167761 9.1146694 189.24154 -11.860057 0 956200 -11.860434 -11.860434 -2.203419 -5.2398567 -0.54656283 -0.82383753 -11.860434 0 956300 -11.860439 -11.860439 0.54226177 0.49794313 0.09451037 1.0343318 -11.860439 0 956400 -11.860439 -11.860439 0.0097900837 -0.016360235 0.022703408 0.023027078 -11.860439 0 956500 -11.860439 -11.860439 0.00025707324 0.0015900817 2.2416102e-05 -0.00084127808 -11.860439 0 956600 -11.860439 -11.860439 3.0382384e-06 7.6038501e-06 -1.0053631e-05 1.1564496e-05 -11.860439 0 956700 -11.860439 -11.860439 -3.0621181e-09 -3.0091212e-09 -1.106234e-08 4.8851068e-09 -11.860439 0 956739 -11.860439 -11.860439 -2.6871715e-09 -3.4054846e-09 -1.2197856e-08 7.5418265e-09 -11.860439 0 Loop time of 1.6507 on 1 procs for 597 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8600567231 -11.8604389249 -11.8604389249 Force two-norm initial, final = 0.091467 6.68926e-12 Force max component initial, final = 0.0852342 5.49566e-12 Final line search alpha, max atom move = 1 5.49566e-12 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 86.07 Neigh | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.12 Comm | 0.060585 | 0.060585 | 0.060585 | 0.0 | 3.67 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.1666 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 2 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 : 956739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956739 -11.856326 -11.856326 49.124647 -14.203042 8.0163726 153.56061 -11.856326 0 956800 -11.856577 -11.856577 -0.070505374 -0.92661854 0.86159693 -0.14649451 -11.856577 0 956900 -11.856579 -11.856579 0.0082847025 0.014936452 0.0057007751 0.0042168805 -11.856579 0 957000 -11.856579 -11.856579 -2.3363791e-05 0.00028285193 4.3441439e-05 -0.00039638474 -11.856579 0 957094 -11.856579 -11.856579 -1.5120115e-07 3.7708734e-06 -4.2537081e-06 2.9231308e-08 -11.856579 0 Loop time of 0.60212 on 1 procs for 355 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 = -11.8563263759 -11.8565785414 -11.8565785414 Force two-norm initial, final = 0.0741384 1.47533e-08 Force max component initial, final = 0.0691884 3.99186e-09 Final line search alpha, max atom move = 0.5 1.99593e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50427 | 0.50427 | 0.50427 | 0.0 | 83.75 Neigh | 0.003526 | 0.003526 | 0.003526 | 0.0 | 0.59 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 3.92 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.07017 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 2 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 : 957094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957094 -11.853502 -11.853502 36.532456 -11.673405 5.2651869 116.00558 -11.853502 0 957100 -11.8536 -11.8536 -5.0382652 -7.5899406 -0.76985603 -6.7549989 -11.8536 0 957200 -11.853648 -11.853648 0.28209869 0.50083503 0.1418733 0.20358774 -11.853648 0 957300 -11.853648 -11.853648 -0.14602934 -0.16753692 -0.024732137 -0.24581896 -11.853648 0 957400 -11.853648 -11.853648 -0.0015170501 6.8439301e-05 -0.00457974 -3.9849555e-05 -11.853648 0 957500 -11.853648 -11.853648 1.1189471e-05 1.0146338e-06 1.637259e-05 1.6181188e-05 -11.853648 0 957594 -11.853648 -11.853648 -4.7053133e-07 -1.8245407e-06 -1.7606336e-06 2.1735803e-06 -11.853648 0 Loop time of 0.905181 on 1 procs for 500 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 = -11.8535021619 -11.8536484918 -11.8536484918 Force two-norm initial, final = 0.0560179 2.008e-09 Force max component initial, final = 0.0522833 9.79624e-10 Final line search alpha, max atom move = 1 9.79624e-10 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75823 | 0.75823 | 0.75823 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 3.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.1131 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957594 -11.851559 -11.851559 24.727851 -9.0287101 3.3948064 79.817458 -11.851559 0 957600 -11.851606 -11.851606 -3.3853087 -5.7845848 -1.1348166 -3.2365247 -11.851606 0 957700 -11.851629 -11.851629 -0.25487541 -0.2407473 -0.39905415 -0.12482478 -11.851629 0 957800 -11.851629 -11.851629 -0.058280886 -0.011966558 -0.11295884 -0.049917263 -11.851629 0 957900 -11.851629 -11.851629 -0.00090965674 -0.0034292352 -0.0016805751 0.0023808401 -11.851629 0 958000 -11.851629 -11.851629 -0.00099892227 -0.00075195799 -0.0017693014 -0.00047550747 -11.851629 0 958100 -11.851629 -11.851629 -7.3378193e-05 -0.00012512924 -5.0500079e-05 -4.4505262e-05 -11.851629 0 958200 -11.851629 -11.851629 -3.1471515e-08 -4.4468194e-08 -2.3431897e-08 -2.6514454e-08 -11.851629 0 958244 -11.851629 -11.851629 5.3919419e-09 5.1740391e-09 -4.5931495e-10 1.1461101e-08 -11.851629 0 Loop time of 1.74954 on 1 procs for 650 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8515588728 -11.8516289964 -11.8516289964 Force two-norm initial, final = 0.0385586 7.69443e-12 Force max component initial, final = 0.0359817 5.16665e-12 Final line search alpha, max atom move = 1 5.16665e-12 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053624 | 0.053624 | 0.053624 | 0.0 | 3.07 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.04 Other | | 0.1831 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 958244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958244 -11.850475 -11.850475 15.041997 -3.0835275 2.4893516 45.720168 -11.850475 0 958300 -11.850497 -11.850497 1.0348914 1.4982308 0.48195612 1.1244873 -11.850497 0 958400 -11.850498 -11.850498 -0.058306792 -0.081012959 -0.038333292 -0.055574124 -11.850498 0 958500 -11.850498 -11.850498 -0.00024951093 -0.0063737401 0.0045620317 0.0010631756 -11.850498 0 958599 -11.850498 -11.850498 4.3664217e-07 -1.5862301e-06 -3.0567519e-06 5.9529086e-06 -11.850498 0 Loop time of 0.806627 on 1 procs for 355 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8504749075 -11.8504975471 -11.8504975471 Force two-norm initial, final = 0.0219538 1.69698e-08 Force max component initial, final = 0.0206139 4.89219e-09 Final line search alpha, max atom move = 0.5 2.44609e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68007 | 0.68007 | 0.68007 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 4.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.05 Other | | 0.08827 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958599 -11.850242 -11.850242 2.7057588 -1.2529379 0.2898509 9.0803634 -11.850242 0 958600 -11.850243 -11.850243 -2.082679 -2.3210422 -1.9754035 -1.9515913 -11.850243 0 958700 -11.850244 -11.850244 0.019060339 0.037081925 0.026776032 -0.0066769391 -11.850244 0 958800 -11.850244 -11.850244 -3.5932005e-05 3.5870995e-05 -4.3121131e-05 -0.00010054588 -11.850244 0 958900 -11.850244 -11.850244 -2.703988e-08 7.9653381e-07 -1.8048547e-06 9.272013e-07 -11.850244 0 958954 -11.850244 -11.850244 -1.2790544e-09 -1.1932289e-07 8.1963122e-08 3.3522603e-08 -11.850244 0 Loop time of 0.702103 on 1 procs for 355 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8502424579 -11.8502435311 -11.8502435311 Force two-norm initial, final = 0.00444585 1.54152e-10 Force max component initial, final = 0.00409448 5.38056e-11 Final line search alpha, max atom move = 0.5 2.69028e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61266 | 0.61266 | 0.61266 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.21 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.06 Other | | 0.06643 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958954 -11.850858 -11.850858 -6.7614228 3.310119 -0.61514781 -22.97924 -11.850858 0 959000 -11.850864 -11.850864 -0.12748341 0.23790565 -0.3246223 -0.29573357 -11.850864 0 959100 -11.850864 -11.850864 -0.11134371 -0.10136375 -0.049602082 -0.18306531 -11.850864 0 959200 -11.850864 -11.850864 -0.00011090962 -0.00019808418 -3.3995914e-05 -0.00010064876 -11.850864 0 959300 -11.850864 -11.850864 -6.3648659e-07 -4.787731e-07 -4.3970805e-07 -9.9097861e-07 -11.850864 0 959309 -11.850864 -11.850864 2.3913518e-09 -4.7106509e-08 -1.3642324e-08 6.7922888e-08 -11.850864 0 Loop time of 0.79799 on 1 procs for 355 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8508579499 -11.8508641918 -11.8508641918 Force two-norm initial, final = 0.0111493 1.74076e-10 Force max component initial, final = 0.0103619 3.32948e-11 Final line search alpha, max atom move = 0.5 1.66474e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69169 | 0.69169 | 0.69169 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.05 Other | | 0.0833 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 959309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959309 -11.852326 -11.852326 -17.477396 6.2235836 -2.5356625 -56.120108 -11.852326 0 959400 -11.852363 -11.852363 -0.14353595 -0.049086288 -0.13908192 -0.24243964 -11.852363 0 959500 -11.852363 -11.852363 -0.060813747 -0.067648893 -0.13693404 0.022141694 -11.852363 0 959600 -11.852363 -11.852363 -0.0019393544 -0.0024820257 -0.0023162983 -0.0010197392 -11.852363 0 959700 -11.852363 -11.852363 0.00018861108 5.7087765e-05 8.6534862e-05 0.0004222106 -11.852363 0 959800 -11.852363 -11.852363 1.0354949e-05 2.851795e-06 3.7885788e-06 2.4424474e-05 -11.852363 0 959900 -11.852363 -11.852363 -1.6650799e-06 -3.3716302e-05 -2.6959646e-05 5.5680708e-05 -11.852363 0 959954 -11.852363 -11.852363 4.4972912e-06 3.2850389e-06 3.3312154e-06 6.8756192e-06 -11.852363 0 Loop time of 1.21129 on 1 procs for 645 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8523262086 -11.8523633488 -11.8523633488 Force two-norm initial, final = 0.0270931 4.05534e-09 Force max component initial, final = 0.0253047 3.10024e-09 Final line search alpha, max atom move = 1 3.10024e-09 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040211 | 0.040211 | 0.040211 | 0.0 | 3.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.1293 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 959954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959954 -11.854662 -11.854662 -27.579013 8.9064108 -3.7226223 -87.920829 -11.854662 0 960000 -11.854749 -11.854749 3.550321 -0.21427707 -1.186338 12.051578 -11.854749 0 960100 -11.854755 -11.854755 0.16096548 0.077280069 -1.5555673 1.9611836 -11.854755 0 960200 -11.854755 -11.854755 0.46155858 0.37387197 0.20890621 0.80189757 -11.854755 0 960300 -11.854755 -11.854755 0.095689787 0.092856133 0.22648007 -0.032266842 -11.854755 0 960400 -11.854755 -11.854755 -0.0050090994 -0.0070074994 0.0048394651 -0.012859264 -11.854755 0 960421 -11.854755 -11.854755 -0.00010482916 0.00037405142 -0.00015006353 -0.00053847538 -11.854755 0 Loop time of 0.922732 on 1 procs for 467 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8546622603 -11.8547553121 -11.8547553121 Force two-norm initial, final = 0.0424155 5.504e-07 Force max component initial, final = 0.039639 2.42771e-07 Final line search alpha, max atom move = 0.5 1.21386e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74857 | 0.74857 | 0.74857 | 0.0 | 81.13 Neigh | 0.032911 | 0.032911 | 0.032911 | 0.0 | 3.57 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.111 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68034 ave 68034 max 68034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68034 Ave neighs/atom = 586.5 Neighbor list builds = 6 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 : 960421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960421 -11.857889 -11.857889 -37.945086 10.527177 -5.4446422 -118.91779 -11.857889 0 960500 -11.858057 -11.858057 1.3236215 -2.6441757 2.0939914 4.5210487 -11.858057 0 960600 -11.858062 -11.858062 -0.72730841 -0.47324539 0.62056593 -2.3292458 -11.858062 0 960700 -11.858062 -11.858062 -0.033135259 0.003121613 0.039540924 -0.14206831 -11.858062 0 960800 -11.858062 -11.858062 -0.0024066519 -0.0026458034 0.0024113992 -0.0069855516 -11.858062 0 960900 -11.858062 -11.858062 -4.0157393e-05 -4.6792412e-05 -8.5700439e-05 1.2020671e-05 -11.858062 0 961000 -11.858062 -11.858062 7.5858171e-06 4.9132327e-06 7.8592297e-06 9.984989e-06 -11.858062 0 961100 -11.858062 -11.858062 -3.7719025e-09 -1.4107563e-08 2.1260987e-08 -1.8469132e-08 -11.858062 0 961165 -11.858062 -11.858062 -1.8613312e-09 4.9100542e-09 1.3745198e-09 -1.1868568e-08 -11.858062 0 Loop time of 1.79025 on 1 procs for 744 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8578885343 -11.858062375 -11.858062375 Force two-norm initial, final = 0.0573384 6.60086e-12 Force max component initial, final = 0.0536038 5.34992e-12 Final line search alpha, max atom move = 1 5.34992e-12 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 83.52 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.75 Comm | 0.060793 | 0.060793 | 0.060793 | 0.0 | 3.40 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.05 Other | | 0.2199 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 10 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 : 961165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961165 -11.862028 -11.862028 -47.457693 12.964295 -6.7057583 -148.63162 -11.862028 0 961200 -11.862283 -11.862283 -4.3491138 -10.122467 -18.284531 15.359657 -11.862283 0 961300 -11.862306 -11.862306 0.05102113 -0.013996219 0.05209454 0.11496507 -11.862306 0 961400 -11.862306 -11.862306 -0.00070050823 0.0067118728 -0.0052845276 -0.0035288699 -11.862306 0 961500 -11.862306 -11.862306 -0.0014900153 -0.0022142599 -0.0015623522 -0.0006934337 -11.862306 0 961600 -11.862306 -11.862306 2.4492684e-05 4.3764646e-05 1.0121778e-05 1.9591627e-05 -11.862306 0 961700 -11.862306 -11.862306 4.035925e-07 6.0166226e-07 1.2604356e-07 4.8307169e-07 -11.862306 0 961800 -11.862306 -11.862306 1.3124418e-08 1.7286855e-08 1.3351419e-08 8.7349806e-09 -11.862306 0 961865 -11.862306 -11.862306 -5.0886713e-10 -2.5971843e-10 -1.881e-09 6.1411701e-10 -11.862306 0 Loop time of 2.17934 on 1 procs for 700 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.862028164 -11.8623056924 -11.8623056924 Force two-norm initial, final = 0.0716936 1.37832e-12 Force max component initial, final = 0.0669804 8.4742e-13 Final line search alpha, max atom move = 1 8.4742e-13 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.823 | 1.823 | 1.823 | 0.0 | 83.65 Neigh | 0.025623 | 0.025623 | 0.025623 | 0.0 | 1.18 Comm | 0.066528 | 0.066528 | 0.066528 | 0.0 | 3.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.04 Other | | 0.2632 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 9 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 : 961865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961865 -11.867096 -11.867096 -58.102352 13.074705 -9.5018789 -177.87988 -11.867096 0 961900 -11.867472 -11.867472 1.4015584 6.1775499 -6.5124776 4.5396029 -11.867472 0 962000 -11.867499 -11.867499 -0.0060057379 0.08712818 0.086766178 -0.19191157 -11.867499 0 962100 -11.867499 -11.867499 0.097308725 0.35998156 0.022594495 -0.090649883 -11.867499 0 962200 -11.867499 -11.867499 0.0042219348 -0.032784798 -0.0061483923 0.051598995 -11.867499 0 962300 -11.867499 -11.867499 -0.0015357495 -0.0015368519 -0.001180745 -0.0018896515 -11.867499 0 962400 -11.867499 -11.867499 3.342741e-05 4.687792e-05 2.1751092e-05 3.1653217e-05 -11.867499 0 962416 -11.867499 -11.867499 5.9645338e-06 6.1639311e-06 5.1861113e-06 6.5435589e-06 -11.867499 0 Loop time of 1.0573 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.867095555 -11.8674986142 -11.8674986142 Force two-norm initial, final = 0.0857456 4.80105e-09 Force max component initial, final = 0.080135 2.9479e-09 Final line search alpha, max atom move = 1 2.9479e-09 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87654 | 0.87654 | 0.87654 | 0.0 | 82.90 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 1.31 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 3.85 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.1253 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 10 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 : 962416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962416 -11.873077 -11.873077 -66.753957 13.821486 -9.957283 -204.12607 -11.873077 0 962500 -11.873607 -11.873607 -3.5001471 -12.09454 8.9991033 -7.4050049 -11.873607 0 962600 -11.873614 -11.873614 1.2540378 -0.29019294 1.3976746 2.6546317 -11.873614 0 962700 -11.873615 -11.873615 -0.090530357 -0.43539372 0.37271729 -0.20891463 -11.873615 0 962800 -11.873615 -11.873615 -0.061468137 -0.062406763 0.33115655 -0.4531542 -11.873615 0 962900 -11.873615 -11.873615 -0.03875807 -0.067796486 -0.049562297 0.0010845725 -11.873615 0 963000 -11.873615 -11.873615 0.011171969 0.012795436 0.0030317754 0.017688696 -11.873615 0 963100 -11.873615 -11.873615 -1.8939523e-05 0.0039710449 0.00072150449 -0.004749368 -11.873615 0 963122 -11.873615 -11.873615 -4.7377181e-06 -5.5955481e-05 6.4765261e-05 -2.3022934e-05 -11.873615 0 Loop time of 1.55213 on 1 procs for 706 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8730772423 -11.8736153137 -11.8736153137 Force two-norm initial, final = 0.0983591 3.37272e-07 Force max component initial, final = 0.0919229 6.21063e-08 Final line search alpha, max atom move = 0.5 3.10532e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 83.35 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 1.86 Comm | 0.06997 | 0.06997 | 0.06997 | 0.0 | 4.51 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1585 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 19 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 : 963122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963122 -11.879884 -11.879884 -73.124425 13.116833 -9.5747553 -222.91535 -11.879884 0 963200 -11.880526 -11.880526 4.0714034 -0.05458192 7.8743418 4.3944503 -11.880526 0 963300 -11.880541 -11.880541 1.4457859 -1.6961521 7.4926361 -1.4591261 -11.880541 0 963400 -11.880545 -11.880545 0.44864357 0.40392401 -0.50063524 1.4426419 -11.880545 0 963500 -11.880545 -11.880545 0.059598746 0.090700473 0.024863653 0.063232111 -11.880545 0 963600 -11.880545 -11.880545 -0.00051867244 -0.00065671128 -0.00045204003 -0.00044726601 -11.880545 0 963700 -11.880545 -11.880545 2.9627783e-07 2.964503e-07 8.0935541e-07 -2.1697221e-07 -11.880545 0 963765 -11.880545 -11.880545 1.5625232e-08 1.3581216e-08 2.5030389e-08 8.2640909e-09 -11.880545 0 Loop time of 1.47866 on 1 procs for 643 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8798841349 -11.880545163 -11.880545163 Force two-norm initial, final = 0.107511 1.35602e-11 Force max component initial, final = 0.10034 1.1262e-11 Final line search alpha, max atom move = 1 1.1262e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 80.02 Neigh | 0.045986 | 0.045986 | 0.045986 | 0.0 | 3.11 Comm | 0.076631 | 0.076631 | 0.076631 | 0.0 | 5.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Other | | 0.1719 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 16 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 : 963765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963765 -11.887291 -11.887291 -76.826036 10.740606 -8.9967263 -232.22199 -11.887291 0 963800 -11.88798 -11.88798 -5.5508764 -30.54575 -3.6106404 17.503761 -11.88798 0 963900 -11.888031 -11.888031 0.39904366 2.0123762 0.41828895 -1.2335341 -11.888031 0 964000 -11.888031 -11.888031 0.28081707 0.23059203 0.53886087 0.072998317 -11.888031 0 964100 -11.888031 -11.888031 0.021109064 0.064375716 -0.046427778 0.045379254 -11.888031 0 964200 -11.888031 -11.888031 0.016845672 0.0060847848 0.0013898061 0.043062425 -11.888031 0 964300 -11.888031 -11.888031 -0.00099723312 -0.00089493285 -0.0010758244 -0.0010209421 -11.888031 0 964400 -11.888031 -11.888031 0.0016765467 0.0017037867 0.0019513037 0.0013745499 -11.888031 0 964472 -11.888031 -11.888031 -8.2210563e-07 -1.9319352e-06 -1.7474546e-07 -3.5963626e-07 -11.888031 0 Loop time of 1.66496 on 1 procs for 707 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8872905157 -11.8880314685 -11.8880314685 Force two-norm initial, final = 0.112153 3.14848e-08 Force max component initial, final = 0.104478 6.34724e-09 Final line search alpha, max atom move = 0.5 3.17362e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 79.32 Neigh | 0.070055 | 0.070055 | 0.070055 | 0.0 | 4.21 Comm | 0.081067 | 0.081067 | 0.081067 | 0.0 | 4.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1922 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 26 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 : 964472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964472 -11.894849 -11.894849 -77.59945 5.1465748 -7.6861264 -230.2588 -11.894849 0 964500 -11.895516 -11.895516 5.0178592 14.158909 17.325357 -16.430688 -11.895516 0 964600 -11.895584 -11.895584 -1.1955957 -2.1411683 -0.35699175 -1.0886272 -11.895584 0 964700 -11.895584 -11.895584 -0.12877993 -0.19240794 0.031264878 -0.22519672 -11.895584 0 964800 -11.895585 -11.895585 -0.0076566271 0.014536112 -0.029129796 -0.0083761974 -11.895585 0 964900 -11.895585 -11.895585 0.0033019632 -0.030273952 0.026990039 0.013189803 -11.895585 0 965000 -11.895585 -11.895585 0.0032015184 0.0061765666 0.0020870301 0.0013409584 -11.895585 0 965100 -11.895585 -11.895585 7.0514955e-05 -0.00029936683 0.00077404415 -0.00026313245 -11.895585 0 965154 -11.895585 -11.895585 0.00033082636 0.00068378354 3.6620873e-05 0.00027207467 -11.895585 0 Loop time of 1.4081 on 1 procs for 682 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 = -11.8948485243 -11.8955845403 -11.8955845403 Force two-norm initial, final = 0.111191 3.41807e-07 Force max component initial, final = 0.103544 3.07302e-07 Final line search alpha, max atom move = 1 3.07302e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 83.29 Neigh | 0.022867 | 0.022867 | 0.022867 | 0.0 | 1.62 Comm | 0.044272 | 0.044272 | 0.044272 | 0.0 | 3.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1672 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 Neighbor list builds = 17 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 : 965154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965154 -11.901828 -11.901828 -69.0813 -0.69386723 -2.4198603 -204.13017 -11.901828 0 965200 -11.902393 -11.902393 1.3717044 1.1477576 2.6722668 0.29508881 -11.902393 0 965300 -11.902418 -11.902418 -0.47102435 -0.78937805 0.04502657 -0.66872156 -11.902418 0 965400 -11.902418 -11.902418 0.079704119 0.13685195 0.122069 -0.0198086 -11.902418 0 965500 -11.902418 -11.902418 -0.051910409 -0.045186179 -0.087173164 -0.023371883 -11.902418 0 965600 -11.902418 -11.902418 -0.032987767 -0.037781984 -0.016130461 -0.045050855 -11.902418 0 965700 -11.902418 -11.902418 0.0019915304 0.011275787 -0.0090996128 0.0037984173 -11.902418 0 965800 -11.902418 -11.902418 0.0052980583 -0.002470646 0.011879778 0.0064850433 -11.902418 0 965821 -11.902418 -11.902418 -0.0018079938 -0.00330869 0.0048809984 -0.0069962898 -11.902418 0 Loop time of 1.33447 on 1 procs for 667 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9018282647 -11.9024184862 -11.9024184862 Force two-norm initial, final = 0.0987418 4.55727e-06 Force max component initial, final = 0.0917506 3.14488e-06 Final line search alpha, max atom move = 1 3.14488e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 84.98 Neigh | 0.018221 | 0.018221 | 0.018221 | 0.0 | 1.37 Comm | 0.042584 | 0.042584 | 0.042584 | 0.0 | 3.19 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1386 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 14 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 : 965821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965821 -11.907183 -11.907183 -51.896622 -7.7506961 3.8687634 -151.80793 -11.907183 0 965900 -11.907505 -11.907505 2.3720681 3.1850531 1.825797 2.1053543 -11.907505 0 966000 -11.907506 -11.907506 0.013046788 0.010705227 0.010518744 0.017916394 -11.907506 0 966100 -11.907506 -11.907506 0.0006411311 0.00098645089 0.00018084506 0.00075609734 -11.907506 0 966176 -11.907506 -11.907506 -6.4618425e-07 -1.2298938e-07 -2.178934e-06 3.6337059e-07 -11.907506 0 Loop time of 1.20923 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9071832443 -11.9075056951 -11.9075056951 Force two-norm initial, final = 0.0736429 7.78015e-09 Force max component initial, final = 0.068205 1.71014e-09 Final line search alpha, max atom move = 0.5 8.55072e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98049 | 0.98049 | 0.98049 | 0.0 | 81.08 Neigh | 0.027349 | 0.027349 | 0.027349 | 0.0 | 2.26 Comm | 0.0511 | 0.0511 | 0.0511 | 0.0 | 4.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.03 Other | | 0.1498 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 966176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966176 -11.909799 -11.909799 -25.662696 -16.939285 11.978846 -72.02765 -11.909799 0 966200 -11.909865 -11.909865 -0.35587253 -10.529144 6.3422708 3.1192557 -11.909865 0 966300 -11.909869 -11.909869 -0.97734806 -1.5326235 -0.83854942 -0.56087127 -11.909869 0 966400 -11.909869 -11.909869 -0.025371397 0.052871596 -0.063886896 -0.06509889 -11.909869 0 966500 -11.909869 -11.909869 -0.0018879507 -0.0001408355 -0.0033843354 -0.0021386813 -11.909869 0 966600 -11.909869 -11.909869 -0.0027087144 -0.0050495763 -0.00031448104 -0.002762086 -11.909869 0 966700 -11.909869 -11.909869 -0.0012486491 -0.0012128079 -0.0013261009 -0.0012070384 -11.909869 0 966800 -11.909869 -11.909869 -0.00018533851 -0.00010122354 -0.00028537715 -0.00016941482 -11.909869 0 966888 -11.909869 -11.909869 1.7053579e-06 -3.7490266e-06 -7.5604771e-06 1.6425577e-05 -11.909869 0 Loop time of 1.67963 on 1 procs for 712 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9097992092 -11.9098692454 -11.9098692454 Force two-norm initial, final = 0.0361235 8.55059e-08 Force max component initial, final = 0.0323515 1.85832e-08 Final line search alpha, max atom move = 0.5 9.29159e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 3.05 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1817 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 966888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966888 -11.909118 -11.909118 6.9631396 -25.208956 22.329188 23.769187 -11.909118 0 966900 -11.909125 -11.909125 -0.27185201 -0.076837066 0.60855632 -1.3472753 -11.909125 0 967000 -11.909126 -11.909126 -0.0086463036 0.0043821524 -0.031894301 0.0015732381 -11.909126 0 967100 -11.909126 -11.909126 4.431293e-05 0.00029832648 0.00016280493 -0.00032819263 -11.909126 0 967200 -11.909126 -11.909126 5.9940404e-06 4.1770826e-05 -0.00013049657 0.00010670787 -11.909126 0 967300 -11.909126 -11.909126 -9.3976125e-06 -7.7831695e-06 6.4373201e-06 -2.6846988e-05 -11.909126 0 967400 -11.909126 -11.909126 -1.2769765e-07 -2.0773262e-07 -1.6501494e-07 -1.0345401e-08 -11.909126 0 967500 -11.909126 -11.909126 -2.7449692e-09 -2.4886275e-09 2.4318402e-09 -8.1781203e-09 -11.909126 0 967598 -11.909126 -11.909126 -1.361681e-10 -3.9185393e-10 -5.0661076e-11 3.4010692e-11 -11.909126 0 Loop time of 1.69925 on 1 procs for 710 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9091175392 -11.9091262763 -11.9091262763 Force two-norm initial, final = 0.0190477 2.30492e-13 Force max component initial, final = 0.0113211 1.76003e-13 Final line search alpha, max atom move = 1 1.76003e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087375 | 0.087375 | 0.087375 | 0.0 | 5.14 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.1651 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 967598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967598 -11.905548 -11.905548 38.1145 -29.803964 29.966507 114.18096 -11.905548 0 967600 -11.905563 -11.905563 9.5138552 37.725977 16.689947 -25.874359 -11.905563 0 967700 -11.90571 -11.90571 -0.99738307 -1.7524177 -1.1785388 -0.061192739 -11.90571 0 967800 -11.90571 -11.90571 -0.06239982 -0.04554849 -0.12153117 -0.020119804 -11.90571 0 967900 -11.90571 -11.90571 -0.041954027 -0.077521946 -0.071680534 0.0233404 -11.90571 0 968000 -11.90571 -11.90571 -0.0019404153 -0.0035515765 -0.0028782987 0.00060862938 -11.90571 0 968100 -11.90571 -11.90571 7.2854366e-07 8.5245153e-06 1.0911025e-05 -1.7249909e-05 -11.90571 0 968200 -11.90571 -11.90571 5.8026926e-08 -4.1684235e-08 1.9487525e-08 1.9627749e-07 -11.90571 0 968300 -11.90571 -11.90571 1.3003862e-08 1.4362004e-08 1.1530026e-08 1.3119556e-08 -11.90571 0 968335 -11.90571 -11.90571 2.4278665e-09 2.1212853e-09 1.8643678e-09 3.2979465e-09 -11.90571 0 Loop time of 1.56512 on 1 procs for 737 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055484626 -11.9057100353 -11.9057100353 Force two-norm initial, final = 0.058502 2.61904e-12 Force max component initial, final = 0.0512796 1.48105e-12 Final line search alpha, max atom move = 1 1.48105e-12 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061609 | 0.061609 | 0.061609 | 0.0 | 3.94 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1843 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 968335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968335 -11.900209 -11.900209 60.602686 -31.233189 34.320947 178.7203 -11.900209 0 968400 -11.900575 -11.900575 -1.2894328 -0.50482418 -10.425783 7.0623092 -11.900575 0 968500 -11.900578 -11.900578 0.098160948 0.20087316 0.52387685 -0.43026717 -11.900578 0 968600 -11.900578 -11.900578 0.0071823179 0.0098211983 -0.001941551 0.013667306 -11.900578 0 968695 -11.900578 -11.900578 -2.9981167e-05 6.6335362e-05 -0.00037345855 0.00021717969 -11.900578 0 Loop time of 0.673385 on 1 procs for 360 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9002087443 -11.9005784236 -11.9005784236 Force two-norm initial, final = 0.0888988 3.52806e-07 Force max component initial, final = 0.0802801 1.6779e-07 Final line search alpha, max atom move = 0.5 8.3895e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58059 | 0.58059 | 0.58059 | 0.0 | 86.22 Neigh | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.38 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 3.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.0668 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 2 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 : 968695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968695 -11.894257 -11.894257 69.518303 -31.564287 34.27518 205.84402 -11.894257 0 968700 -11.894575 -11.894575 -123.76257 -145.75509 -90.660108 -134.8725 -11.894575 0 968800 -11.894739 -11.894739 0.89461861 1.0475455 0.9015374 0.73477293 -11.894739 0 968900 -11.89474 -11.89474 0.32735522 0.10061411 0.86201203 0.019439516 -11.89474 0 969000 -11.89474 -11.89474 0.19722801 -0.14769362 0.41074683 0.3286308 -11.89474 0 969100 -11.89474 -11.89474 -0.15077347 -0.1555856 -0.48861655 0.19188175 -11.89474 0 969200 -11.89474 -11.89474 -0.0054660316 -0.020863102 -0.01246874 0.016933747 -11.89474 0 969300 -11.89474 -11.89474 -0.00035899974 -0.00071465449 -0.00057922567 0.00021688095 -11.89474 0 969400 -11.89474 -11.89474 8.3971864e-07 -9.5982263e-07 1.9960209e-06 1.4829577e-06 -11.89474 0 969402 -11.89474 -11.89474 1.0080807e-06 8.8198051e-07 -2.2149375e-07 2.3637554e-06 -11.89474 0 Loop time of 1.80223 on 1 procs for 707 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8942568319 -11.894740171 -11.894740171 Force two-norm initial, final = 0.101778 5.28568e-08 Force max component initial, final = 0.092492 1.06791e-08 Final line search alpha, max atom move = 0.5 5.33955e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 84.21 Neigh | 0.0073304 | 0.0073304 | 0.0073304 | 0.0 | 0.41 Comm | 0.066037 | 0.066037 | 0.066037 | 0.0 | 3.66 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.2102 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 6 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 : 969402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969402 -11.888449 -11.888449 70.816032 -28.504767 31.669589 209.28328 -11.888449 0 969500 -11.888937 -11.888937 0.79958283 2.6358524 -0.68874945 0.4516455 -11.888937 0 969600 -11.888937 -11.888937 0.030203126 0.062911323 0.18950409 -0.16180604 -11.888937 0 969700 -11.888937 -11.888937 0.012765535 -0.047171861 -0.0050455441 0.090514011 -11.888937 0 969800 -11.888937 -11.888937 0.015828043 0.013433 0.017603266 0.016447865 -11.888937 0 969900 -11.888937 -11.888937 -0.0018424519 -0.0025675881 -0.0031812321 0.00022146432 -11.888937 0 970000 -11.888937 -11.888937 0.00028865863 0.0010847978 0.00050008982 -0.00071891174 -11.888937 0 970100 -11.888937 -11.888937 -3.771849e-07 -1.6326159e-05 -9.0508626e-06 2.4245467e-05 -11.888937 0 970108 -11.888937 -11.888937 -8.2048166e-09 1.4206204e-06 -8.7084035e-07 -5.7439454e-07 -11.888937 0 Loop time of 2.22955 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8884493035 -11.8889373034 -11.8889373034 Force two-norm initial, final = 0.102881 3.49323e-09 Force max component initial, final = 0.0940706 9.45331e-10 Final line search alpha, max atom move = 0.5 4.72665e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9027 | 1.9027 | 1.9027 | 0.0 | 85.34 Neigh | 0.016757 | 0.016757 | 0.016757 | 0.0 | 0.75 Comm | 0.072642 | 0.072642 | 0.072642 | 0.0 | 3.26 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.04 Other | | 0.2365 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 4 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 : 970108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970108 -11.883239 -11.883239 64.130262 -26.851773 27.190115 192.05244 -11.883239 0 970200 -11.883647 -11.883647 -0.52371811 3.8827184 -0.59874976 -4.855123 -11.883647 0 970300 -11.883648 -11.883648 0.012896231 0.045164567 0.022680145 -0.029156019 -11.883648 0 970400 -11.883648 -11.883648 -0.00074697084 -0.00076594242 0.00048478697 -0.0019597571 -11.883648 0 970500 -11.883648 -11.883648 5.4669764e-05 -1.8417525e-05 5.73428e-05 0.00012508402 -11.883648 0 970523 -11.883648 -11.883648 -0.00013434906 -0.00010056686 -0.00017068441 -0.00013179592 -11.883648 0 Loop time of 0.874063 on 1 procs for 415 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8832385526 -11.8836479961 -11.8836479961 Force two-norm initial, final = 0.0942955 1.08026e-07 Force max component initial, final = 0.0863577 7.67721e-08 Final line search alpha, max atom move = 1 7.67721e-08 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74061 | 0.74061 | 0.74061 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 3.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.1056 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 970523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970523 -11.878818 -11.878818 55.761334 -21.167559 22.773438 165.67812 -11.878818 0 970600 -11.87912 -11.87912 10.781441 8.9704013 13.160839 10.213082 -11.87912 0 970700 -11.879123 -11.879123 0.010350122 -0.0018047382 0.056546034 -0.02369093 -11.879123 0 970800 -11.879123 -11.879123 0.00025117714 0.00011204458 0.00086339915 -0.0002219123 -11.879123 0 970879 -11.879123 -11.879123 -4.1083686e-07 -7.5340191e-07 2.7850707e-07 -7.5761574e-07 -11.879123 0 Loop time of 0.88604 on 1 procs for 356 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8788183211 -11.8791226304 -11.8791226304 Force two-norm initial, final = 0.0811117 2.82582e-08 Force max component initial, final = 0.0745241 6.04015e-09 Final line search alpha, max atom move = 0.5 3.02007e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76352 | 0.76352 | 0.76352 | 0.0 | 86.17 Neigh | 0.0045712 | 0.0045712 | 0.0045712 | 0.0 | 0.52 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.09248 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 4 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 : 970879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970879 -11.875293 -11.875293 44.150106 -18.138822 17.546857 133.04228 -11.875293 0 970900 -11.875468 -11.875468 9.0437049 4.0886337 10.136729 12.905752 -11.875468 0 971000 -11.87549 -11.87549 0.63113046 0.9762494 0.41687552 0.50026646 -11.87549 0 971100 -11.87549 -11.87549 0.30942907 -0.14424721 0.59019263 0.48234178 -11.87549 0 971200 -11.87549 -11.87549 0.047314761 0.059872643 0.15392924 -0.071857603 -11.87549 0 971300 -11.875491 -11.875491 -0.076305033 -0.063165892 -0.12451407 -0.041235139 -11.875491 0 971360 -11.875491 -11.875491 -0.00029192003 -0.00067845574 0.0010020158 -0.0011993202 -11.875491 0 Loop time of 1.00103 on 1 procs for 481 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8752927765 -11.8754905703 -11.8754905703 Force two-norm initial, final = 0.0651177 7.78216e-07 Force max component initial, final = 0.0598625 5.39627e-07 Final line search alpha, max atom move = 1 5.39627e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86125 | 0.86125 | 0.86125 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 3.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.1086 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 971360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971360 -11.87269 -11.87269 33.168319 -12.841171 13.130356 99.215771 -11.87269 0 971400 -11.872796 -11.872796 -6.8573218 -14.641712 -3.343782 -2.5864711 -11.872796 0 971500 -11.8728 -11.8728 -0.15767225 -0.21009665 -0.085481336 -0.17743875 -11.8728 0 971600 -11.8728 -11.8728 -0.00029267625 0.0014075389 -0.00045466541 -0.0018309022 -11.8728 0 971700 -11.8728 -11.8728 -1.0425343e-06 -1.3998551e-06 -2.7240635e-08 -1.7005072e-06 -11.8728 0 971738 -11.8728 -11.8728 1.5813136e-07 5.4989582e-07 1.7636358e-07 -2.5186531e-07 -11.8728 0 Loop time of 0.597105 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8726901231 -11.8727999362 -11.8727999362 Force two-norm initial, final = 0.0484491 3.84433e-10 Force max component initial, final = 0.0446535 2.47543e-10 Final line search alpha, max atom move = 1 2.47543e-10 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.06 Other | | 0.06616 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 971738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971738 -11.87103 -11.87103 20.071897 -9.9944855 7.7810006 62.429177 -11.87103 0 971800 -11.871075 -11.871075 -1.5426792 -1.1742341 -0.29552098 -3.1582827 -11.871075 0 971900 -11.871075 -11.871075 -0.015228071 -0.12082159 0.039971081 0.035166297 -11.871075 0 971973 -11.871075 -11.871075 -0.0010429655 -0.0013918647 -0.00087036158 -0.00086667035 -11.871075 0 Loop time of 0.50063 on 1 procs for 235 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8710302648 -11.8710750688 -11.8710750688 Force two-norm initial, final = 0.0306068 1.2065e-06 Force max component initial, final = 0.0281026 6.26637e-07 Final line search alpha, max atom move = 1 6.26637e-07 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42849 | 0.42849 | 0.42849 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 2.76 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.04 Other | | 0.05802 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 971973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971973 -11.870312 -11.870312 9.8857058 -3.0838605 3.5597464 29.181232 -11.870312 0 972000 -11.870321 -11.870321 -1.7186091 0.86180725 -3.0344622 -2.9831725 -11.870321 0 972100 -11.870321 -11.870321 -0.33963273 -0.87832163 0.062241377 -0.20281793 -11.870321 0 972200 -11.870321 -11.870321 -0.058158916 0.0094874807 -0.092651056 -0.091313173 -11.870321 0 972300 -11.870321 -11.870321 -0.0074035587 -0.019943318 -0.00028080005 -0.001986558 -11.870321 0 972400 -11.870321 -11.870321 0.00022305949 2.5893334e-05 0.00035269005 0.00029059508 -11.870321 0 972485 -11.870321 -11.870321 0.00035929136 0.0002102079 0.00052254831 0.00034511788 -11.870321 0 Loop time of 1.07767 on 1 procs for 512 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8703119854 -11.8703210818 -11.8703210818 Force two-norm initial, final = 0.0141141 3.02168e-07 Force max component initial, final = 0.0131375 2.35267e-07 Final line search alpha, max atom move = 1 2.35267e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89791 | 0.89791 | 0.89791 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072211 | 0.072211 | 0.072211 | 0.0 | 6.70 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.05 Other | | 0.1068 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972485 -11.870532 -11.870532 -3.2526887 0.73422666 -1.2634958 -9.2287971 -11.870532 0 972500 -11.870533 -11.870533 1.9829211 0.39232305 4.3055918 1.2508484 -11.870533 0 972600 -11.870533 -11.870533 0.0061340084 0.03742092 -0.036838035 0.01781914 -11.870533 0 972700 -11.870533 -11.870533 0.0049338268 0.0081911331 0.0048166964 0.0017936509 -11.870533 0 972721 -11.870533 -11.870533 0.0025183404 -0.00065211949 0.0065303584 0.0016767822 -11.870533 0 Loop time of 0.495368 on 1 procs for 236 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 = -11.8705320149 -11.8705327378 -11.8705327378 Force two-norm initial, final = 0.00438986 3.0892e-06 Force max component initial, final = 0.0041551 2.94012e-06 Final line search alpha, max atom move = 1 2.94012e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 2.94 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.05 Other | | 0.05661 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 972721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972721 -11.871692 -11.871692 -13.526652 6.4610154 -5.2415419 -41.799431 -11.871692 0 972800 -11.871713 -11.871713 -0.30551802 -0.91867864 -0.5602379 0.56236247 -11.871713 0 972900 -11.871713 -11.871713 -0.026076776 -0.0664703 0.015523085 -0.027283112 -11.871713 0 973000 -11.871713 -11.871713 -0.011615082 -0.0079337193 0.0046197873 -0.031531316 -11.871713 0 973100 -11.871713 -11.871713 3.3853842e-05 1.878553e-05 -0.0024108466 0.0024936226 -11.871713 0 973200 -11.871713 -11.871713 6.2531141e-05 -9.7821667e-05 5.0896266e-05 0.00023451882 -11.871713 0 973300 -11.871713 -11.871713 7.5446288e-07 -6.5197673e-07 6.3777923e-07 2.2775861e-06 -11.871713 0 973400 -11.871713 -11.871713 2.3986501e-08 2.2930169e-08 8.0688725e-09 4.0960461e-08 -11.871713 0 973462 -11.871713 -11.871713 9.3677236e-11 6.7780102e-10 7.2565546e-10 -1.1224248e-09 -11.871713 0 Loop time of 1.18164 on 1 procs for 741 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8716924829 -11.8717127541 -11.8717127541 Force two-norm initial, final = 0.0204029 8.55798e-13 Force max component initial, final = 0.0188191 5.05344e-13 Final line search alpha, max atom move = 1 5.05344e-13 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 3.67 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.1277 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973462 -11.873791 -11.873791 -24.066467 10.452244 -9.2332792 -73.418366 -11.873791 0 973500 -11.873854 -11.873854 -1.4367354 -1.5451859 -0.93261458 -1.8324057 -11.873854 0 973600 -11.873857 -11.873857 0.37238036 0.43623991 0.24070268 0.44019849 -11.873857 0 973700 -11.873857 -11.873857 -0.00014667521 -0.0014410839 0.0035210914 -0.0025200331 -11.873857 0 973800 -11.873857 -11.873857 -4.7921915e-06 -2.5558746e-06 -3.5852087e-05 2.4031387e-05 -11.873857 0 973817 -11.873857 -11.873857 8.089235e-10 -4.0455224e-08 2.6291909e-08 1.6590085e-08 -11.873857 0 Loop time of 0.61835 on 1 procs for 355 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.873791293 -11.8738572049 -11.8738572049 Force two-norm initial, final = 0.0358855 2.34921e-10 Force max component initial, final = 0.0330519 4.69633e-11 Final line search alpha, max atom move = 0.5 2.34817e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53534 | 0.53534 | 0.53534 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.39 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.06 Other | | 0.06158 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973817 -11.87682 -11.87682 -34.953091 13.207364 -13.591354 -104.47528 -11.87682 0 973900 -11.876954 -11.876954 -1.9832071 -6.7254994 2.113309 -1.3374311 -11.876954 0 974000 -11.876956 -11.876956 -0.12064918 0.3016127 -0.54572862 -0.11783162 -11.876956 0 974100 -11.876956 -11.876956 -0.05002137 -0.10372196 0.078791199 -0.12513335 -11.876956 0 974200 -11.876956 -11.876956 -0.036876119 -0.077837164 -0.018834082 -0.01395711 -11.876956 0 974300 -11.876956 -11.876956 -0.00088950794 0.0026155698 -0.0080765812 0.0027924875 -11.876956 0 974400 -11.876956 -11.876956 0.00073045442 -0.0015970815 0.0020422946 0.0017461502 -11.876956 0 974500 -11.876956 -11.876956 0.00044299042 0.00065829642 0.00010609903 0.00056457581 -11.876956 0 974523 -11.876956 -11.876956 1.0511569e-07 5.0919762e-06 -2.7974548e-06 -1.9791743e-06 -11.876956 0 Loop time of 1.17398 on 1 procs for 706 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8768196956 -11.876955706 -11.876955706 Force two-norm initial, final = 0.051006 4.56764e-08 Force max component initial, final = 0.0470262 1.11242e-08 Final line search alpha, max atom move = 0.5 5.56209e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041116 | 0.041116 | 0.041116 | 0.0 | 3.50 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1307 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974523 -11.880761 -11.880761 -43.627836 17.385606 -16.696442 -131.57267 -11.880761 0 974600 -11.880983 -11.880983 -0.39335856 -0.90721517 -0.81786693 0.54500642 -11.880983 0 974700 -11.880984 -11.880984 0.016226651 0.029560965 0.013934935 0.0051840542 -11.880984 0 974800 -11.880984 -11.880984 8.4975304e-05 0.0088556757 -0.0032647947 -0.0053359551 -11.880984 0 974841 -11.880984 -11.880984 0.00073926418 0.0010212435 0.0010232743 0.0001732747 -11.880984 0 Loop time of 0.515873 on 1 procs for 318 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8807606125 -11.8809835849 -11.8809835849 Force two-norm initial, final = 0.0643516 6.99423e-07 Force max component initial, final = 0.0592102 4.60381e-07 Final line search alpha, max atom move = 1 4.60381e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44242 | 0.44242 | 0.44242 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.06 Other | | 0.05436 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974841 -11.885542 -11.885542 -51.698706 21.597582 -20.336792 -156.35691 -11.885542 0 974900 -11.885857 -11.885857 -1.3234281 -3.51305 0.16573017 -0.6229645 -11.885857 0 975000 -11.885862 -11.885862 -0.53046667 -0.24826818 -0.7346518 -0.60848002 -11.885862 0 975100 -11.885862 -11.885862 -0.51306503 -0.1507043 -1.0454011 -0.34308968 -11.885862 0 975200 -11.885862 -11.885862 -0.053130979 -0.045253817 -0.06514434 -0.04899478 -11.885862 0 975300 -11.885862 -11.885862 0.0039739616 0.014584544 -0.018780355 0.016117695 -11.885862 0 975400 -11.885862 -11.885862 0.0024943374 0.0015635284 0.0068250085 -0.00090552461 -11.885862 0 975500 -11.885862 -11.885862 -7.5909234e-05 -2.077793e-05 -0.00011413981 -9.2809963e-05 -11.885862 0 975547 -11.885862 -11.885862 4.0027601e-09 -6.1789096e-09 6.8177031e-08 -4.9989841e-08 -11.885862 0 Loop time of 1.14111 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8855423061 -11.8858620015 -11.8858620015 Force two-norm initial, final = 0.0765579 2.48854e-09 Force max component initial, final = 0.0703444 5.05868e-10 Final line search alpha, max atom move = 0.5 2.52934e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97567 | 0.97567 | 0.97567 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042156 | 0.042156 | 0.042156 | 0.0 | 3.69 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.1224 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975547 -11.891011 -11.891011 -58.316791 24.119446 -24.735401 -174.33442 -11.891011 0 975600 -11.891406 -11.891406 -1.412289 -0.80669526 -5.3198296 1.8896579 -11.891406 0 975700 -11.891418 -11.891418 0.10881252 -0.20409723 0.76735377 -0.23681898 -11.891418 0 975800 -11.891418 -11.891418 -0.2419453 0.10631072 -0.58306185 -0.24908478 -11.891418 0 975900 -11.891418 -11.891418 0.010182295 0.080510591 -0.050613938 0.00065023061 -11.891418 0 976000 -11.891418 -11.891418 -0.00018259672 -0.00065242894 0.0011386426 -0.0010340038 -11.891418 0 976100 -11.891418 -11.891418 -2.2539031e-06 -2.3818286e-06 -2.1713192e-06 -2.2085615e-06 -11.891418 0 976138 -11.891418 -11.891418 -8.8383071e-07 -4.9045229e-07 -2.9827487e-07 -1.862765e-06 -11.891418 0 Loop time of 1.2518 on 1 procs for 591 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 = -11.8910107612 -11.8914178437 -11.8914178437 Force two-norm initial, final = 0.0855353 8.78705e-10 Force max component initial, final = 0.0784071 8.37817e-10 Final line search alpha, max atom move = 1 8.37817e-10 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 82.33 Neigh | 0.002507 | 0.002507 | 0.002507 | 0.0 | 0.20 Comm | 0.046996 | 0.046996 | 0.046996 | 0.0 | 3.75 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.1709 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 2 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 : 976138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976138 -11.89687 -11.89687 -61.888915 25.248114 -28.369734 -182.54513 -11.89687 0 976200 -11.897317 -11.897317 4.1079571 5.5999311 1.9189328 4.8050075 -11.897317 0 976300 -11.89732 -11.89732 -0.59752058 -0.89087096 -0.0062054983 -0.89548528 -11.89732 0 976400 -11.89732 -11.89732 -0.0028690413 -0.0037138236 -0.0025687144 -0.0023245859 -11.89732 0 976494 -11.89732 -11.89732 1.0712223e-06 3.5652552e-06 -3.2088871e-07 -3.0699688e-08 -11.89732 0 Loop time of 0.646987 on 1 procs for 356 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8968700768 -11.8973198686 -11.8973198686 Force two-norm initial, final = 0.0897451 3.20413e-08 Force max component initial, final = 0.0820703 7.40893e-09 Final line search alpha, max atom move = 0.5 3.70446e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55877 | 0.55877 | 0.55877 | 0.0 | 86.36 Neigh | 0.0062237 | 0.0062237 | 0.0062237 | 0.0 | 0.96 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 3.28 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.05 Other | | 0.0604 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 6 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 : 976494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976494 -11.902566 -11.902566 -58.226063 27.077659 -29.6355 -172.12035 -11.902566 0 976500 -11.90284 -11.90284 -22.291998 0.49643586 -66.961512 -0.41091798 -11.90284 0 976600 -11.902973 -11.902973 -0.23590654 -0.5051951 -0.24129236 0.038767829 -11.902973 0 976700 -11.902974 -11.902974 0.0017536693 -0.0028519316 -0.019376059 0.027488998 -11.902974 0 976800 -11.902974 -11.902974 0.00056445151 0.00092614144 -0.0015101631 0.0022773762 -11.902974 0 976849 -11.902974 -11.902974 -5.6097316e-08 2.2386214e-07 -5.5087895e-07 1.5872486e-07 -11.902974 0 Loop time of 0.665096 on 1 procs for 355 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9025655423 -11.9029735876 -11.9029735876 Force two-norm initial, final = 0.0851484 1.36456e-08 Force max component initial, final = 0.0773548 3.20016e-09 Final line search alpha, max atom move = 0.5 1.60008e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58301 | 0.58301 | 0.58301 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 3.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.06072 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976849 -11.907246 -11.907246 -47.879807 26.232352 -29.30736 -140.56441 -11.907246 0 976900 -11.907507 -11.907507 0.62834946 0.68866199 1.4345892 -0.2382028 -11.907507 0 977000 -11.907513 -11.907513 -0.088215652 -0.05715307 -0.30845185 0.10095796 -11.907513 0 977100 -11.907513 -11.907513 -0.0010763265 -0.0020910836 0.0009690271 -0.002106923 -11.907513 0 977200 -11.907513 -11.907513 -0.00015759282 -0.00028712363 -0.00019290355 7.2487255e-06 -11.907513 0 977204 -11.907513 -11.907513 6.413006e-07 1.9713403e-05 -2.8147139e-05 1.0357637e-05 -11.907513 0 Loop time of 0.549422 on 1 procs for 355 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 = -11.9072455232 -11.9075126517 -11.9075126517 Force two-norm initial, final = 0.0701638 4.98066e-08 Force max component initial, final = 0.0631515 1.26436e-08 Final line search alpha, max atom move = 0.5 6.3218e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46502 | 0.46502 | 0.46502 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 3.89 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.06254 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 977204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977204 -11.909823 -11.909823 -25.299685 25.18809 -26.103532 -74.983613 -11.909823 0 977300 -11.909898 -11.909898 -1.3389341 1.0225873 -3.149974 -1.8894155 -11.909898 0 977400 -11.9099 -11.9099 -0.34913036 -1.4102616 0.11154994 0.25132059 -11.9099 0 977500 -11.9099 -11.9099 -0.11890732 0.11812929 -0.30673561 -0.16811564 -11.9099 0 977600 -11.9099 -11.9099 -0.00017183367 0.00014709863 0.00029919829 -0.00096179792 -11.9099 0 977607 -11.9099 -11.9099 -1.1791039e-05 0.00062811613 0.0003030052 -0.00096649444 -11.9099 0 Loop time of 0.734935 on 1 procs for 403 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909822654 -11.9098998203 -11.9098998203 Force two-norm initial, final = 0.0398018 1.04109e-06 Force max component initial, final = 0.033679 4.3412e-07 Final line search alpha, max atom move = 0.5 2.1706e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63255 | 0.63255 | 0.63255 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035113 | 0.035113 | 0.035113 | 0.0 | 4.78 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.06673 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 977607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977607 -11.90933 -11.90933 6.2414933 22.094099 -19.879501 16.509882 -11.90933 0 977700 -11.909334 -11.909334 0.0069405217 0.0095073885 -0.0091572816 0.020471458 -11.909334 0 977800 -11.909334 -11.909334 0.00071114592 0.0042404593 -0.0027916342 0.00068461262 -11.909334 0 977900 -11.909334 -11.909334 -2.1720515e-05 0.00084826349 0.00040508351 -0.0013185085 -11.909334 0 978000 -11.909334 -11.909334 1.2847532e-05 7.498861e-06 2.8227878e-05 2.815858e-06 -11.909334 0 978100 -11.909334 -11.909334 1.2534657e-06 1.3100327e-06 7.0872899e-07 1.7416353e-06 -11.909334 0 978200 -11.909334 -11.909334 1.3057561e-09 5.9944226e-09 2.2976489e-09 -4.3748033e-09 -11.909334 0 978209 -11.909334 -11.909334 -2.0709278e-10 5.0560487e-09 -3.9514483e-09 -1.7258787e-09 -11.909334 0 Loop time of 1.44921 on 1 procs for 602 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9093295275 -11.909333634 -11.909333634 Force two-norm initial, final = 0.0155589 3.08814e-12 Force max component initial, final = 0.00992226 2.27055e-12 Final line search alpha, max atom move = 1 2.27055e-12 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 4.24 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.05 Other | | 0.2009 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 978209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978209 -11.905548 -11.905548 41.445736 15.092604 -9.1047145 118.34932 -11.905548 0 978300 -11.90572 -11.90572 -1.1866881 -0.40034528 -2.4216908 -0.7380282 -11.90572 0 978400 -11.90572 -11.90572 -0.33112924 -0.78866137 0.031663016 -0.23638936 -11.90572 0 978500 -11.90572 -11.90572 -0.012806843 -0.0075760571 -0.01023281 -0.020611662 -11.90572 0 978600 -11.90572 -11.90572 -0.00069006707 -0.0019414937 -0.00077625017 0.00064754268 -11.90572 0 978700 -11.90572 -11.90572 1.2097225e-06 4.0335506e-06 -3.2061776e-07 -8.3765309e-08 -11.90572 0 978800 -11.90572 -11.90572 2.6200113e-10 -2.9719408e-09 -1.719528e-09 5.4774722e-09 -11.90572 0 978871 -11.90572 -11.90572 -1.1333514e-09 -1.7375038e-09 8.0919086e-10 -2.4717413e-09 -11.90572 0 Loop time of 1.20861 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055477474 -11.9057201155 -11.9057201155 Force two-norm initial, final = 0.0579091 1.44128e-12 Force max component initial, final = 0.0531513 1.11002e-12 Final line search alpha, max atom move = 1 1.11002e-12 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046826 | 0.046826 | 0.046826 | 0.0 | 3.87 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.07 Other | | 0.1471 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978871 -11.899252 -11.899252 71.691339 7.8358494 0.68976412 206.5484 -11.899252 0 978900 -11.899719 -11.899719 0.51847186 0.21816424 -3.6653132 5.0025645 -11.899719 0 979000 -11.899747 -11.899747 1.4789925 1.2545775 1.7977903 1.3846098 -11.899747 0 979100 -11.899747 -11.899747 0.0082505139 -0.0097062006 -0.023758962 0.058216704 -11.899747 0 979200 -11.899747 -11.899747 0.0002290716 0.00022946903 0.001726959 -0.0012692132 -11.899747 0 979226 -11.899747 -11.899747 -1.3626867e-06 -4.7079569e-05 -3.1944557e-06 4.6185965e-05 -11.899747 0 Loop time of 1.10936 on 1 procs for 355 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8992523072 -11.8997466601 -11.8997466601 Force two-norm initial, final = 0.100063 2.80375e-07 Force max component initial, final = 0.0927814 6.07024e-08 Final line search alpha, max atom move = 0.5 3.03512e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96311 | 0.96311 | 0.96311 | 0.0 | 86.82 Neigh | 0.0077281 | 0.0077281 | 0.0077281 | 0.0 | 0.70 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 3.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.09921 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 5 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 : 979226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979226 -11.891722 -11.891722 87.654607 -4.2116312 6.7907406 260.38471 -11.891722 0 979300 -11.892473 -11.892473 -5.0156307 -13.799467 1.1442318 -2.3916568 -11.892473 0 979400 -11.892478 -11.892478 0.030197901 0.8355267 -0.4745747 -0.27035829 -11.892478 0 979500 -11.892478 -11.892478 0.014451599 0.0059256526 -0.017146551 0.054575695 -11.892478 0 979600 -11.892478 -11.892478 0.050464758 0.02034699 0.054938487 0.076108797 -11.892478 0 979700 -11.892478 -11.892478 -0.00045301928 -0.00089371762 0.010860354 -0.011325694 -11.892478 0 979800 -11.892478 -11.892478 -0.0015327596 -0.0014498926 -0.001983102 -0.0011652841 -11.892478 0 979900 -11.892478 -11.892478 1.9303823e-05 2.7765321e-05 -3.5698457e-05 6.5844604e-05 -11.892478 0 979932 -11.892478 -11.892478 -6.4318267e-09 9.5326754e-07 -6.7043236e-07 -3.0213066e-07 -11.892478 0 Loop time of 1.32422 on 1 procs for 706 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8917221948 -11.8924782765 -11.8924782765 Force two-norm initial, final = 0.126062 4.66606e-09 Force max component initial, final = 0.117006 1.26911e-09 Final line search alpha, max atom move = 0.5 6.34553e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 80.03 Neigh | 0.019943 | 0.019943 | 0.019943 | 0.0 | 1.51 Comm | 0.058218 | 0.058218 | 0.058218 | 0.0 | 4.40 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.1854 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 5 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 : 979932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979932 -11.884001 -11.884001 95.287935 -8.5757169 10.510419 283.9291 -11.884001 0 980000 -11.884849 -11.884849 -8.2211416 -14.805135 -5.4594248 -4.3988648 -11.884849 0 980100 -11.884864 -11.884864 -1.1271494 -0.82641169 -1.9511588 -0.60387782 -11.884864 0 980200 -11.884864 -11.884864 0.38563206 0.72918519 0.41412356 0.013587421 -11.884864 0 980300 -11.884864 -11.884864 -0.26565258 -0.019229614 -0.56770179 -0.21002632 -11.884864 0 980400 -11.884864 -11.884864 -0.0041587581 -0.011081262 -0.016781163 0.015386151 -11.884864 0 980500 -11.884864 -11.884864 -0.0039340767 -0.0039517559 -0.0031518604 -0.0046986138 -11.884864 0 980532 -11.884864 -11.884864 -0.0019062784 -0.004493525 -0.0026783532 0.0014530429 -11.884864 0 Loop time of 0.948024 on 1 procs for 600 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8840009179 -11.8848644953 -11.8848644953 Force two-norm initial, final = 0.137234 2.66983e-06 Force max component initial, final = 0.127643 2.02134e-06 Final line search alpha, max atom move = 1 2.02134e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8041 | 0.8041 | 0.8041 | 0.0 | 84.82 Neigh | 0.004421 | 0.004421 | 0.004421 | 0.0 | 0.47 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 3.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.1033 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 4 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 : 980532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980532 -11.876735 -11.876735 91.770724 -14.439053 11.666803 278.08442 -11.876735 0 980600 -11.877545 -11.877545 -0.43867704 2.6652013 -2.7603695 -1.220863 -11.877545 0 980700 -11.877553 -11.877553 -0.15843348 0.25618965 0.12676185 -0.85825193 -11.877553 0 980800 -11.877553 -11.877553 -0.066681499 -0.28096534 0.23013323 -0.14921239 -11.877553 0 980900 -11.877553 -11.877553 0.00096732361 -0.0048607443 -0.0086471825 0.016409898 -11.877553 0 981000 -11.877553 -11.877553 -0.00012775356 -0.00024312091 -0.00023582437 9.5684599e-05 -11.877553 0 981100 -11.877553 -11.877553 -5.2184648e-06 -7.8846342e-06 -7.3749862e-06 -3.9577412e-07 -11.877553 0 981200 -11.877553 -11.877553 -8.8585373e-08 -9.1136443e-08 -1.0252815e-07 -7.2091525e-08 -11.877553 0 981217 -11.877553 -11.877553 6.6828584e-09 2.8641823e-08 1.42174e-08 -2.2810648e-08 -11.877553 0 Loop time of 1.1426 on 1 procs for 685 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 = -11.8767349448 -11.8775529825 -11.8775529825 Force two-norm initial, final = 0.134404 2.10653e-11 Force max component initial, final = 0.125077 1.28902e-11 Final line search alpha, max atom move = 1 1.28902e-11 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97579 | 0.97579 | 0.97579 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040382 | 0.040382 | 0.040382 | 0.0 | 3.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.1255 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981217 -11.880471 -11.880471 -33.708925 -7.3424496 8.0790825 -101.86341 -11.880471 0 981300 -11.880598 -11.880598 -1.0131482 0.76550049 -7.1818311 3.3768861 -11.880598 0 981400 -11.880602 -11.880602 0.047658403 -0.12990866 0.024122242 0.24876163 -11.880602 0 981500 -11.880602 -11.880602 0.047164206 0.11435782 0.026133883 0.0010009148 -11.880602 0 981600 -11.880602 -11.880602 0.0099838619 0.0080183365 0.014051322 0.0078819275 -11.880602 0 981700 -11.880602 -11.880602 0.00097946271 0.0011744593 0.00097322846 0.00079070036 -11.880602 0 981783 -11.880602 -11.880602 1.5261316e-06 5.4008638e-06 2.9728973e-06 -3.7953662e-06 -11.880602 0 Loop time of 0.845491 on 1 procs for 566 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 = -11.8804708019 -11.8806018394 -11.8806018394 Force two-norm initial, final = 0.0493274 5.70351e-09 Force max component initial, final = 0.0458385 2.4299e-09 Final line search alpha, max atom move = 1 2.4299e-09 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71886 | 0.71886 | 0.71886 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 3.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.09367 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981783 -11.873359 -11.873359 83.422278 -18.111912 14.291992 254.08675 -11.873359 0 981800 -11.873936 -11.873936 -11.97205 -15.027138 13.194686 -34.083697 -11.873936 0 981900 -11.874032 -11.874032 -0.53043353 -0.80825971 -1.409067 0.62602614 -11.874032 0 982000 -11.874033 -11.874033 0.069369735 -0.032516946 -0.028023188 0.26864934 -11.874033 0 982100 -11.874033 -11.874033 0.11854692 0.097813187 0.12217263 0.13565495 -11.874033 0 982200 -11.874033 -11.874033 0.0019707295 0.0097071357 0.0095185908 -0.013313538 -11.874033 0 982300 -11.874033 -11.874033 0.0030051948 0.014689389 0.017559613 -0.023233418 -11.874033 0 982400 -11.874033 -11.874033 0.0024846668 0.0052705872 0.005799734 -0.0036163207 -11.874033 0 982500 -11.874033 -11.874033 0.00081311092 9.7446076e-05 -0.00020912409 0.0025510108 -11.874033 0 982600 -11.874033 -11.874033 0.00075318767 -5.033871e-05 0.0011642483 0.0011456534 -11.874033 0 982700 -11.874033 -11.874033 1.0892104e-06 1.9149284e-06 2.3499042e-06 -9.9720127e-07 -11.874033 0 982767 -11.874033 -11.874033 5.1641413e-07 7.7369454e-07 8.0116114e-07 -2.5613276e-08 -11.874033 0 Loop time of 1.58887 on 1 procs for 984 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 = -11.8733589483 -11.8740325319 -11.8740325319 Force two-norm initial, final = 0.122757 5.05237e-10 Force max component initial, final = 0.114315 3.60592e-10 Final line search alpha, max atom move = 1 3.60592e-10 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3333 | 1.3333 | 1.3333 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073354 | 0.073354 | 0.073354 | 0.0 | 4.62 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.181 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 982767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982767 -11.867752 -11.867752 72.335554 -18.6893 13.357752 222.33821 -11.867752 0 982800 -11.868254 -11.868254 -5.2245823 9.0361758 -1.9880798 -22.721843 -11.868254 0 982900 -11.868279 -11.868279 1.1029815 0.89090519 1.4348663 0.98317313 -11.868279 0 983000 -11.868279 -11.868279 -0.0097122068 -0.080816731 -0.0020632929 0.053743404 -11.868279 0 983100 -11.868279 -11.868279 -0.00089742954 0.0011183085 -0.0009567251 -0.002853872 -11.868279 0 983134 -11.868279 -11.868279 0.0029666912 -0.00012323044 0.0057568392 0.0032664649 -11.868279 0 Loop time of 0.586535 on 1 procs for 367 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 = -11.8677519191 -11.8682789752 -11.8682789752 Force two-norm initial, final = 0.107597 3.05256e-06 Force max component initial, final = 0.100077 2.59216e-06 Final line search alpha, max atom move = 1 2.59216e-06 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50268 | 0.50268 | 0.50268 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.63 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.06 Other | | 0.06205 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983134 -11.863063 -11.863063 61.465419 -17.596509 11.090621 190.90215 -11.863063 0 983200 -11.863442 -11.863442 -1.3764242 -0.98136454 -2.1803613 -0.96754677 -11.863442 0 983300 -11.863446 -11.863446 -0.096444554 -0.15344126 -0.048309967 -0.08758244 -11.863446 0 983400 -11.863446 -11.863446 -0.0018393096 -0.0011527044 -0.001950316 -0.0024149084 -11.863446 0 983500 -11.863446 -11.863446 -4.7519216e-05 -9.3722509e-05 -0.00010311496 5.4279817e-05 -11.863446 0 983600 -11.863446 -11.863446 -3.3052587e-06 -9.8690996e-06 2.719069e-05 -2.7237366e-05 -11.863446 0 983700 -11.863446 -11.863446 3.9195692e-06 3.0103477e-06 -3.2029782e-06 1.1951338e-05 -11.863446 0 983800 -11.863446 -11.863446 -1.7164872e-07 -2.173302e-07 -1.7458644e-07 -1.2302952e-07 -11.863446 0 983900 -11.863446 -11.863446 -2.3979821e-09 -5.462524e-09 -5.2705339e-10 -1.204369e-09 -11.863446 0 983965 -11.863446 -11.863446 5.489487e-09 1.1082074e-08 1.0038055e-08 -4.6516681e-09 -11.863446 0 Loop time of 1.28888 on 1 procs for 831 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 = -11.8630626676 -11.8634457437 -11.8634457437 Force two-norm initial, final = 0.0922171 7.19726e-12 Force max component initial, final = 0.0859627 4.99228e-12 Final line search alpha, max atom move = 1 4.99228e-12 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 84.40 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.20 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 3.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.1492 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 2 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 : 983965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983965 -11.859298 -11.859298 48.8451 -14.94622 8.6790679 152.80245 -11.859298 0 984000 -11.859539 -11.859539 0.32171597 10.699914 -3.4683647 -6.2664017 -11.859539 0 984100 -11.85955 -11.85955 0.19065573 -0.67837847 0.34566028 0.90468537 -11.85955 0 984200 -11.85955 -11.85955 0.051412826 0.22334249 -0.54788313 0.47877912 -11.85955 0 984300 -11.85955 -11.85955 0.0026933721 0.0072362564 -0.0092019867 0.010045847 -11.85955 0 984400 -11.85955 -11.85955 -2.7059205e-05 -7.1706117e-05 -0.0001033144 9.3842904e-05 -11.85955 0 984500 -11.85955 -11.85955 2.0880882e-06 4.0143132e-06 2.6011314e-06 -3.5117995e-07 -11.85955 0 984600 -11.85955 -11.85955 -1.7219656e-07 -2.7476972e-07 -2.1188936e-07 -2.9930601e-08 -11.85955 0 984700 -11.85955 -11.85955 4.9898759e-11 -4.4442881e-10 -4.3964807e-11 6.380899e-10 -11.85955 0 984706 -11.85955 -11.85955 -3.8206432e-12 4.1736359e-11 -1.5897091e-11 -3.7301198e-11 -11.85955 0 Loop time of 1.11373 on 1 procs for 741 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 = -11.8592984235 -11.8595497943 -11.8595497943 Force two-norm initial, final = 0.0738677 1.64692e-13 Force max component initial, final = 0.0688313 4.57186e-14 Final line search alpha, max atom move = 1 4.57186e-14 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94541 | 0.94541 | 0.94541 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042821 | 0.042821 | 0.042821 | 0.0 | 3.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.07 Other | | 0.1246 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984706 -11.856442 -11.856442 36.929196 -11.6913 6.3694888 116.1094 -11.856442 0 984800 -11.856588 -11.856588 -0.26965738 -0.89392959 0.075619724 0.0093377154 -11.856588 0 984900 -11.856589 -11.856589 -0.47392116 -0.66137475 -0.32528805 -0.43510066 -11.856589 0 985000 -11.856589 -11.856589 -0.045764154 -0.098533859 -0.024745457 -0.014013147 -11.856589 0 985100 -11.856589 -11.856589 -0.068063381 -0.083801908 -0.079543643 -0.040844593 -11.856589 0 985200 -11.856589 -11.856589 -0.017934824 -0.013895462 -0.01712695 -0.022782059 -11.856589 0 985300 -11.856589 -11.856589 -0.0011663203 -1.0174148e-05 -0.00031142296 -0.0031773637 -11.856589 0 985400 -11.856589 -11.856589 -2.954375e-05 2.0637224e-05 8.4356659e-05 -0.00019362513 -11.856589 0 985412 -11.856589 -11.856589 2.2694502e-06 9.2476468e-05 -6.7815042e-05 -1.7853076e-05 -11.856589 0 Loop time of 1.08837 on 1 procs for 706 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8564416329 -11.8565885308 -11.8565885308 Force two-norm initial, final = 0.0561045 1.60964e-07 Force max component initial, final = 0.052318 4.16797e-08 Final line search alpha, max atom move = 0.5 2.08399e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93052 | 0.93052 | 0.93052 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 3.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.07 Other | | 0.1164 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985412 -11.854477 -11.854477 24.644429 -9.857678 4.3267799 79.464184 -11.854477 0 985500 -11.854547 -11.854547 -0.087539238 -0.13141379 0.030732879 -0.1619368 -11.854547 0 985598 -11.854547 -11.854547 -0.011839511 -0.017565117 -0.0047791287 -0.013174287 -11.854547 0 Loop time of 0.269211 on 1 procs for 186 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8544765464 -11.8545465835 -11.8545465835 Force two-norm initial, final = 0.0384797 1.01973e-05 Force max component initial, final = 0.0358142 7.91792e-06 Final line search alpha, max atom move = 1 7.91792e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22913 | 0.22913 | 0.22913 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Other | | 0.02954 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985598 -11.853385 -11.853385 15.060982 -3.2694035 2.9371257 45.515225 -11.853385 0 985600 -11.853386 -11.853386 3.4855585 11.463358 9.2633264 -10.270008 -11.853386 0 985700 -11.853407 -11.853407 -0.0067581142 -0.0085542281 -0.00013320897 -0.011586906 -11.853407 0 985800 -11.853407 -11.853407 -0.0055748845 -0.0048280372 -0.0051517552 -0.0067448611 -11.853407 0 985831 -11.853407 -11.853407 -0.00011258488 1.5007256e-05 -0.00012998673 -0.00022277516 -11.853407 0 Loop time of 0.430056 on 1 procs for 233 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8533846527 -11.8534071933 -11.8534071933 Force two-norm initial, final = 0.0218832 3.61556e-07 Force max component initial, final = 0.0205168 1.0042e-07 Final line search alpha, max atom move = 0.5 5.021e-08 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34986 | 0.34986 | 0.34986 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.30 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.06 Other | | 0.06565 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985831 -11.853156 -11.853156 2.6348622 -1.2456291 0.36954867 8.7806669 -11.853156 0 985900 -11.853157 -11.853157 0.0085820481 -0.039420569 0.0029608705 0.062205843 -11.853157 0 986000 -11.853157 -11.853157 -5.3341532e-06 -4.4572023e-05 -4.3552442e-05 7.2122006e-05 -11.853157 0 986100 -11.853157 -11.853157 -7.9926392e-06 -4.1479885e-06 -1.2507124e-05 -7.3228047e-06 -11.853157 0 986200 -11.853157 -11.853157 1.0598175e-07 1.5680208e-07 1.4345338e-07 1.7689792e-08 -11.853157 0 986300 -11.853157 -11.853157 -6.9352592e-09 -2.1665267e-10 -1.0108393e-08 -1.0480732e-08 -11.853157 0 986400 -11.853157 -11.853157 -2.3988356e-09 -3.1244592e-10 -2.36122e-09 -4.5228409e-09 -11.853157 0 986408 -11.853157 -11.853157 -7.2192618e-10 -8.7680467e-10 -8.4278801e-10 -4.4618585e-10 -11.853157 0 Loop time of 0.922005 on 1 procs for 577 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 = -11.8531559344 -11.8531569462 -11.8531569462 Force two-norm initial, final = 0.00430641 1.03449e-12 Force max component initial, final = 0.00395841 3.9528e-13 Final line search alpha, max atom move = 1 3.9528e-13 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 3.69 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.09919 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986408 -11.853792 -11.853792 -6.9584294 3.442852 -0.87457933 -23.443561 -11.853792 0 986500 -11.853799 -11.853799 -0.088156188 0.333076 -0.5848445 -0.012700067 -11.853799 0 986600 -11.853799 -11.853799 -0.005855174 -0.023831221 0.019772369 -0.01350667 -11.853799 0 986700 -11.853799 -11.853799 -3.2479352e-05 6.5626684e-05 -0.00015443923 -8.6255101e-06 -11.853799 0 986763 -11.853799 -11.853799 -4.9925272e-08 -4.1689229e-06 2.1532395e-06 1.8659076e-06 -11.853799 0 Loop time of 0.576816 on 1 procs for 355 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8537921581 -11.8537986733 -11.8537986733 Force two-norm initial, final = 0.011386 1.27663e-08 Force max component initial, final = 0.0105688 3.85007e-09 Final line search alpha, max atom move = 0.5 1.92504e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49089 | 0.49089 | 0.49089 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 3.76 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.06 Other | | 0.06378 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 986763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986763 -11.855294 -11.855294 -17.771739 6.5127016 -3.1310778 -56.696842 -11.855294 0 986800 -11.85533 -11.85533 -2.44289 -1.5434095 -1.8826445 -3.9026161 -11.85533 0 986900 -11.855332 -11.855332 0.23764429 0.16850816 0.34475969 0.19966501 -11.855332 0 987000 -11.855332 -11.855332 0.35083272 0.3410276 0.27974545 0.43172511 -11.855332 0 987100 -11.855332 -11.855332 0.054927683 0.079582575 0.12740528 -0.042204811 -11.855332 0 987200 -11.855332 -11.855332 -0.00022106781 -4.5282085e-05 -0.0048830586 0.0042651373 -11.855332 0 987300 -11.855332 -11.855332 -0.0015368014 -0.0015850041 -0.0011952002 -0.0018301999 -11.855332 0 987400 -11.855332 -11.855332 0.0001608227 0.00034796867 0.0004454972 -0.00031099778 -11.855332 0 987469 -11.855332 -11.855332 -3.925366e-08 -3.7050909e-06 4.081371e-06 -4.9404109e-07 -11.855332 0 Loop time of 1.75764 on 1 procs for 706 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8552936238 -11.8553316684 -11.8553316684 Force two-norm initial, final = 0.0274058 2.25026e-08 Force max component initial, final = 0.0255588 5.89972e-09 Final line search alpha, max atom move = 0.5 2.94986e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082166 | 0.082166 | 0.082166 | 0.0 | 4.67 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Other | | 0.1849 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 987469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987469 -11.857674 -11.857674 -27.944629 9.3577993 -4.6508674 -88.540819 -11.857674 0 987500 -11.857759 -11.857759 -7.2179131 -13.23933 -4.7205064 -3.693903 -11.857759 0 987600 -11.857768 -11.857768 1.063684 -1.6212509 1.7467587 3.0655443 -11.857768 0 987700 -11.857769 -11.857769 -0.050535112 -0.25110999 0.33975398 -0.24024932 -11.857769 0 987800 -11.857769 -11.857769 -0.00040135855 -0.071049703 -0.079018468 0.1488641 -11.857769 0 987900 -11.857769 -11.857769 -0.076502117 -0.088883004 -0.062648204 -0.077975144 -11.857769 0 988000 -11.857769 -11.857769 0.014245512 0.012372714 0.0084813191 0.021882504 -11.857769 0 988100 -11.857769 -11.857769 -0.0015314615 0.0002099644 0.0013724895 -0.0061768385 -11.857769 0 988200 -11.857769 -11.857769 0.00055883784 0.010311606 0.00092140708 -0.0095564999 -11.857769 0 988300 -11.857769 -11.857769 0.00107998 -0.0010313799 0.0024992597 0.0017720601 -11.857769 0 988358 -11.857769 -11.857769 2.738077e-05 -0.00030380942 -0.00010188857 0.0004878403 -11.857769 0 Loop time of 1.57819 on 1 procs for 889 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 = -11.8576739657 -11.8577686819 -11.8577686819 Force two-norm initial, final = 0.0427681 2.84341e-07 Force max component initial, final = 0.0399091 2.19891e-07 Final line search alpha, max atom move = 1 2.19891e-07 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057734 | 0.057734 | 0.057734 | 0.0 | 3.66 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.06 Other | | 0.1867 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988358 -11.860954 -11.860954 -38.339765 11.136755 -6.7148473 -119.4412 -11.860954 0 988400 -11.861116 -11.861116 -4.4911383 -12.693074 -6.4244009 5.64406 -11.861116 0 988500 -11.861129 -11.861129 -0.68258635 -0.81787705 0.52015383 -1.7500358 -11.861129 0 988600 -11.86113 -11.86113 0.087713314 0.01680291 -0.80083895 1.047176 -11.86113 0 988700 -11.86113 -11.86113 0.17325194 0.38302798 0.47119825 -0.3344704 -11.86113 0 988800 -11.86113 -11.86113 -0.0010356687 0.014881379 0.0060274039 -0.02401579 -11.86113 0 988900 -11.86113 -11.86113 -0.008018607 -0.01318887 -0.0039996503 -0.0068673007 -11.86113 0 989000 -11.86113 -11.86113 0.00074744454 0.0015370055 -0.0010788108 0.0017841389 -11.86113 0 989064 -11.86113 -11.86113 1.7100886e-09 5.5053843e-08 6.0972452e-07 -6.596481e-07 -11.86113 0 Loop time of 1.54697 on 1 procs for 706 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8609536932 -11.8611297295 -11.8611297295 Force two-norm initial, final = 0.057665 5.79781e-09 Force max component initial, final = 0.0538271 1.27478e-09 Final line search alpha, max atom move = 0.5 6.37392e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 82.73 Neigh | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.97 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 3.34 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1993 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 10 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 : 989064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989064 -11.86515 -11.86515 -48.445344 13.52099 -9.0775308 -149.77949 -11.86515 0 989100 -11.865414 -11.865414 -11.150623 -33.926504 -4.6036618 5.0782972 -11.865414 0 989200 -11.865431 -11.865431 0.17842198 0.55210591 -0.11663147 0.0997915 -11.865431 0 989300 -11.865431 -11.865431 -0.027596567 -0.019588495 -0.039437708 -0.023763499 -11.865431 0 989400 -11.865431 -11.865431 -0.00018182605 0.0032942314 -0.0034429197 -0.00039678982 -11.865431 0 989497 -11.865431 -11.865431 -7.86298e-06 -1.2203154e-05 -1.5098865e-05 3.7130789e-06 -11.865431 0 Loop time of 1.43329 on 1 procs for 433 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8651504754 -11.8654310897 -11.8654310897 Force two-norm initial, final = 0.0723008 2.9076e-08 Force max component initial, final = 0.0674818 6.80068e-09 Final line search alpha, max atom move = 1 6.80068e-09 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 80.13 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 0.91 Comm | 0.09546 | 0.09546 | 0.09546 | 0.0 | 6.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.016664 | 0.016664 | 0.016664 | 0.0 | 1.16 Other | | 0.1595 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 10 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 : 989497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989497 -11.870266 -11.870266 -57.829371 14.359753 -10.352887 -177.49498 -11.870266 0 989500 -11.870371 -11.870371 -13.719781 -177.02359 -73.574517 209.43876 -11.870371 0 989600 -11.870668 -11.870668 -0.015690917 1.0942898 -1.616843 0.47548046 -11.870668 0 989700 -11.870669 -11.870669 0.045313011 0.054719964 0.0039378079 0.077281263 -11.870669 0 989800 -11.870669 -11.870669 -7.8811094e-05 0.0010670954 -0.0024849506 0.0011814219 -11.870669 0 989900 -11.870669 -11.870669 0.00010309827 4.4276448e-05 5.3808667e-05 0.00021120969 -11.870669 0 990000 -11.870669 -11.870669 2.6163289e-06 -7.8747463e-07 8.0744283e-06 5.6203294e-07 -11.870669 0 990100 -11.870669 -11.870669 8.5454863e-09 8.8853471e-09 2.6254746e-08 -9.5036342e-09 -11.870669 0 990136 -11.870669 -11.870669 4.1352902e-09 3.7588525e-09 7.7450766e-09 9.0194149e-10 -11.870669 0 Loop time of 1.31487 on 1 procs for 639 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8702656584 -11.8706686732 -11.8706686732 Force two-norm initial, final = 0.0856564 4.17527e-12 Force max component initial, final = 0.0799427 3.48713e-12 Final line search alpha, max atom move = 1 3.48713e-12 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 83.33 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.28 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 3.11 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1738 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 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 : 990136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990136 -11.876259 -11.876259 -65.397348 15.357215 -11.701263 -199.848 -11.876259 0 990200 -11.876778 -11.876778 -0.0030456192 -1.2719277 5.4709243 -4.2081334 -11.876778 0 990300 -11.876785 -11.876785 0.47450474 1.4114676 0.15039569 -0.13834907 -11.876785 0 990400 -11.876785 -11.876785 0.0011685938 0.0031899766 0.00017282064 0.0001429841 -11.876785 0 990422 -11.876785 -11.876785 0.0042062757 0.0041126477 0.0035288625 0.0049773169 -11.876785 0 Loop time of 0.492042 on 1 procs for 286 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 = -11.8762586941 -11.8767849272 -11.8767849272 Force two-norm initial, final = 0.0965738 3.43538e-06 Force max component initial, final = 0.0899755 2.24094e-06 Final line search alpha, max atom move = 1 2.24094e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39968 | 0.39968 | 0.39968 | 0.0 | 81.23 Neigh | 0.021304 | 0.021304 | 0.021304 | 0.0 | 4.33 Comm | 0.018731 | 0.018731 | 0.018731 | 0.0 | 3.81 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.06 Other | | 0.05196 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 16 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 : 990422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990422 -11.882993 -11.882993 -72.392091 14.188229 -12.027885 -219.33662 -11.882993 0 990500 -11.883622 -11.883622 -2.1880101 1.2605481 -7.1439171 -0.6806612 -11.883622 0 990600 -11.88363 -11.88363 1.4105826 2.5675807 0.85403203 0.81013511 -11.88363 0 990700 -11.883631 -11.883631 -0.64241478 -1.3988512 -0.37584421 -0.15254899 -11.883631 0 990800 -11.883631 -11.883631 0.36656616 0.71566804 0.21492712 0.16910331 -11.883631 0 990900 -11.883631 -11.883631 0.0004577466 0.0016098983 9.501238e-05 -0.00033167091 -11.883631 0 991000 -11.883631 -11.883631 -1.1277483e-06 1.2315905e-05 -3.7978065e-06 -1.1901343e-05 -11.883631 0 991100 -11.883631 -11.883631 -1.1879676e-07 -5.9807876e-08 -1.05743e-07 -1.908394e-07 -11.883631 0 991198 -11.883631 -11.883631 4.3579959e-10 -9.1391445e-11 -1.9594008e-09 3.358191e-09 -11.883631 0 Loop time of 1.53058 on 1 procs for 776 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8829926787 -11.8836310203 -11.8836310203 Force two-norm initial, final = 0.105875 2.43371e-12 Force max component initial, final = 0.0987069 1.51133e-12 Final line search alpha, max atom move = 1 1.51133e-12 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 83.02 Neigh | 0.024939 | 0.024939 | 0.024939 | 0.0 | 1.63 Comm | 0.052119 | 0.052119 | 0.052119 | 0.0 | 3.41 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1818 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 18 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 : 991198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991198 -11.890188 -11.890188 -73.57811 13.03868 -11.341765 -222.43124 -11.890188 0 991200 -11.890237 -11.890237 -56.233624 -94.348974 -85.072866 10.720968 -11.890237 0 991300 -11.890874 -11.890874 1.0306234 0.7681295 1.5476013 0.77613952 -11.890874 0 991400 -11.890876 -11.890876 -0.23833767 -0.85638069 -0.22622269 0.36759038 -11.890876 0 991500 -11.890876 -11.890876 -0.0070331488 0.0055286531 -0.032707521 0.0060794215 -11.890876 0 991600 -11.890876 -11.890876 -0.0034967683 -0.00098670194 -0.0064075769 -0.003096026 -11.890876 0 991700 -11.890876 -11.890876 -1.8514884e-05 1.4042007e-05 -4.9237714e-05 -2.0348943e-05 -11.890876 0 991800 -11.890876 -11.890876 -1.5270368e-07 -3.2829232e-07 8.1695939e-08 -2.1151467e-07 -11.890876 0 991900 -11.890876 -11.890876 -2.0693933e-08 -3.6191622e-08 -6.3582776e-09 -1.9531898e-08 -11.890876 0 991967 -11.890876 -11.890876 1.014395e-09 1.1647115e-09 1.19074e-09 6.8773371e-10 -11.890876 0 Loop time of 1.19049 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.890188456 -11.8908758411 -11.8908758411 Force two-norm initial, final = 0.107665 1.13592e-12 Force max component initial, final = 0.100053 5.35395e-13 Final line search alpha, max atom move = 1 5.35395e-13 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99248 | 0.99248 | 0.99248 | 0.0 | 83.37 Neigh | 0.02661 | 0.02661 | 0.02661 | 0.0 | 2.24 Comm | 0.044711 | 0.044711 | 0.044711 | 0.0 | 3.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1257 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 19 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 : 991967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991967 -11.897306 -11.897306 -71.241962 8.702328 -8.9238159 -213.5044 -11.897306 0 992000 -11.897889 -11.897889 8.0645389 11.947675 15.960452 -3.7145104 -11.897889 0 992100 -11.897943 -11.897943 0.56854041 0.23343743 1.971763 -0.49957924 -11.897943 0 992200 -11.897943 -11.897943 0.023184896 0.023233993 0.079308894 -0.032988197 -11.897943 0 992300 -11.897943 -11.897943 0.00026527591 8.2236929e-05 0.00044008126 0.00027350954 -11.897943 0 992322 -11.897943 -11.897943 -7.6094579e-07 6.0676211e-07 -4.8993664e-06 2.0097669e-06 -11.897943 0 Loop time of 0.789156 on 1 procs for 355 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8973056677 -11.8979433861 -11.8979433861 Force two-norm initial, final = 0.103325 6.16566e-08 Force max component initial, final = 0.0959923 1.39314e-08 Final line search alpha, max atom move = 0.5 6.96568e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64251 | 0.64251 | 0.64251 | 0.0 | 81.42 Neigh | 0.055271 | 0.055271 | 0.055271 | 0.0 | 7.00 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.05 Other | | 0.0685 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 24 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 : 992322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992322 -11.90349 -11.90349 -62.846165 1.456141 -6.6989305 -183.29571 -11.90349 0 992400 -11.903947 -11.903947 2.0686366 -1.9305167 -1.3066115 9.443038 -11.903947 0 992500 -11.90395 -11.90395 -0.11593497 -0.47140864 0.53159525 -0.40799153 -11.90395 0 992600 -11.90395 -11.90395 0.045421129 0.056820064 0.052128367 0.027314957 -11.90395 0 992677 -11.90395 -11.90395 -4.6036901e-06 -0.00023012717 5.3435761e-05 0.00016288034 -11.90395 0 Loop time of 0.614696 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.903490401 -11.9039501559 -11.9039501559 Force two-norm initial, final = 0.0885609 4.15878e-07 Force max component initial, final = 0.0823747 1.20205e-07 Final line search alpha, max atom move = 0.5 6.01026e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50418 | 0.50418 | 0.50418 | 0.0 | 82.02 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.79 Comm | 0.023572 | 0.023572 | 0.023572 | 0.0 | 3.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.06931 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 992677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992677 -11.907649 -11.907649 -40.540426 -4.0788321 0.61009815 -118.15254 -11.907649 0 992700 -11.90782 -11.90782 5.8813874 17.883358 -4.7403038 4.5011077 -11.90782 0 992800 -11.90784 -11.90784 -0.091028884 0.10688436 -0.20932236 -0.17064866 -11.90784 0 992900 -11.90784 -11.90784 -0.0059258627 0.008933372 -0.03416749 0.00745653 -11.90784 0 993000 -11.90784 -11.90784 -4.8554307e-05 -8.0525961e-05 1.4188355e-05 -7.9325315e-05 -11.90784 0 993001 -11.90784 -11.90784 1.6118657e-05 1.7923483e-05 -2.5983999e-05 5.6416487e-05 -11.90784 0 Loop time of 0.562415 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9076486024 -11.9078400157 -11.9078400157 Force two-norm initial, final = 0.0572469 4.61168e-08 Force max component initial, final = 0.0530796 2.53463e-08 Final line search alpha, max atom move = 1 2.53463e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46364 | 0.46364 | 0.46364 | 0.0 | 82.44 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 2.43 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 3.84 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.06303 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 10 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 : 993001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993001 -11.908784 -11.908784 -10.727981 -12.131635 9.3943934 -29.446702 -11.908784 0 993100 -11.908795 -11.908795 -0.37399185 -0.42735735 -0.72852363 0.033905425 -11.908795 0 993200 -11.908795 -11.908795 0.013496214 0.01764196 0.0013783566 0.021468327 -11.908795 0 993300 -11.908795 -11.908795 -0.00030692274 -9.3000949e-05 -0.00028952258 -0.00053824469 -11.908795 0 993400 -11.908795 -11.908795 -0.00013176882 0.00011192848 -0.00015299427 -0.00035424068 -11.908795 0 993500 -11.908795 -11.908795 -1.8867317e-06 -4.6379805e-06 -2.7284564e-06 1.7062418e-06 -11.908795 0 993600 -11.908795 -11.908795 -3.4317462e-08 -3.2747824e-08 -3.2258815e-08 -3.7945748e-08 -11.908795 0 993700 -11.908795 -11.908795 -4.6056886e-09 -8.9769838e-09 2.5991207e-10 -5.099994e-09 -11.908795 0 993709 -11.908795 -11.908795 7.8444449e-10 -1.0947855e-10 2.1880254e-09 2.7478658e-10 -11.908795 0 Loop time of 1.19525 on 1 procs for 708 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 = -11.9087837379 -11.9087953149 -11.9087953149 Force two-norm initial, final = 0.0158508 1.67164e-12 Force max component initial, final = 0.0132259 9.82655e-13 Final line search alpha, max atom move = 1 9.82655e-13 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045968 | 0.045968 | 0.045968 | 0.0 | 3.85 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.06 Other | | 0.1363 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 993709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993709 -11.906653 -11.906653 21.620626 -21.019731 18.701893 67.179715 -11.906653 0 993800 -11.906712 -11.906712 -0.16143771 -0.34589229 -0.73681947 0.59839863 -11.906712 0 993900 -11.906712 -11.906712 0.0015722874 0.0082638668 -0.0032396514 -0.00030735317 -11.906712 0 994000 -11.906712 -11.906712 0.00058979342 0.002123757 0.0016303778 -0.0019847545 -11.906712 0 994100 -11.906712 -11.906712 -0.00041186988 -0.00060041793 -0.00047765183 -0.00015753987 -11.906712 0 994200 -11.906712 -11.906712 -4.0229083e-07 -2.7319415e-06 2.9957074e-07 1.2254982e-06 -11.906712 0 994236 -11.906712 -11.906712 -1.3334379e-08 2.0715328e-08 -3.1908608e-08 -2.8809856e-08 -11.906712 0 Loop time of 0.874969 on 1 procs for 527 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9066527643 -11.9067116668 -11.9067116668 Force two-norm initial, final = 0.0349864 3.29332e-11 Force max component initial, final = 0.0301718 1.43314e-11 Final line search alpha, max atom move = 1 1.43314e-11 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73938 | 0.73938 | 0.73938 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 3.87 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.101 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 994236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994236 -11.901995 -11.901995 51.222779 -24.078065 26.565956 151.18045 -11.901995 0 994300 -11.902266 -11.902266 1.6483088 1.5288346 1.8798107 1.5362811 -11.902266 0 994400 -11.902269 -11.902269 0.12930685 0.063145948 0.044989499 0.27978512 -11.902269 0 994500 -11.902269 -11.902269 0.085164578 0.1524932 0.14134165 -0.038341118 -11.902269 0 994600 -11.902269 -11.902269 -0.03477475 -0.054547481 -0.056275108 0.0064983392 -11.902269 0 994700 -11.902269 -11.902269 -0.010694611 -0.0049921381 -0.0082876566 -0.018804039 -11.902269 0 994800 -11.902269 -11.902269 -7.7994194e-05 -0.0049551369 -0.010255447 0.014976602 -11.902269 0 994900 -11.902269 -11.902269 0.0011457427 0.0017783523 0.0014555049 0.00020337099 -11.902269 0 995000 -11.902269 -11.902269 -5.1738271e-05 -1.1510208e-05 -7.2544328e-05 -7.1160276e-05 -11.902269 0 995100 -11.902269 -11.902269 2.1785403e-06 2.4406714e-06 2.8386214e-06 1.256328e-06 -11.902269 0 995194 -11.902269 -11.902269 3.6058834e-09 -4.9385607e-09 1.7165773e-09 1.4039633e-08 -11.902269 0 Loop time of 1.61284 on 1 procs for 958 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 = -11.9019950321 -11.9022692787 -11.9022692787 Force two-norm initial, final = 0.0749816 8.00233e-12 Force max component initial, final = 0.067906 6.30579e-12 Final line search alpha, max atom move = 1 6.30579e-12 Iterations, force evaluations = 958 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068317 | 0.068317 | 0.068317 | 0.0 | 4.24 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.07 Other | | 0.1824 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 995194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995194 -11.896013 -11.896013 69.24684 -26.303783 29.330842 204.71346 -11.896013 0 995200 -11.896342 -11.896342 -6.4777571 -18.436977 10.415257 -11.411552 -11.896342 0 995300 -11.896489 -11.896489 -3.4220629 -3.8490279 -4.6734994 -1.7436614 -11.896489 0 995400 -11.896489 -11.896489 -0.38388267 -0.57998962 -0.15994168 -0.41171671 -11.896489 0 995500 -11.896489 -11.896489 -0.046158217 -0.026464066 -0.085503697 -0.026506888 -11.896489 0 995600 -11.896489 -11.896489 0.01635343 0.010245015 0.03143281 0.0073824658 -11.896489 0 995700 -11.896489 -11.896489 -0.0010269973 -0.00083793269 -0.0017849511 -0.00045810815 -11.896489 0 995752 -11.896489 -11.896489 0.00018784404 0.00019147316 -0.00021979436 0.00059185333 -11.896489 0 Loop time of 0.928086 on 1 procs for 558 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 = -11.8960134061 -11.8964892964 -11.8964892964 Force two-norm initial, final = 0.100534 2.97836e-07 Force max component initial, final = 0.0919752 2.65894e-07 Final line search alpha, max atom move = 1 2.65894e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78328 | 0.78328 | 0.78328 | 0.0 | 84.40 Neigh | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 0.33 Comm | 0.035273 | 0.035273 | 0.035273 | 0.0 | 3.80 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.1057 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 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 : 995752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995752 -11.889751 -11.889751 73.658367 -29.285556 29.015199 221.24546 -11.889751 0 995800 -11.890283 -11.890283 -9.5642643 -2.6591761 -9.3009912 -16.732625 -11.890283 0 995900 -11.890301 -11.890301 -0.42644017 0.35656006 -0.8092105 -0.82667008 -11.890301 0 996000 -11.890301 -11.890301 -0.13715034 0.06613025 -0.11355517 -0.36402609 -11.890301 0 996100 -11.890301 -11.890301 -0.038986423 -0.058074525 0.046115619 -0.10500036 -11.890301 0 996200 -11.890301 -11.890301 -0.013781612 -0.0080931168 -0.02619433 -0.0070573898 -11.890301 0 996300 -11.890301 -11.890301 -0.00084843699 0.00024557978 -0.00068246085 -0.0021084299 -11.890301 0 996400 -11.890301 -11.890301 0.00021527547 0.00060562913 -2.9169805e-05 6.93671e-05 -11.890301 0 996500 -11.890301 -11.890301 -8.7318399e-07 2.1882295e-06 -2.7508021e-06 -2.0569794e-06 -11.890301 0 996507 -11.890301 -11.890301 3.997267e-06 4.5250014e-06 2.494349e-06 4.9724505e-06 -11.890301 0 Loop time of 1.25868 on 1 procs for 755 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 = -11.8897511949 -11.8903014815 -11.8903014815 Force two-norm initial, final = 0.108607 3.23783e-09 Force max component initial, final = 0.0994377 2.2347e-09 Final line search alpha, max atom move = 1 2.2347e-09 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 84.70 Neigh | 0.0045748 | 0.0045748 | 0.0045748 | 0.0 | 0.36 Comm | 0.047407 | 0.047407 | 0.047407 | 0.0 | 3.77 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1396 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 4 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 : 996507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996507 -11.883832 -11.883832 74.086736 -24.971771 26.760374 220.47161 -11.883832 0 996600 -11.884356 -11.884356 2.0909493 2.7217743 3.0769098 0.4741638 -11.884356 0 996700 -11.884356 -11.884356 0.35628267 0.15283122 0.43964932 0.47636748 -11.884356 0 996800 -11.884357 -11.884357 0.22107276 0.24075246 0.063000016 0.3594658 -11.884357 0 996900 -11.884357 -11.884357 -0.065235429 -0.16829181 0.063072209 -0.090486686 -11.884357 0 997000 -11.884357 -11.884357 -0.010301139 -0.045068759 -0.028009859 0.0421752 -11.884357 0 997100 -11.884357 -11.884357 -0.00098416803 0.0033643357 -0.0058309709 -0.00048586883 -11.884357 0 997200 -11.884357 -11.884357 -3.283816e-05 1.2284408e-05 1.7955326e-05 -0.00012875421 -11.884357 0 997214 -11.884357 -11.884357 -4.6119189e-07 -1.1915608e-06 3.3752786e-08 -2.257677e-07 -11.884357 0 Loop time of 1.25096 on 1 procs for 707 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8838320606 -11.8843566155 -11.8843566155 Force two-norm initial, final = 0.107546 1.92196e-08 Force max component initial, final = 0.0991276 5.55237e-09 Final line search alpha, max atom move = 0.5 2.77618e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 3.94 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.1386 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997214 -11.878614 -11.878614 65.206301 -24.041718 23.076604 196.58402 -11.878614 0 997300 -11.879037 -11.879037 -0.16222732 0.037653173 -0.68669298 0.16235785 -11.879037 0 997400 -11.879038 -11.879038 0.099520394 -0.20032164 0.19949945 0.29938338 -11.879038 0 997500 -11.879038 -11.879038 0.00018781833 0.00035859493 -0.00066175195 0.00086661201 -11.879038 0 997569 -11.879038 -11.879038 5.0003068e-07 -4.655966e-06 8.5702586e-06 -2.4142006e-06 -11.879038 0 Loop time of 0.701522 on 1 procs for 355 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8786141362 -11.8790377789 -11.8790377789 Force two-norm initial, final = 0.0960053 5.18336e-08 Force max component initial, final = 0.0884221 1.34133e-08 Final line search alpha, max atom move = 0.5 6.70667e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59746 | 0.59746 | 0.59746 | 0.0 | 85.17 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.37 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.19 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.06 Other | | 0.07861 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 2 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 : 997569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997569 -11.874234 -11.874234 55.359808 -20.223776 18.841265 167.46194 -11.874234 0 997600 -11.874526 -11.874526 2.0119202 -1.2580738 10.439236 -3.1454017 -11.874526 0 997700 -11.874542 -11.874542 -0.57394274 -0.38328057 -0.77980545 -0.5587422 -11.874542 0 997800 -11.874542 -11.874542 -0.011524983 0.037079751 -0.061037857 -0.010616843 -11.874542 0 997900 -11.874542 -11.874542 -0.0083653255 -0.0070099809 -0.016391177 -0.0016948189 -11.874542 0 998000 -11.874542 -11.874542 0.00083171082 0.0013653386 0.00062575365 0.00050404025 -11.874542 0 998100 -11.874542 -11.874542 9.5858523e-05 0.00024388012 0.00012657141 -8.2875966e-05 -11.874542 0 998200 -11.874542 -11.874542 4.4894365e-06 1.3450658e-05 -1.3149032e-06 1.3325548e-06 -11.874542 0 998300 -11.874542 -11.874542 -2.8677455e-07 1.882723e-06 2.0574565e-06 -4.8005032e-06 -11.874542 0 998400 -11.874542 -11.874542 1.3898619e-09 1.2110523e-08 -2.4739336e-08 1.6798399e-08 -11.874542 0 998481 -11.874542 -11.874542 -4.3925953e-10 -6.8750167e-10 2.3191891e-10 -8.6219581e-10 -11.874542 0 Loop time of 1.71526 on 1 procs for 912 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 = -11.8742341889 -11.8745418644 -11.8745418644 Force two-norm initial, final = 0.0816467 6.94844e-13 Force max component initial, final = 0.0753501 3.87941e-13 Final line search alpha, max atom move = 1 3.87941e-13 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4381 | 1.4381 | 1.4381 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099305 | 0.099305 | 0.099305 | 0.0 | 5.79 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.06 Other | | 0.1766 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998481 -11.870762 -11.870762 44.038367 -16.246814 14.791875 133.57004 -11.870762 0 998500 -11.870939 -11.870939 5.9339785 -2.8805729 23.449857 -2.7673491 -11.870939 0 998600 -11.870959 -11.870959 0.011330731 0.071106783 0.083949178 -0.12106377 -11.870959 0 998700 -11.870959 -11.870959 0.0078517934 0.014338009 -0.017641421 0.026858793 -11.870959 0 998800 -11.870959 -11.870959 -0.0042963553 -0.003363235 -0.0041860871 -0.0053397438 -11.870959 0 998836 -11.870959 -11.870959 5.262714e-06 -0.00017673211 6.8818404e-05 0.00012370185 -11.870959 0 Loop time of 0.598659 on 1 procs for 355 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 = -11.8707619338 -11.8709594611 -11.8709594611 Force two-norm initial, final = 0.0650804 3.33418e-07 Force max component initial, final = 0.0601191 7.95693e-08 Final line search alpha, max atom move = 0.5 3.97847e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022684 | 0.022684 | 0.022684 | 0.0 | 3.79 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.06 Other | | 0.06832 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998836 -11.86821 -11.86821 32.109172 -12.421129 10.607982 98.140665 -11.86821 0 998900 -11.868318 -11.868318 -2.5449799 -4.1167534 -0.96371668 -2.5544697 -11.868318 0 999000 -11.868318 -11.868318 0.19453247 0.0050071172 0.12512812 0.45346218 -11.868318 0 999100 -11.868318 -11.868318 -0.083202458 -0.0792836 -0.058288772 -0.112035 -11.868318 0 999200 -11.868318 -11.868318 -0.00085230066 -0.0013525755 -0.00031538716 -0.00088893936 -11.868318 0 999300 -11.868318 -11.868318 1.6090014e-05 9.3326063e-05 -2.7217459e-05 -1.7838562e-05 -11.868318 0 999400 -11.868318 -11.868318 3.2382742e-07 -5.1949501e-07 1.0904309e-06 4.005464e-07 -11.868318 0 999439 -11.868318 -11.868318 8.4639201e-07 2.9085797e-07 1.6268425e-06 6.2147553e-07 -11.868318 0 Loop time of 0.999142 on 1 procs for 603 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 = -11.8682099154 -11.8683181312 -11.8683181312 Force two-norm initial, final = 0.0478036 9.75556e-10 Force max component initial, final = 0.0441838 7.32548e-10 Final line search alpha, max atom move = 1 7.32548e-10 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8454 | 0.8454 | 0.8454 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039421 | 0.039421 | 0.039421 | 0.0 | 3.95 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.07 Other | | 0.1135 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 999439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999439 -11.866592 -11.866592 20.55367 -9.2750223 6.7598509 64.176182 -11.866592 0 999500 -11.866635 -11.866635 3.1711306 1.638718 4.2830934 3.5915804 -11.866635 0 999600 -11.866636 -11.866636 1.0321047 0.60951545 1.1726699 1.3141286 -11.866636 0 999700 -11.866636 -11.866636 0.17569295 0.096541501 0.22801334 0.202524 -11.866636 0 999800 -11.866636 -11.866636 0.019243879 -0.019862413 0.21356406 -0.13597001 -11.866636 0 999900 -11.866636 -11.866636 0.0039062515 0.010933829 0.0032883856 -0.0025034603 -11.866636 0 1000000 -11.866636 -11.866636 0.00080563308 0.00053944404 0.0013149833 0.00056247185 -11.866636 0 1000100 -11.866636 -11.866636 0.00028891176 -0.00028025971 0.0007156903 0.00043130469 -11.866636 0 1000200 -11.866636 -11.866636 -5.4939332e-06 -7.3023784e-06 -8.2430693e-06 -9.3635189e-07 -11.866636 0 1000300 -11.866636 -11.866636 -1.9385935e-07 -3.2107941e-07 -2.6756885e-07 7.0701918e-09 -11.866636 0 1000400 -11.866636 -11.866636 -8.3576438e-10 -9.33497e-10 -9.0785355e-10 -6.659426e-10 -11.866636 0 1000414 -11.866636 -11.866636 -1.3093562e-09 -2.4976701e-09 -9.8995569e-10 -4.4044287e-10 -11.866636 0 Loop time of 1.68791 on 1 procs for 975 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 = -11.8665916796 -11.8666364391 -11.8666364391 Force two-norm initial, final = 0.0312024 1.4539e-12 Force max component initial, final = 0.0288983 1.12485e-12 Final line search alpha, max atom move = 1 1.12485e-12 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063641 | 0.063641 | 0.063641 | 0.0 | 3.77 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.07 Other | | 0.1883 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000414 -11.865896 -11.865896 9.0115028 -2.6171395 2.4038135 27.247834 -11.865896 0 1000500 -11.865905 -11.865905 -0.022157321 -0.020933347 -0.0069610711 -0.038577546 -11.865905 0 1000600 -11.865905 -11.865905 -4.3170974e-05 -0.00082192261 0.0024152135 -0.0017228038 -11.865905 0 1000618 -11.865905 -11.865905 -0.0012351681 -0.0012365579 0.00076179639 -0.0032307428 -11.865905 0 Loop time of 0.335816 on 1 procs for 204 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 = -11.8658961267 -11.8659047057 -11.8659047057 Force two-norm initial, final = 0.0131941 1.77898e-06 Force max component initial, final = 0.0122711 1.45498e-06 Final line search alpha, max atom move = 1 1.45498e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28731 | 0.28731 | 0.28731 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.07 Other | | 0.03559 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000618 -11.866119 -11.866119 -3.7518455 0.56264709 -2.4534152 -9.3647686 -11.866119 0 1000700 -11.866119 -11.866119 -0.029111654 -0.027401213 -0.017301235 -0.042632513 -11.866119 0 1000800 -11.866119 -11.866119 0.0022491374 0.0043032548 0.003944284 -0.0015001267 -11.866119 0 1000900 -11.866119 -11.866119 2.0860347e-05 -3.1851363e-06 -1.5721722e-05 8.1487898e-05 -11.866119 0 1000973 -11.866119 -11.866119 -8.8526052e-09 2.4509132e-08 -7.0718856e-08 1.9651909e-08 -11.866119 0 Loop time of 1.0931 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8661185588 -11.8661193543 -11.8661193543 Force two-norm initial, final = 0.00455874 1.17819e-09 Force max component initial, final = 0.00421769 2.79092e-10 Final line search alpha, max atom move = 0.5 1.39546e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91324 | 0.91324 | 0.91324 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 2.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.03 Other | | 0.1496 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1000973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000973 -11.867265 -11.867265 -13.238935 6.0940154 -4.5634849 -41.247335 -11.867265 0 1001000 -11.867283 -11.867283 -0.26902267 -4.6074979 5.3959248 -1.5954949 -11.867283 0 1001100 -11.867285 -11.867285 0.49117135 -0.32827676 0.59762067 1.2041701 -11.867285 0 1001200 -11.867285 -11.867285 0.027879223 -0.013267019 -0.074274154 0.17117884 -11.867285 0 1001300 -11.867285 -11.867285 0.0031864465 0.028912374 -0.059138881 0.039785846 -11.867285 0 1001400 -11.867285 -11.867285 -0.00021442207 0.00014646248 -0.0012060666 0.00041633789 -11.867285 0 1001500 -11.867285 -11.867285 3.3872514e-05 4.6282263e-05 2.0722293e-05 3.4612985e-05 -11.867285 0 1001600 -11.867285 -11.867285 -9.6901429e-07 -8.0758912e-07 8.7512252e-07 -2.9745763e-06 -11.867285 0 1001700 -11.867285 -11.867285 1.2361116e-09 2.1811578e-08 4.7762329e-10 -1.8580867e-08 -11.867285 0 1001799 -11.867285 -11.867285 7.5716851e-09 2.8413092e-09 1.8262855e-09 1.8047461e-08 -11.867285 0 Loop time of 1.48621 on 1 procs for 826 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8672645848 -11.8672847774 -11.8672847774 Force two-norm initial, final = 0.0201189 9.21799e-12 Force max component initial, final = 0.0185765 8.12805e-12 Final line search alpha, max atom move = 1 8.12805e-12 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2794 | 1.2794 | 1.2794 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049077 | 0.049077 | 0.049077 | 0.0 | 3.30 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1566 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001799 -11.869334 -11.869334 -24.737559 9.6949965 -8.0699147 -75.837759 -11.869334 0 1001800 -11.869338 -11.869338 13.469841 20.199975 14.529988 5.6795599 -11.869338 0 1001900 -11.869401 -11.869401 0.20931556 -0.87396056 -0.16211611 1.6640234 -11.869401 0 1002000 -11.869401 -11.869401 0.10293067 -0.041673836 0.67865255 -0.32818671 -11.869401 0 1002100 -11.869401 -11.869401 0.036481811 0.012314497 0.17117371 -0.074042778 -11.869401 0 1002200 -11.869401 -11.869401 -0.031016524 -0.01282162 -0.050960512 -0.029267439 -11.869401 0 1002300 -11.869401 -11.869401 -0.0019660989 -0.00461246 -0.0038371058 0.002551269 -11.869401 0 1002400 -11.869401 -11.869401 0.00013125716 -0.0015422991 0.0011128405 0.00082323012 -11.869401 0 1002500 -11.869401 -11.869401 0.00027551423 9.7846604e-05 0.00044559999 0.00028309611 -11.869401 0 1002509 -11.869401 -11.869401 -1.2903942e-07 2.3804013e-05 -2.3170446e-05 -1.0206858e-06 -11.869401 0 Loop time of 1.54942 on 1 procs for 710 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.869333902 -11.8694009535 -11.8694009535 Force two-norm initial, final = 0.0367949 2.57625e-08 Force max component initial, final = 0.0341521 1.07178e-08 Final line search alpha, max atom move = 0.5 5.35889e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2873 | 1.2873 | 1.2873 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06666 | 0.06666 | 0.06666 | 0.0 | 4.30 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.1945 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002509 -11.872329 -11.872329 -34.336096 12.963186 -11.217194 -104.75428 -11.872329 0 1002600 -11.872465 -11.872465 -0.29978372 -0.29756011 -0.21728146 -0.3845096 -11.872465 0 1002700 -11.872465 -11.872465 0.020919932 0.031700605 0.0053302663 0.025728925 -11.872465 0 1002800 -11.872465 -11.872465 -0.0023918007 -0.0041088605 -0.0028137076 -0.00025283389 -11.872465 0 1002865 -11.872465 -11.872465 2.786434e-07 4.3376649e-06 -8.2899131e-07 -2.6727434e-06 -11.872465 0 Loop time of 0.542765 on 1 procs for 356 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 = -11.8723289262 -11.8724650789 -11.8724650789 Force two-norm initial, final = 0.0509864 8.55838e-08 Force max component initial, final = 0.0471667 1.72454e-08 Final line search alpha, max atom move = 0.5 8.62268e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45798 | 0.45798 | 0.45798 | 0.0 | 84.38 Neigh | 0.0041471 | 0.0041471 | 0.0041471 | 0.0 | 0.76 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 3.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.06 Other | | 0.0593 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 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 : 1002865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002865 -11.876238 -11.876238 -44.409099 15.130751 -14.717224 -133.64082 -11.876238 0 1002900 -11.876451 -11.876451 -3.8459961 -9.6135466 -0.48781983 -1.436622 -11.876451 0 1003000 -11.876464 -11.876464 0.029315691 -1.8707654 -0.35599105 2.3147035 -11.876464 0 1003100 -11.876465 -11.876465 0.24540521 -0.046436273 0.89955505 -0.11690315 -11.876465 0 1003200 -11.876465 -11.876465 0.14970105 0.29432747 0.14823194 0.0065437593 -11.876465 0 1003300 -11.876465 -11.876465 0.0039824923 0.023420736 0.0087959184 -0.020269177 -11.876465 0 1003400 -11.876465 -11.876465 -0.00080343916 -0.00036839192 -0.001368916 -0.00067300955 -11.876465 0 1003500 -11.876465 -11.876465 6.5797756e-05 7.1654026e-05 6.6072072e-05 5.966717e-05 -11.876465 0 1003600 -11.876465 -11.876465 6.9874883e-07 8.776962e-07 5.9898718e-07 6.1956311e-07 -11.876465 0 1003685 -11.876465 -11.876465 -5.8156254e-09 -5.9059423e-08 7.8539541e-08 -3.6926994e-08 -11.876465 0 Loop time of 1.36653 on 1 procs for 820 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 = -11.8762378538 -11.8764648813 -11.8764648813 Force two-norm initial, final = 0.0650349 4.82952e-11 Force max component initial, final = 0.06016 3.53465e-11 Final line search alpha, max atom move = 1 3.53465e-11 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048845 | 0.048845 | 0.048845 | 0.0 | 3.57 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.1563 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1003685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003685 -11.881021 -11.881021 -51.804015 19.74301 -16.932091 -158.22296 -11.881021 0 1003700 -11.881306 -11.881306 -3.0540847 -12.340859 5.394236 -2.2156309 -11.881306 0 1003800 -11.881348 -11.881348 0.13101535 -0.4440446 0.014809511 0.82228113 -11.881348 0 1003900 -11.881348 -11.881348 0.22907452 -0.14791061 0.3474889 0.48764528 -11.881348 0 1004000 -11.881348 -11.881348 0.023607578 0.028781015 0.17637229 -0.13433057 -11.881348 0 1004100 -11.881348 -11.881348 0.036046808 0.026252555 0.03391008 0.047977789 -11.881348 0 1004200 -11.881348 -11.881348 0.00014963799 0.00020452886 0.00031767687 -7.3291772e-05 -11.881348 0 1004300 -11.881348 -11.881348 -5.4533303e-05 6.5490545e-05 -7.6961955e-05 -0.0001521285 -11.881348 0 1004400 -11.881348 -11.881348 1.1473064e-06 6.5937129e-07 2.1760879e-06 6.0645984e-07 -11.881348 0 1004423 -11.881348 -11.881348 2.794897e-08 1.9346306e-07 -4.8724225e-08 -6.0891927e-08 -11.881348 0 Loop time of 1.27189 on 1 procs for 738 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8810209903 -11.8813479256 -11.8813479256 Force two-norm initial, final = 0.0771587 1.41824e-10 Force max component initial, final = 0.0712057 8.70306e-11 Final line search alpha, max atom move = 1 8.70306e-11 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 82.89 Neigh | 0.010948 | 0.010948 | 0.010948 | 0.0 | 0.86 Comm | 0.057367 | 0.057367 | 0.057367 | 0.0 | 4.51 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1483 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 6 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 : 1004423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004423 -11.886557 -11.886557 -59.181615 21.580813 -20.227443 -178.89821 -11.886557 0 1004500 -11.886977 -11.886977 -1.2867088 -2.2171017 7.3610417 -9.0040663 -11.886977 0 1004600 -11.886981 -11.886981 -1.0033555 0.2325955 -1.8615095 -1.3811524 -11.886981 0 1004700 -11.886981 -11.886981 0.026838852 0.11329856 0.1300075 -0.1627895 -11.886981 0 1004800 -11.886982 -11.886982 -0.0011781937 -0.02530852 0.043402812 -0.021628872 -11.886982 0 1004900 -11.886982 -11.886982 0.00014144735 -0.00048927047 0.00049266085 0.00042095167 -11.886982 0 1005000 -11.886982 -11.886982 -1.1064368e-06 -1.2973194e-06 -9.1647616e-07 -1.1055149e-06 -11.886982 0 1005023 -11.886982 -11.886982 5.8908795e-07 -1.050835e-06 1.6597378e-06 1.1583611e-06 -11.886982 0 Loop time of 0.960514 on 1 procs for 600 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 = -11.8865565987 -11.8869815052 -11.8869815052 Force two-norm initial, final = 0.087281 1.04353e-09 Force max component initial, final = 0.0804838 7.46452e-10 Final line search alpha, max atom move = 1 7.46452e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78946 | 0.78946 | 0.78946 | 0.0 | 82.19 Neigh | 0.0031118 | 0.0031118 | 0.0031118 | 0.0 | 0.32 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 3.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.1313 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 1005023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005023 -11.892609 -11.892609 -64.741888 21.912269 -23.893995 -192.24394 -11.892609 0 1005100 -11.893098 -11.893098 6.0605661 5.7590286 5.2875212 7.1351486 -11.893098 0 1005200 -11.893101 -11.893101 0.014867615 -0.0066557687 0.087758446 -0.036499832 -11.893101 0 1005300 -11.893101 -11.893101 0.00016008159 0.00045339562 -0.00061351809 0.00064036724 -11.893101 0 1005379 -11.893101 -11.893101 1.6056972e-07 2.2614201e-07 -1.2326612e-08 2.6789377e-07 -11.893101 0 Loop time of 0.731743 on 1 procs for 356 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8926090502 -11.8931014654 -11.8931014654 Force two-norm initial, final = 0.0937928 7.58372e-09 Force max component initial, final = 0.0864556 1.64277e-09 Final line search alpha, max atom move = 0.5 8.21383e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61858 | 0.61858 | 0.61858 | 0.0 | 84.54 Neigh | 0.0072629 | 0.0072629 | 0.0072629 | 0.0 | 0.99 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.05 Other | | 0.08325 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 7 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 : 1005379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005379 -11.898729 -11.898729 -62.911872 23.109461 -24.887345 -186.95773 -11.898729 0 1005400 -11.899159 -11.899159 -7.4433234 3.483754 -23.457896 -2.3558284 -11.899159 0 1005500 -11.899209 -11.899209 -0.98721179 -1.3313477 -0.8057305 -0.82455715 -11.899209 0 1005600 -11.899209 -11.899209 -0.0095132788 0.022326489 -0.021011205 -0.029855121 -11.899209 0 1005700 -11.899209 -11.899209 -0.00026596363 -0.0010195413 0.00072046249 -0.00049881208 -11.899209 0 1005800 -11.899209 -11.899209 -2.7685361e-05 -1.8639431e-05 -4.3223574e-05 -2.1193078e-05 -11.899209 0 1005900 -11.899209 -11.899209 2.8221841e-07 4.194612e-07 1.3820475e-07 2.8898927e-07 -11.899209 0 1005947 -11.899209 -11.899209 8.7944509e-09 -2.8471634e-08 2.2825255e-08 3.2029732e-08 -11.899209 0 Loop time of 0.872894 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8987294276 -11.899209136 -11.899209136 Force two-norm initial, final = 0.0916008 2.84128e-11 Force max component initial, final = 0.0840451 1.43996e-11 Final line search alpha, max atom move = 1 1.43996e-11 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73245 | 0.73245 | 0.73245 | 0.0 | 83.91 Neigh | 0.0070069 | 0.0070069 | 0.0070069 | 0.0 | 0.80 Comm | 0.034123 | 0.034123 | 0.034123 | 0.0 | 3.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.07 Other | | 0.09855 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 7 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 : 1005947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005947 -11.904159 -11.904159 -56.192224 21.119613 -25.380157 -164.31613 -11.904159 0 1006000 -11.904517 -11.904517 -4.8232243 -12.485676 -4.8710938 2.8870973 -11.904517 0 1006100 -11.904525 -11.904525 -0.051648503 -0.14331658 0.19849896 -0.21012789 -11.904525 0 1006200 -11.904525 -11.904525 0.0017192731 -0.0028690654 -0.00028702438 0.0083139091 -11.904525 0 1006300 -11.904525 -11.904525 -4.7114059e-06 -0.00014739707 0.00014377822 -1.051536e-05 -11.904525 0 1006328 -11.904525 -11.904525 -0.00022114441 -0.00042349993 -3.6562621e-05 -0.00020337068 -11.904525 0 Loop time of 0.557257 on 1 procs for 381 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 = -11.9041594419 -11.9045249515 -11.9045249515 Force two-norm initial, final = 0.0807074 2.1371e-07 Force max component initial, final = 0.0738392 1.90218e-07 Final line search alpha, max atom move = 1 1.90218e-07 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47445 | 0.47445 | 0.47445 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 3.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.06 Other | | 0.06113 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006328 -11.907879 -11.907879 -37.006316 19.515408 -22.024175 -108.51018 -11.907879 0 1006400 -11.908038 -11.908038 0.16941674 1.4216595 0.053239236 -0.9666485 -11.908038 0 1006500 -11.90804 -11.90804 0.0062482472 -0.019629976 0.031885062 0.0064896558 -11.90804 0 1006600 -11.90804 -11.90804 -0.00050692452 -0.00080597075 0.00036473057 -0.0010795334 -11.90804 0 1006700 -11.90804 -11.90804 7.6291224e-05 8.7129847e-05 3.3588716e-05 0.00010815511 -11.90804 0 1006800 -11.90804 -11.90804 6.1483033e-06 8.9202268e-06 5.4601504e-06 4.0645329e-06 -11.90804 0 1006900 -11.90804 -11.90804 9.8446323e-09 1.0327367e-08 1.3762399e-08 5.4441309e-09 -11.90804 0 1006931 -11.90804 -11.90804 -1.4805542e-08 -3.2358819e-08 2.684683e-08 -3.8904637e-08 -11.90804 0 Loop time of 0.928778 on 1 procs for 603 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 = -11.9078790135 -11.908040495 -11.908040495 Force two-norm initial, final = 0.0541758 2.58296e-11 Force max component initial, final = 0.0487459 1.7478e-11 Final line search alpha, max atom move = 1 1.7478e-11 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79105 | 0.79105 | 0.79105 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 3.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.1017 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006931 -11.908809 -11.908809 -7.4500776 16.495145 -14.347227 -24.498151 -11.908809 0 1007000 -11.908818 -11.908818 0.19274797 1.1841716 0.063316591 -0.66924424 -11.908818 0 1007100 -11.908818 -11.908818 0.16992341 0.22313914 0.046111585 0.24051952 -11.908818 0 1007200 -11.908818 -11.908818 -0.015925866 0.0039751185 -0.064644175 0.012891458 -11.908818 0 1007300 -11.908818 -11.908818 -2.126554e-05 -7.1489034e-06 -4.5349242e-06 -5.2112793e-05 -11.908818 0 1007400 -11.908818 -11.908818 -6.0006584e-05 -8.6383042e-05 -9.682303e-05 3.1863187e-06 -11.908818 0 1007500 -11.908818 -11.908818 -1.2342716e-07 3.3058638e-07 -8.9449283e-07 1.9362498e-07 -11.908818 0 1007600 -11.908818 -11.908818 6.0106778e-09 3.684913e-10 1.1611015e-08 6.0525273e-09 -11.908818 0 1007646 -11.908818 -11.908818 -2.0795834e-09 -1.0878052e-08 1.5432424e-08 -1.0793122e-08 -11.908818 0 Loop time of 1.39239 on 1 procs for 715 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 = -11.908809404 -11.9088182433 -11.9088182433 Force two-norm initial, final = 0.0154501 9.8127e-12 Force max component initial, final = 0.011003 6.9314e-12 Final line search alpha, max atom move = 1 6.9314e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054669 | 0.054669 | 0.054669 | 0.0 | 3.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.141 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1007646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007646 -11.906424 -11.906424 26.34327 9.5908129 -5.5805669 75.019565 -11.906424 0 1007700 -11.906492 -11.906492 5.9311853 9.6453381 2.8529562 5.2952615 -11.906492 0 1007800 -11.906494 -11.906494 -0.16635821 -0.13033205 -0.049950989 -0.31879159 -11.906494 0 1007900 -11.906494 -11.906494 0.058739074 -0.060363184 0.054794939 0.18178546 -11.906494 0 1008000 -11.906494 -11.906494 9.7416611e-06 -4.0985356e-05 2.4224907e-05 4.5985433e-05 -11.906494 0 1008100 -11.906494 -11.906494 0.0001184918 0.00010065382 0.00014496598 0.00010985559 -11.906494 0 1008200 -11.906494 -11.906494 -4.5558029e-07 -7.1131264e-06 -4.116643e-06 9.8630285e-06 -11.906494 0 1008300 -11.906494 -11.906494 -1.6301797e-07 -8.9539375e-08 -1.5486201e-07 -2.4465252e-07 -11.906494 0 1008390 -11.906494 -11.906494 -9.1818425e-09 -2.1943136e-08 -1.3382736e-08 7.7803439e-09 -11.906494 0 Loop time of 1.25243 on 1 procs for 744 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9064236171 -11.9064938607 -11.9064938607 Force two-norm initial, final = 0.036684 1.21861e-11 Force max component initial, final = 0.0336928 9.85658e-12 Final line search alpha, max atom move = 1 9.85658e-12 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 3.44 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1382 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008390 -11.90119 -11.90119 58.526723 2.8032955 3.7063239 169.07055 -11.90119 0 1008400 -11.901462 -11.901462 -11.62638 -5.5088303 -16.296421 -13.073888 -11.901462 0 1008500 -11.901527 -11.901527 2.0513757 0.78378274 3.9774419 1.3929025 -11.901527 0 1008600 -11.901528 -11.901528 0.11894232 -0.085848515 0.55068901 -0.10801352 -11.901528 0 1008700 -11.901528 -11.901528 0.10840975 0.079622127 0.20985747 0.035749661 -11.901528 0 1008794 -11.901528 -11.901528 2.2222789e-05 -0.00034121632 -0.00028968019 0.00069756487 -11.901528 0 Loop time of 0.654599 on 1 procs for 404 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9011903393 -11.9015281435 -11.9015281435 Force two-norm initial, final = 0.0818912 9.8403e-07 Force max component initial, final = 0.075943 3.13312e-07 Final line search alpha, max atom move = 0.5 1.56656e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56129 | 0.56129 | 0.56129 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.63 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.07 Other | | 0.06898 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008794 -11.894296 -11.894296 79.44807 -7.4128771 10.275072 235.48202 -11.894296 0 1008800 -11.894725 -11.894725 -9.1217733 -12.154864 0.47813717 -15.688593 -11.894725 0 1008900 -11.894917 -11.894917 0.18796152 0.75598944 2.6194421 -2.811547 -11.894917 0 1009000 -11.894917 -11.894917 -0.37463389 -0.21691823 -0.4809903 -0.42599314 -11.894917 0 1009100 -11.894917 -11.894917 0.00064153853 -0.07323484 0.0099842691 0.065175186 -11.894917 0 1009200 -11.894917 -11.894917 -0.12943391 -0.12619749 -0.15109341 -0.11101084 -11.894917 0 1009300 -11.894917 -11.894917 0.010940315 -0.014216153 0.035751828 0.011285269 -11.894917 0 1009400 -11.894917 -11.894917 0.00021509225 -0.00068484275 0.0010265621 0.00030355742 -11.894917 0 1009484 -11.894917 -11.894917 0.00034073126 -0.00014356765 0.00080587228 0.00035988914 -11.894917 0 Loop time of 1.13288 on 1 procs for 690 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8942955787 -11.8949174434 -11.8949174434 Force two-norm initial, final = 0.114015 4.22995e-07 Force max component initial, final = 0.105805 3.62212e-07 Final line search alpha, max atom move = 1 3.62212e-07 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94989 | 0.94989 | 0.94989 | 0.0 | 83.85 Neigh | 0.026942 | 0.026942 | 0.026942 | 0.0 | 2.38 Comm | 0.040178 | 0.040178 | 0.040178 | 0.0 | 3.55 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.115 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 7 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 : 1009484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009484 -11.886898 -11.886898 89.772284 -11.27909 13.948512 266.64743 -11.886898 0 1009500 -11.88756 -11.88756 11.462248 7.0566586 22.991559 4.3385272 -11.88756 0 1009600 -11.88767 -11.88767 0.21117858 -0.11949927 0.26756724 0.48546777 -11.88767 0 1009700 -11.88767 -11.88767 0.24525234 0.31226192 0.26576731 0.15772779 -11.88767 0 1009800 -11.88767 -11.88767 0.072447512 0.19181781 0.018978253 0.0065464729 -11.88767 0 1009900 -11.88767 -11.88767 0.015941788 0.027791484 0.0083140763 0.011719805 -11.88767 0 1010000 -11.88767 -11.88767 -5.2880705e-05 0.0022237451 -0.0010191147 -0.0013632725 -11.88767 0 1010100 -11.88767 -11.88767 -0.0019627879 -0.00030568353 -0.0031772721 -0.0024054082 -11.88767 0 1010190 -11.88767 -11.88767 3.5248514e-07 -0.0001054538 6.9210174e-05 3.7301083e-05 -11.88767 0 Loop time of 1.72533 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8868975564 -11.8876701597 -11.8876701597 Force two-norm initial, final = 0.129059 2.45384e-07 Force max component initial, final = 0.119855 5.22991e-08 Final line search alpha, max atom move = 0.5 2.61495e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4505 | 1.4505 | 1.4505 | 0.0 | 84.07 Neigh | 0.0040319 | 0.0040319 | 0.0040319 | 0.0 | 0.23 Comm | 0.070502 | 0.070502 | 0.070502 | 0.0 | 4.09 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.04 Other | | 0.1994 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 4 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 : 1010190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010190 -11.879765 -11.879765 88.605521 -16.797142 14.791686 267.82202 -11.879765 0 1010200 -11.880386 -11.880386 15.367921 25.997648 7.1452408 12.960873 -11.880386 0 1010300 -11.880532 -11.880532 -0.32805045 -0.73133943 -0.18487815 -0.067933783 -11.880532 0 1010400 -11.880532 -11.880532 -0.22747509 -0.2950989 0.053599356 -0.44092574 -11.880532 0 1010500 -11.880532 -11.880532 -0.35814936 -0.66203173 -0.39944403 -0.012972326 -11.880532 0 1010600 -11.880533 -11.880533 -0.064654851 -0.11097531 0.23848686 -0.32147611 -11.880533 0 1010700 -11.880533 -11.880533 -0.005342959 0.0063420007 -0.029586738 0.0072158601 -11.880533 0 1010800 -11.880533 -11.880533 -0.0033257761 0.0049565411 -0.0074998873 -0.007433982 -11.880533 0 1010896 -11.880533 -11.880533 2.8142065e-07 1.1180001e-05 -1.7601226e-05 7.2654878e-06 -11.880533 0 Loop time of 1.57606 on 1 procs for 706 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8797646614 -11.8805325381 -11.8805325381 Force two-norm initial, final = 0.129662 1.97296e-07 Force max component initial, final = 0.120439 5.8347e-08 Final line search alpha, max atom move = 0.5 2.91735e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 83.33 Neigh | 0.019082 | 0.019082 | 0.019082 | 0.0 | 1.21 Comm | 0.072026 | 0.072026 | 0.072026 | 0.0 | 4.57 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.1708 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 6 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 : 1010896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010896 -11.883729 -11.883729 -36.362965 -7.8931266 8.8432794 -110.03905 -11.883729 0 1010900 -11.883827 -11.883827 44.259287 71.018925 41.255259 20.503677 -11.883827 0 1011000 -11.883882 -11.883882 -4.1269357 -2.7212548 -5.3298183 -4.3297339 -11.883882 0 1011100 -11.883884 -11.883884 -0.21298296 -0.10090278 -0.11879252 -0.41925358 -11.883884 0 1011200 -11.883884 -11.883884 -0.357896 -0.22075782 -0.29450329 -0.55842689 -11.883884 0 1011300 -11.883884 -11.883884 -0.0016265424 -0.004994084 0.010578421 -0.010463964 -11.883884 0 1011400 -11.883884 -11.883884 -0.0035742365 0.0013143383 -0.0073120414 -0.0047250065 -11.883884 0 1011500 -11.883884 -11.883884 -0.0035564301 -0.001311401 -0.0057443101 -0.0036135791 -11.883884 0 1011600 -11.883884 -11.883884 0.00045068582 -0.0008675182 -0.010641451 0.012861027 -11.883884 0 1011602 -11.883884 -11.883884 -6.1328226e-06 -5.4982409e-06 0.00014996436 -0.00016286459 -11.883884 0 Loop time of 1.19309 on 1 procs for 706 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8837291319 -11.8838836423 -11.8838836423 Force two-norm initial, final = 0.0533284 1.01685e-06 Force max component initial, final = 0.0495074 3.02863e-07 Final line search alpha, max atom move = 0.5 1.51431e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 3.52 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.1227 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 1011602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011602 -11.876754 -11.876754 80.844462 -21.183072 18.158459 245.558 -11.876754 0 1011700 -11.877398 -11.877398 -2.1119407 0.23802963 -5.1913813 -1.3824703 -11.877398 0 1011800 -11.877399 -11.877399 -0.2428425 -2.0081875 0.55092858 0.72873135 -11.877399 0 1011900 -11.877399 -11.877399 0.038748727 0.017151279 0.17394594 -0.074851038 -11.877399 0 1012000 -11.877399 -11.877399 0.27530046 0.31791465 0.26757478 0.24041196 -11.877399 0 1012100 -11.877399 -11.877399 -0.030610969 -0.034071659 -0.033630757 -0.02413049 -11.877399 0 1012196 -11.877399 -11.877399 0.0025046087 0.0038553024 0.0036537485 4.7752672e-06 -11.877399 0 Loop time of 0.94101 on 1 procs for 594 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8767537967 -11.8773989825 -11.8773989825 Force two-norm initial, final = 0.119043 2.49367e-06 Force max component initial, final = 0.110454 1.73508e-06 Final line search alpha, max atom move = 1 1.73508e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80277 | 0.80277 | 0.80277 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 3.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.07 Other | | 0.1027 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012196 -11.871142 -11.871142 71.038604 -21.165984 15.624817 218.65698 -11.871142 0 1012200 -11.871408 -11.871408 -237.74918 -309.61189 -310.45564 -93.18003 -11.871408 0 1012300 -11.871655 -11.871655 0.22077827 0.9390022 -0.09835262 -0.17831479 -11.871655 0 1012400 -11.871656 -11.871656 -0.22932085 -0.18012451 -0.53481382 0.026975772 -11.871656 0 1012500 -11.871656 -11.871656 -0.023779285 0.14069388 0.087980247 -0.30001198 -11.871656 0 1012600 -11.871656 -11.871656 -0.032285259 0.03447469 -0.077372683 -0.053957784 -11.871656 0 1012700 -11.871656 -11.871656 0.015039147 0.035721422 -0.034714941 0.04411096 -11.871656 0 1012800 -11.871656 -11.871656 0.0041542308 -0.0038386638 0.014244313 0.0020570432 -11.871656 0 1012900 -11.871656 -11.871656 0.00014300871 -0.0023250621 0.0053691907 -0.0026151025 -11.871656 0 1013000 -11.871656 -11.871656 2.7851822e-05 -9.4814871e-05 -8.2098394e-05 0.00026046873 -11.871656 0 1013100 -11.871656 -11.871656 2.8583251e-06 2.8435557e-05 -4.0791316e-05 2.0930735e-05 -11.871656 0 1013200 -11.871656 -11.871656 -1.0185978e-07 -4.5268444e-07 -1.1066285e-06 1.2537336e-06 -11.871656 0 1013300 -11.871656 -11.871656 7.7395731e-08 1.0637037e-07 2.4815881e-08 1.0100095e-07 -11.871656 0 1013400 -11.871656 -11.871656 2.4443343e-08 -7.7141857e-09 2.0717114e-08 6.0327099e-08 -11.871656 0 1013484 -11.871656 -11.871656 1.6632628e-09 1.8505951e-09 4.3931439e-09 -1.2539506e-09 -11.871656 0 Loop time of 2.13906 on 1 procs for 1288 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 = -11.8711423764 -11.8716562981 -11.8716562981 Force two-norm initial, final = 0.106062 2.37081e-12 Force max component initial, final = 0.0983971 1.97764e-12 Final line search alpha, max atom move = 1 1.97764e-12 Iterations, force evaluations = 1288 2573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 85.44 Neigh | 0.0072558 | 0.0072558 | 0.0072558 | 0.0 | 0.34 Comm | 0.077008 | 0.077008 | 0.077008 | 0.0 | 3.60 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.06 Other | | 0.2255 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 7 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 : 1013484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013484 -11.866414 -11.866414 61.185731 -17.700695 13.38376 187.87413 -11.866414 0 1013500 -11.866738 -11.866738 12.087352 7.0580105 16.956513 12.247532 -11.866738 0 1013600 -11.866793 -11.866793 0.13964875 0.15647227 0.14335966 0.11911433 -11.866793 0 1013700 -11.866793 -11.866793 0.015817062 0.036285404 0.085548734 -0.074382952 -11.866793 0 1013800 -11.866793 -11.866793 -0.0043594748 0.0011678228 -0.0034697054 -0.010776542 -11.866793 0 1013854 -11.866793 -11.866793 -0.00028318494 -0.00039853939 -0.00031085667 -0.00014015877 -11.866793 0 Loop time of 0.531336 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8664143025 -11.8667926928 -11.8667926928 Force two-norm initial, final = 0.0909709 4.96423e-07 Force max component initial, final = 0.0845783 1.7949e-07 Final line search alpha, max atom move = 0.5 8.97449e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45252 | 0.45252 | 0.45252 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.06 Other | | 0.05798 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013854 -11.862608 -11.862608 49.430546 -15.596632 10.574382 153.31389 -11.862608 0 1013900 -11.862854 -11.862854 -0.43262251 -1.8613403 -1.6217104 2.1851833 -11.862854 0 1014000 -11.86286 -11.86286 -0.055979397 -0.48781486 0.14196799 0.17790868 -11.86286 0 1014100 -11.86286 -11.86286 -0.0031898511 -0.00086610304 -0.0010269753 -0.0076764749 -11.86286 0 1014200 -11.86286 -11.86286 -0.00031240144 -0.00019968076 -0.00033236606 -0.00040515752 -11.86286 0 1014300 -11.86286 -11.86286 1.3398882e-05 2.8434489e-05 3.123993e-05 -1.9477773e-05 -11.86286 0 1014400 -11.86286 -11.86286 3.1785094e-05 2.4404469e-05 2.9940862e-05 4.1009951e-05 -11.86286 0 1014401 -11.86286 -11.86286 -2.4905045e-06 -2.3976175e-06 8.076815e-07 -5.8815775e-06 -11.86286 0 Loop time of 0.827978 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8626082258 -11.86286017 -11.86286017 Force two-norm initial, final = 0.0741729 8.2825e-09 Force max component initial, final = 0.0690444 2.64873e-09 Final line search alpha, max atom move = 1 2.64873e-09 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70284 | 0.70284 | 0.70284 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 3.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.09239 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1014401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014401 -11.859719 -11.859719 36.905455 -12.841226 7.7160446 115.84155 -11.859719 0 1014500 -11.859866 -11.859866 -0.11799745 0.35629356 -0.61992515 -0.090360753 -11.859866 0 1014600 -11.859866 -11.859866 0.091404324 0.15208608 0.056586001 0.065540894 -11.859866 0 1014700 -11.859866 -11.859866 -0.014222466 0.019737959 0.013336693 -0.07574205 -11.859866 0 1014800 -11.859866 -11.859866 0.0028940404 -0.019981126 -0.0095868671 0.038250115 -11.859866 0 1014900 -11.859866 -11.859866 -0.00012370171 0.0057675475 0.01805369 -0.024192343 -11.859866 0 1015000 -11.859866 -11.859866 -6.2238526e-05 -0.00075429317 -0.0035811819 0.0041487595 -11.859866 0 1015100 -11.859866 -11.859866 2.192344e-06 9.5106954e-05 7.8686091e-05 -0.00016721601 -11.859866 0 1015107 -11.859866 -11.859866 -1.2546729e-07 -1.8144842e-06 2.0801298e-06 -6.4204744e-07 -11.859866 0 Loop time of 1.24189 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8597189301 -11.8598659238 -11.8598659238 Force two-norm initial, final = 0.0560907 3.23105e-08 Force max component initial, final = 0.0521843 5.77042e-09 Final line search alpha, max atom move = 0.5 2.88521e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048558 | 0.048558 | 0.048558 | 0.0 | 3.91 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.1682 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015107 -11.857729 -11.857729 24.794916 -10.23805 5.2784064 79.344392 -11.857729 0 1015200 -11.857798 -11.857798 0.87925822 -0.28704129 1.8349531 1.0898629 -11.857798 0 1015300 -11.857799 -11.857799 0.12323118 0.60889346 0.031915991 -0.27111592 -11.857799 0 1015400 -11.857799 -11.857799 0.045201038 -0.3612201 0.49245764 0.0043655755 -11.857799 0 1015500 -11.857799 -11.857799 0.00069375154 0.022593499 0.0072558433 -0.027768088 -11.857799 0 1015600 -11.857799 -11.857799 0.00058754068 0.0013271717 7.6875834e-05 0.00035857451 -11.857799 0 1015700 -11.857799 -11.857799 4.680433e-06 4.670958e-05 -1.1842312e-05 -2.0825968e-05 -11.857799 0 1015800 -11.857799 -11.857799 6.5985956e-07 1.110804e-05 -3.449331e-05 2.5364849e-05 -11.857799 0 1015891 -11.857799 -11.857799 1.254206e-06 -1.3653e-06 5.4265909e-06 -2.9867294e-07 -11.857799 0 Loop time of 1.83482 on 1 procs for 784 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8577288764 -11.8577991269 -11.8577991269 Force two-norm initial, final = 0.0384861 2.54054e-09 Force max component initial, final = 0.0357511 2.44547e-09 Final line search alpha, max atom move = 1 2.44547e-09 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065595 | 0.065595 | 0.065595 | 0.0 | 3.58 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.2614 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1015891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015891 -11.856628 -11.856628 14.899449 -3.6320402 3.3216831 45.008703 -11.856628 0 1015900 -11.856646 -11.856646 -0.3722323 9.531109 -5.7806941 -4.8671117 -11.856646 0 1016000 -11.85665 -11.85665 -0.12654529 -0.19630977 -0.062202383 -0.12112372 -11.85665 0 1016100 -11.85665 -11.85665 -0.011656551 0.00011851535 0.0012404771 -0.036328646 -11.85665 0 1016200 -11.85665 -11.85665 -0.00063036249 8.2645411e-05 -0.0019370708 -3.6662115e-05 -11.85665 0 1016300 -11.85665 -11.85665 1.6606542e-05 1.8471976e-05 1.5199642e-05 1.6148007e-05 -11.85665 0 1016400 -11.85665 -11.85665 2.6314471e-07 3.1391989e-07 4.8343818e-08 4.2717042e-07 -11.85665 0 1016500 -11.85665 -11.85665 2.0684823e-07 3.5749511e-07 9.4405968e-07 -6.8101009e-07 -11.85665 0 1016600 -11.85665 -11.85665 2.8647708e-10 6.2619761e-09 6.0418471e-09 -1.1444392e-08 -11.85665 0 Loop time of 1.5117 on 1 procs for 709 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8566280972 -11.8566504327 -11.8566504327 Force two-norm initial, final = 0.0216922 1.32032e-11 Force max component initial, final = 0.0202833 5.15746e-12 Final line search alpha, max atom move = 0.5 2.57873e-12 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 81.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044713 | 0.044713 | 0.044713 | 0.0 | 2.96 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.2326 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1016600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016600 -11.856403 -11.856403 2.3488742 -1.8199871 0.43086439 8.4357453 -11.856403 0 1016700 -11.856404 -11.856404 -0.04348178 -0.12775568 0.045653365 -0.048343025 -11.856404 0 1016800 -11.856404 -11.856404 0.0028697402 0.021009743 0.0088040265 -0.021204549 -11.856404 0 1016900 -11.856404 -11.856404 0.0001873191 0.00079293793 0.00011093616 -0.00034191679 -11.856404 0 1016955 -11.856404 -11.856404 -2.1946356e-06 -5.5800674e-07 -6.0029376e-06 -2.2962394e-08 -11.856404 0 Loop time of 0.585465 on 1 procs for 355 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 = -11.8564034396 -11.8564043828 -11.8564043828 Force two-norm initial, final = 0.004189 7.90071e-08 Force max component initial, final = 0.00380195 1.93227e-08 Final line search alpha, max atom move = 0.5 9.66133e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022622 | 0.022622 | 0.022622 | 0.0 | 3.86 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.06748 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016955 -11.857061 -11.857061 -6.9484219 4.1752338 -1.1548713 -23.865628 -11.857061 0 1017000 -11.857068 -11.857068 0.17213759 -0.67352349 0.24083338 0.94910287 -11.857068 0 1017100 -11.857068 -11.857068 0.01487772 0.0035425158 0.021663486 0.019427158 -11.857068 0 1017200 -11.857068 -11.857068 2.6931655e-05 0.00010077606 0.00017468335 -0.00019466444 -11.857068 0 1017300 -11.857068 -11.857068 7.2634177e-07 3.3242089e-06 -1.1656459e-06 2.0462333e-08 -11.857068 0 1017400 -11.857068 -11.857068 -1.5578106e-08 -2.9520346e-08 -1.5360821e-08 -1.8531522e-09 -11.857068 0 1017419 -11.857068 -11.857068 -1.8034256e-08 -1.1351093e-08 -1.9545111e-08 -2.3206563e-08 -11.857068 0 Loop time of 0.960507 on 1 procs for 464 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 = -11.8570610421 -11.8570678196 -11.8570678196 Force two-norm initial, final = 0.0116455 1.46466e-11 Force max component initial, final = 0.0107563 1.04593e-11 Final line search alpha, max atom move = 1 1.04593e-11 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78836 | 0.78836 | 0.78836 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058163 | 0.058163 | 0.058163 | 0.0 | 6.06 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.1133 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017419 -11.858598 -11.858598 -18.082228 6.8497381 -3.8337849 -57.262636 -11.858598 0 1017500 -11.858637 -11.858637 -0.15168088 -0.13884721 -0.1448728 -0.17132265 -11.858637 0 1017600 -11.858637 -11.858637 -0.14541887 -0.25517732 -0.049259405 -0.13181988 -11.858637 0 1017700 -11.858637 -11.858637 -0.0015803647 -0.0014450433 -0.0018501436 -0.0014459071 -11.858637 0 1017800 -11.858637 -11.858637 0.00046600166 0.00064574825 0.00058343615 0.00016882058 -11.858637 0 1017900 -11.858637 -11.858637 5.5422236e-06 6.7789023e-05 -0.00017645112 0.00012528877 -11.858637 0 1018000 -11.858637 -11.858637 -2.8428727e-06 -3.2797489e-06 -2.436966e-06 -2.8119031e-06 -11.858637 0 1018100 -11.858637 -11.858637 4.3953656e-08 1.2104174e-07 1.6995999e-07 -1.5914077e-07 -11.858637 0 1018200 -11.858637 -11.858637 -8.570418e-08 -2.1864695e-07 -7.9472466e-08 4.1006877e-08 -11.858637 0 1018298 -11.858637 -11.858637 1.8186007e-09 -3.2808484e-11 -8.7745045e-09 1.4263115e-08 -11.858637 0 Loop time of 1.56682 on 1 procs for 879 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8585977785 -11.8586367502 -11.8586367502 Force two-norm initial, final = 0.027723 9.91679e-12 Force max component initial, final = 0.0258072 6.42813e-12 Final line search alpha, max atom move = 1 6.42813e-12 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 3.63 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1828 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018298 -11.861026 -11.861026 -28.545514 9.5254759 -5.9957813 -89.166238 -11.861026 0 1018300 -11.861033 -11.861033 -21.009785 -35.001946 -29.88058 1.8531714 -11.861033 0 1018400 -11.861121 -11.861121 -3.4406128 -2.0922192 -4.6737978 -3.5558214 -11.861121 0 1018500 -11.861122 -11.861122 0.31176777 0.7130205 0.55323608 -0.33095327 -11.861122 0 1018600 -11.861122 -11.861122 -0.0031166868 -0.29201672 0.18831833 0.094348325 -11.861122 0 1018700 -11.861122 -11.861122 -0.031512399 -0.023427197 -0.027802804 -0.043307196 -11.861122 0 1018800 -11.861122 -11.861122 -0.00018750507 -0.00028728569 -0.00018256899 -9.2660532e-05 -11.861122 0 1018819 -11.861122 -11.861122 -7.7018162e-06 -6.9316099e-06 -6.2487762e-06 -9.9250625e-06 -11.861122 0 Loop time of 0.996435 on 1 procs for 521 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8610258632 -11.861122333 -11.861122333 Force two-norm initial, final = 0.0431287 1.10306e-08 Force max component initial, final = 0.0401807 4.47251e-09 Final line search alpha, max atom move = 0.5 2.23625e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85895 | 0.85895 | 0.85895 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 3.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.103 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018819 -11.864362 -11.864362 -39.175962 11.974282 -8.7060591 -120.79611 -11.864362 0 1018900 -11.864541 -11.864541 0.1983195 -0.075887354 -0.39665345 1.0674993 -11.864541 0 1019000 -11.864541 -11.864541 -0.016435453 -0.095401369 0.012460971 0.03363404 -11.864541 0 1019100 -11.864541 -11.864541 -0.00023610067 -0.00024878578 -8.9262691e-05 -0.00037025354 -11.864541 0 1019200 -11.864541 -11.864541 2.9384023e-06 1.8249538e-06 3.6259686e-07 6.6276563e-06 -11.864541 0 1019300 -11.864541 -11.864541 -3.9162211e-08 -1.1944606e-07 2.3879815e-07 -2.3683872e-07 -11.864541 0 1019400 -11.864541 -11.864541 1.0117927e-09 3.0989288e-09 -1.7840326e-09 1.7204819e-09 -11.864541 0 1019444 -11.864541 -11.864541 3.4683061e-10 -1.0059306e-10 9.1000081e-10 2.3108406e-10 -11.864541 0 Loop time of 1.27701 on 1 procs for 625 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8643623627 -11.8645413834 -11.8645413834 Force two-norm initial, final = 0.0583802 4.64489e-13 Force max component initial, final = 0.0544236 4.09897e-13 Final line search alpha, max atom move = 1 4.09897e-13 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 84.49 Neigh | 0.012283 | 0.012283 | 0.012283 | 0.0 | 0.96 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 3.21 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.1439 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 10 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 : 1019444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019444 -11.868617 -11.868617 -48.99071 13.959999 -10.676628 -150.2555 -11.868617 0 1019500 -11.868891 -11.868891 5.1571694 9.7246819 3.5093835 2.2374428 -11.868891 0 1019600 -11.868899 -11.868899 -0.91265428 -2.219811 -1.5157842 0.99763233 -11.868899 0 1019700 -11.8689 -11.8689 -0.16044971 -1.0199727 0.45347805 0.08514557 -11.8689 0 1019800 -11.8689 -11.8689 -0.033715264 -0.37069115 -0.54880367 0.81834903 -11.8689 0 1019900 -11.8689 -11.8689 -0.0079821934 0.0065868423 -0.014772268 -0.015761155 -11.8689 0 1020000 -11.8689 -11.8689 0.0005492966 0.00041375574 0.00088566564 0.00034846841 -11.8689 0 1020100 -11.8689 -11.8689 -3.14166e-06 -1.5538896e-05 -1.1074262e-05 1.7188178e-05 -11.8689 0 1020200 -11.8689 -11.8689 3.223548e-06 1.0809699e-05 1.2775023e-05 -1.3914078e-05 -11.8689 0 1020220 -11.8689 -11.8689 1.6506607e-06 1.1276884e-06 2.001179e-06 1.8231147e-06 -11.8689 0 Loop time of 1.73589 on 1 procs for 776 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 = -11.868616966 -11.8689001291 -11.8689001291 Force two-norm initial, final = 0.0726073 1.97452e-09 Force max component initial, final = 0.0676787 9.01115e-10 Final line search alpha, max atom move = 1 9.01115e-10 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 83.40 Neigh | 0.012063 | 0.012063 | 0.012063 | 0.0 | 0.69 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 2.90 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.05 Other | | 0.2246 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 8 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 : 1020220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020220 -11.873778 -11.873778 -57.069899 16.302854 -12.19038 -175.32217 -11.873778 0 1020300 -11.874172 -11.874172 1.7230328 0.56920215 1.9545925 2.6453039 -11.874172 0 1020400 -11.874175 -11.874175 -0.0044040678 -0.0053572315 -0.010087804 0.002232832 -11.874175 0 1020500 -11.874175 -11.874175 -0.00024175823 -0.00034210765 -0.00021391371 -0.00016925332 -11.874175 0 1020600 -11.874175 -11.874175 8.490505e-07 1.5683342e-05 -2.941535e-05 1.6279159e-05 -11.874175 0 1020673 -11.874175 -11.874175 -4.9096753e-07 -1.3977945e-06 7.9791067e-07 -8.7301871e-07 -11.874175 0 Loop time of 0.954661 on 1 procs for 453 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8737775007 -11.8741751175 -11.8741751175 Force two-norm initial, final = 0.0848483 9.60987e-10 Force max component initial, final = 0.0789435 6.2912e-10 Final line search alpha, max atom move = 1 6.2912e-10 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78743 | 0.78743 | 0.78743 | 0.0 | 82.48 Neigh | 0.011772 | 0.011772 | 0.011772 | 0.0 | 1.23 Comm | 0.043653 | 0.043653 | 0.043653 | 0.0 | 4.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.1112 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 10 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 : 1020673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020673 -11.879758 -11.879758 -64.66993 16.979552 -13.849536 -197.13981 -11.879758 0 1020700 -11.880224 -11.880224 -23.488512 -6.7588582 -40.070347 -23.636331 -11.880224 0 1020800 -11.880272 -11.880272 2.4784045 4.6006498 0.52495128 2.3096124 -11.880272 0 1020900 -11.880272 -11.880272 -0.21522488 -0.33533768 -0.092324901 -0.21801205 -11.880272 0 1021000 -11.880272 -11.880272 0.00015923177 0.00039442001 6.6638741e-05 1.663655e-05 -11.880272 0 1021028 -11.880272 -11.880272 1.1621449e-06 -3.6734429e-05 2.6166211e-05 1.4054652e-05 -11.880272 0 Loop time of 0.552621 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8797577246 -11.8802721423 -11.8802721423 Force two-norm initial, final = 0.0954433 1.55256e-07 Force max component initial, final = 0.0887341 2.96259e-08 Final line search alpha, max atom move = 0.5 1.48129e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4553 | 0.4553 | 0.4553 | 0.0 | 82.39 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.37 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 3.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.06 Other | | 0.05687 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 17 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 : 1021028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021028 -11.88639 -11.88639 -70.027718 16.408743 -15.493866 -210.99803 -11.88639 0 1021100 -11.88699 -11.88699 0.92598665 4.2535559 -3.9411439 2.465548 -11.88699 0 1021200 -11.886994 -11.886994 -0.13400985 1.2041257 -1.8642617 0.25810643 -11.886994 0 1021300 -11.886994 -11.886994 -0.025634038 -0.030030159 -0.026161886 -0.020710068 -11.886994 0 1021384 -11.886994 -11.886994 -4.472575e-07 -4.4064342e-07 1.3786912e-06 -2.2798203e-06 -11.886994 0 Loop time of 0.581754 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8863900643 -11.8869942604 -11.8869942604 Force two-norm initial, final = 0.10225 1.93417e-07 Force max component initial, final = 0.0949316 3.37668e-08 Final line search alpha, max atom move = 0.5 1.68834e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 82.04 Neigh | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.12 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.92 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.06308 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 14 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 : 1021384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021384 -11.893308 -11.893308 -70.53032 15.170119 -14.278213 -212.48286 -11.893308 0 1021400 -11.893834 -11.893834 -28.376152 -12.028183 -15.945055 -57.155217 -11.893834 0 1021500 -11.893933 -11.893933 0.37055588 0.80768453 0.060480757 0.24350236 -11.893933 0 1021600 -11.893934 -11.893934 -0.050023816 -0.42600903 0.10363609 0.1723015 -11.893934 0 1021700 -11.893934 -11.893934 -0.01436431 -0.024695868 -0.00040840571 -0.017988656 -11.893934 0 1021800 -11.893934 -11.893934 0.029606478 0.044517025 0.027821964 0.016480444 -11.893934 0 1021891 -11.893934 -11.893934 -0.0047495957 -0.0052378918 -0.0028506595 -0.0061602358 -11.893934 0 Loop time of 0.825127 on 1 procs for 507 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.893307521 -11.8939335511 -11.8939335511 Force two-norm initial, final = 0.103034 3.9662e-06 Force max component initial, final = 0.0955568 2.77053e-06 Final line search alpha, max atom move = 1 2.77053e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 83.07 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 2.28 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 3.82 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.0887 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 14 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 : 1021891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021891 -11.899873 -11.899873 -65.729839 11.876317 -13.342863 -195.72297 -11.899873 0 1021900 -11.900246 -11.900246 -70.344436 -93.284776 -61.29911 -56.449422 -11.900246 0 1022000 -11.900406 -11.900406 -1.1648361 -0.67885318 -2.2702581 -0.54539717 -11.900406 0 1022100 -11.900408 -11.900408 -0.90672965 -1.3736758 -0.67964127 -0.66687185 -11.900408 0 1022200 -11.900408 -11.900408 0.14616845 -0.052252381 0.23370247 0.25705527 -11.900408 0 1022300 -11.900408 -11.900408 -0.0017186741 -0.00056958752 0.016341467 -0.020927901 -11.900408 0 1022400 -11.900408 -11.900408 -0.0048641139 -0.004271648 -0.0010037661 -0.0093169275 -11.900408 0 1022500 -11.900408 -11.900408 -0.0017576381 -0.0020036598 -0.002103614 -0.0011656405 -11.900408 0 1022600 -11.900408 -11.900408 -1.0012726e-06 -2.4594041e-05 -2.7826384e-05 4.9416608e-05 -11.900408 0 1022700 -11.900408 -11.900408 -9.043083e-07 7.7704097e-06 6.8440004e-06 -1.7327335e-05 -11.900408 0 1022800 -11.900408 -11.900408 2.0947111e-07 9.7299208e-08 1.3999094e-07 3.911232e-07 -11.900408 0 1022900 -11.900408 -11.900408 -4.4999439e-09 -3.2663704e-09 -4.4221014e-09 -5.8113599e-09 -11.900408 0 1022917 -11.900408 -11.900408 -2.3852096e-09 -5.8228576e-11 1.9247955e-10 -7.2898799e-09 -11.900408 0 Loop time of 1.58895 on 1 procs for 1026 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8998731726 -11.9004078843 -11.9004078843 Force two-norm initial, final = 0.0949649 3.44133e-12 Force max component initial, final = 0.087981 3.27718e-12 Final line search alpha, max atom move = 1 3.27718e-12 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 84.45 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 0.84 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 3.83 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.06 Other | | 0.1716 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 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 : 1022917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022917 -11.90513 -11.90513 -52.898411 5.359711 -9.6781954 -154.37675 -11.90513 0 1023000 -11.905452 -11.905452 -2.8021117 -0.15079976 -1.1302658 -7.1252694 -11.905452 0 1023100 -11.905455 -11.905455 0.39043413 -0.66776084 -0.17937997 2.0184432 -11.905455 0 1023200 -11.905456 -11.905456 -0.10590328 -0.25529441 -0.3143343 0.25191886 -11.905456 0 1023300 -11.905456 -11.905456 0.036485018 0.082054025 0.060522305 -0.033121276 -11.905456 0 1023400 -11.905456 -11.905456 1.2766949e-06 1.7861906e-06 -5.7350211e-06 7.7789152e-06 -11.905456 0 1023500 -11.905456 -11.905456 8.2517639e-09 1.8592692e-08 -2.4932044e-09 8.6558042e-09 -11.905456 0 1023533 -11.905456 -11.905456 -8.8199375e-10 -8.6258477e-10 -9.4454087e-10 -8.3885563e-10 -11.905456 0 Loop time of 0.952084 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 = -11.9051301794 -11.9054560039 -11.9054560039 Force two-norm initial, final = 0.0747812 1.04729e-12 Force max component initial, final = 0.0693679 4.24315e-13 Final line search alpha, max atom move = 1 4.24315e-13 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80144 | 0.80144 | 0.80144 | 0.0 | 84.18 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 1.13 Comm | 0.035817 | 0.035817 | 0.035817 | 0.0 | 3.76 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.07 Other | | 0.1033 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 8 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 : 1023533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023533 -11.90796 -11.90796 -27.620821 -0.27340467 -2.4658063 -80.123251 -11.90796 0 1023600 -11.908045 -11.908045 1.186448 -0.46656049 0.90576774 3.1201367 -11.908045 0 1023700 -11.908047 -11.908047 0.074675947 0.16955212 -0.039995982 0.094471698 -11.908047 0 1023800 -11.908047 -11.908047 0.015881608 0.039608908 -0.00014839405 0.008184311 -11.908047 0 1023863 -11.908047 -11.908047 3.7563168e-05 0.00053661887 -0.00063221656 0.00020828719 -11.908047 0 Loop time of 0.514934 on 1 procs for 330 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 = -11.9079603586 -11.9080469096 -11.9080469096 Force two-norm initial, final = 0.0388213 4.35032e-07 Force max component initial, final = 0.0359919 2.83958e-07 Final line search alpha, max atom move = 1 2.83958e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.78 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.07 Other | | 0.05656 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023863 -11.907574 -11.907574 5.345444 -6.3359241 6.9255257 15.446731 -11.907574 0 1023900 -11.907577 -11.907577 0.072042797 -1.1362669 0.038334323 1.314061 -11.907577 0 1024000 -11.907577 -11.907577 0.057726505 0.05456159 0.056302957 0.062314969 -11.907577 0 1024100 -11.907577 -11.907577 -0.027892786 -0.035713555 -0.022253103 -0.025711699 -11.907577 0 1024158 -11.907577 -11.907577 0.00010225935 0.0019361756 0.004300053 -0.0059294506 -11.907577 0 Loop time of 0.456791 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 = -11.9075741486 -11.9075772456 -11.9075772456 Force two-norm initial, final = 0.00857088 4.53288e-06 Force max component initial, final = 0.00693775 2.66314e-06 Final line search alpha, max atom move = 1 2.66314e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38885 | 0.38885 | 0.38885 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 3.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.06 Other | | 0.05016 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024158 -11.904083 -11.904083 36.775212 -15.552969 15.546893 110.33171 -11.904083 0 1024200 -11.904229 -11.904229 1.523762 0.62135125 1.4478907 2.502044 -11.904229 0 1024300 -11.904234 -11.904234 -0.052884259 -0.17761538 -0.075122071 0.094084674 -11.904234 0 1024400 -11.904234 -11.904234 -0.0029353699 -0.00061947869 -0.0057980106 -0.0023886203 -11.904234 0 1024500 -11.904234 -11.904234 0.003318848 0.0045458163 0.00025828306 0.0051524446 -11.904234 0 1024600 -11.904234 -11.904234 0.00061992453 0.00096659185 0.0013593475 -0.00046616581 -11.904234 0 1024700 -11.904234 -11.904234 4.3814202e-06 6.5280699e-06 4.5726091e-06 2.0435815e-06 -11.904234 0 1024800 -11.904234 -11.904234 1.586189e-07 1.5090706e-07 4.151459e-08 2.8343506e-07 -11.904234 0 1024878 -11.904234 -11.904234 -5.5594819e-10 5.0794485e-09 -2.1653291e-09 -4.5819639e-09 -11.904234 0 Loop time of 1.15254 on 1 procs for 720 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.904082967 -11.9042343122 -11.9042343122 Force two-norm initial, final = 0.0544121 9.00463e-12 Force max component initial, final = 0.0495558 2.28214e-12 Final line search alpha, max atom move = 0.5 1.14107e-12 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9723 | 0.9723 | 0.9723 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042603 | 0.042603 | 0.042603 | 0.0 | 3.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1368 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024878 -11.898485 -11.898485 63.252177 -19.369341 21.99894 187.12693 -11.898485 0 1024900 -11.898842 -11.898842 -13.243525 -3.3995416 -4.3692505 -31.961783 -11.898842 0 1025000 -11.898887 -11.898887 0.48458786 0.28242686 0.54524256 0.62609417 -11.898887 0 1025100 -11.898888 -11.898888 0.017930866 0.030367375 -0.14666415 0.17008938 -11.898888 0 1025200 -11.898888 -11.898888 -0.006210586 -0.042897456 -0.056241667 0.080507365 -11.898888 0 1025300 -11.898888 -11.898888 -0.0053661774 -0.0080831859 0.0078126548 -0.015828001 -11.898888 0 1025400 -11.898888 -11.898888 -0.00088123243 0.0020706148 -0.0023374245 -0.0023768876 -11.898888 0 1025500 -11.898888 -11.898888 -0.00074211361 -0.0011383969 -0.0010528805 -3.5063452e-05 -11.898888 0 1025584 -11.898888 -11.898888 1.3136953e-06 -2.3562739e-05 8.7872853e-06 1.8716539e-05 -11.898888 0 Loop time of 1.29592 on 1 procs for 706 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8984849592 -11.8988879128 -11.8988879128 Force two-norm initial, final = 0.0914341 1.82333e-07 Force max component initial, final = 0.0840644 3.15724e-08 Final line search alpha, max atom move = 0.5 1.57862e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 83.82 Neigh | 0.0054281 | 0.0054281 | 0.0054281 | 0.0 | 0.42 Comm | 0.042296 | 0.042296 | 0.042296 | 0.0 | 3.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.161 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 4 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 : 1025584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025584 -11.89199 -11.89199 76.949007 -21.400831 25.222949 227.0249 -11.89199 0 1025600 -11.892485 -11.892485 1.418203 1.7151509 -1.0819526 3.6214107 -11.892485 0 1025700 -11.892561 -11.892561 3.5546494 6.3164596 1.2034005 3.1440883 -11.892561 0 1025800 -11.892565 -11.892565 -0.83294501 -0.42465285 0.89990961 -2.9740918 -11.892565 0 1025900 -11.892566 -11.892566 -0.29557668 -1.2938779 -0.63109198 1.0382398 -11.892566 0 1026000 -11.892566 -11.892566 -0.015102891 -0.00086484903 -0.00070987881 -0.043733944 -11.892566 0 1026100 -11.892566 -11.892566 -0.017756085 -0.017477755 -0.025919359 -0.0098711415 -11.892566 0 1026200 -11.892566 -11.892566 -6.2599429e-05 -0.0012855261 -0.00043593964 0.0015336675 -11.892566 0 1026300 -11.892566 -11.892566 1.5053921e-08 9.105166e-07 -1.2541959e-05 1.1676604e-05 -11.892566 0 1026400 -11.892566 -11.892566 5.1936267e-08 -1.4695887e-06 1.0087189e-06 6.1667863e-07 -11.892566 0 1026500 -11.892566 -11.892566 3.6564114e-09 3.1285693e-08 -1.8399778e-08 -1.9166814e-09 -11.892566 0 1026554 -11.892566 -11.892566 1.3247663e-10 3.7727648e-10 -5.3146908e-11 7.3300313e-11 -11.892566 0 Loop time of 1.5045 on 1 procs for 970 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 = -11.8919896954 -11.8925659888 -11.8925659888 Force two-norm initial, final = 0.110741 5.61765e-13 Force max component initial, final = 0.10202 1.69631e-13 Final line search alpha, max atom move = 1 1.69631e-13 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 85.50 Neigh | 0.0030491 | 0.0030491 | 0.0030491 | 0.0 | 0.20 Comm | 0.055018 | 0.055018 | 0.055018 | 0.0 | 3.66 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.07 Other | | 0.1588 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1026554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026554 -11.885494 -11.885494 77.79698 -25.949684 24.291709 235.04892 -11.885494 0 1026600 -11.886087 -11.886087 -2.8157156 -2.3080749 -1.5133367 -4.6257353 -11.886087 0 1026700 -11.886103 -11.886103 -0.017493735 2.045503 1.2616791 -3.3596633 -11.886103 0 1026800 -11.886105 -11.886105 0.46166874 0.53252892 -0.84525875 1.6977361 -11.886105 0 1026900 -11.886106 -11.886106 0.080400579 -0.17439403 0.94510316 -0.52950739 -11.886106 0 1027000 -11.886106 -11.886106 -0.00051736146 0.00011308521 -0.00041801482 -0.0012471548 -11.886106 0 1027100 -11.886106 -11.886106 -7.4389794e-05 -3.9008552e-06 -0.00012536216 -9.3906367e-05 -11.886106 0 1027200 -11.886106 -11.886106 -4.2468671e-06 -1.5046609e-06 -1.0236506e-06 -1.021229e-05 -11.886106 0 1027300 -11.886106 -11.886106 -4.1111246e-07 -4.116631e-07 -3.7114737e-07 -4.5052691e-07 -11.886106 0 1027304 -11.886106 -11.886106 -3.4721193e-08 2.2573469e-07 -8.0903091e-09 -3.2180796e-07 -11.886106 0 Loop time of 1.15277 on 1 procs for 750 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 = -11.8854941027 -11.886105645 -11.886105645 Force two-norm initial, final = 0.114723 1.80403e-10 Force max component initial, final = 0.105668 1.44662e-10 Final line search alpha, max atom move = 1 1.44662e-10 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97813 | 0.97813 | 0.97813 | 0.0 | 84.85 Neigh | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.18 Comm | 0.04362 | 0.04362 | 0.04362 | 0.0 | 3.78 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.128 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 2 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 : 1027304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027304 -11.879512 -11.879512 75.290864 -23.274567 22.269758 226.8774 -11.879512 0 1027400 -11.880063 -11.880063 0.249572 1.0487882 -2.6366887 2.3366165 -11.880063 0 1027500 -11.880063 -11.880063 -0.26415046 -0.086218925 0.12440855 -0.83064102 -11.880063 0 1027600 -11.880063 -11.880063 -0.00053794198 -0.00037935312 8.7488051e-05 -0.0013219609 -11.880063 0 1027659 -11.880063 -11.880063 -1.7887938e-07 2.1996518e-07 1.6355469e-06 -2.3921502e-06 -11.880063 0 Loop time of 1.04236 on 1 procs for 355 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8795117325 -11.8800631847 -11.8800631847 Force two-norm initial, final = 0.1103 9.41006e-08 Force max component initial, final = 0.102036 2.14144e-08 Final line search alpha, max atom move = 0.5 1.07072e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81751 | 0.81751 | 0.81751 | 0.0 | 78.43 Neigh | 0.0095673 | 0.0095673 | 0.0095673 | 0.0 | 0.92 Comm | 0.067084 | 0.067084 | 0.067084 | 0.0 | 6.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.04 Other | | 0.1477 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 8 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 : 1027659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027659 -11.874306 -11.874306 65.769115 -21.977353 19.240241 200.04446 -11.874306 0 1027700 -11.874723 -11.874723 3.6352315 7.105932 0.059626049 3.7401364 -11.874723 0 1027800 -11.87474 -11.87474 -0.04957935 0.11423533 -0.022453663 -0.24051972 -11.87474 0 1027900 -11.87474 -11.87474 -0.050551775 -0.13176784 -0.32888763 0.30900015 -11.87474 0 1028000 -11.87474 -11.87474 -0.00027335569 -0.00086557387 0.0016652805 -0.0016197737 -11.87474 0 1028100 -11.87474 -11.87474 0.00037221337 0.00038350976 0.00041857594 0.00031455441 -11.87474 0 1028200 -11.87474 -11.87474 2.2005138e-07 -4.9609745e-07 1.9708806e-06 -8.1462904e-07 -11.87474 0 1028252 -11.87474 -11.87474 4.0169521e-07 3.2247941e-07 1.6022482e-07 7.223814e-07 -11.87474 0 Loop time of 1.43631 on 1 procs for 593 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.874305899 -11.8747398715 -11.8747398715 Force two-norm initial, final = 0.0973174 3.9499e-10 Force max component initial, final = 0.0900045 3.25008e-10 Final line search alpha, max atom move = 1 3.25008e-10 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2313 | 1.2313 | 1.2313 | 0.0 | 85.72 Neigh | 0.023291 | 0.023291 | 0.023291 | 0.0 | 1.62 Comm | 0.036239 | 0.036239 | 0.036239 | 0.0 | 2.52 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.04 Other | | 0.1447 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 6 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 : 1028252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028252 -11.869975 -11.869975 55.253703 -18.650861 15.681389 168.73058 -11.869975 0 1028300 -11.870277 -11.870277 -4.9845291 -4.4195645 4.0349697 -14.568992 -11.870277 0 1028400 -11.870284 -11.870284 0.42734894 2.6110781 -0.38069256 -0.94833875 -11.870284 0 1028500 -11.870284 -11.870284 0.11787602 0.3743874 0.4580754 -0.47883475 -11.870284 0 1028600 -11.870284 -11.870284 0.074445874 -0.016906366 0.089932135 0.15031185 -11.870284 0 1028700 -11.870284 -11.870284 -0.0057715531 -0.0049450788 -0.0077746208 -0.0045949598 -11.870284 0 1028797 -11.870284 -11.870284 0.0017731996 -0.00030604816 0.001489106 0.0041365411 -11.870284 0 Loop time of 1.03751 on 1 procs for 545 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 = -11.8699746676 -11.870284216 -11.870284216 Force two-norm initial, final = 0.081984 2.11053e-06 Force max component initial, final = 0.0759436 1.86178e-06 Final line search alpha, max atom move = 1 1.86178e-06 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86523 | 0.86523 | 0.86523 | 0.0 | 83.39 Neigh | 0.0045488 | 0.0045488 | 0.0045488 | 0.0 | 0.44 Comm | 0.032342 | 0.032342 | 0.032342 | 0.0 | 3.12 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.1347 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 4 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 : 1028797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028797 -11.866559 -11.866559 43.662874 -15.068753 12.325479 133.7319 -11.866559 0 1028800 -11.866611 -11.866611 56.709419 9.1043578 -11.725529 172.74943 -11.866611 0 1028900 -11.866755 -11.866755 0.25815512 -0.64293932 0.18360438 1.2338003 -11.866755 0 1029000 -11.866756 -11.866756 0.0060761964 0.37684978 -0.37823611 0.019614914 -11.866756 0 1029100 -11.866756 -11.866756 -0.034283236 0.093895526 0.0056682225 -0.20241346 -11.866756 0 1029200 -11.866756 -11.866756 0.0059925888 0.0011687876 0.0033592335 0.013449745 -11.866756 0 1029300 -11.866756 -11.866756 3.7590789e-05 3.4371135e-05 4.1292333e-05 3.7108899e-05 -11.866756 0 1029336 -11.866756 -11.866756 6.5984599e-06 -5.3400576e-05 5.5529401e-05 1.7666555e-05 -11.866756 0 Loop time of 0.84074 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8665589796 -11.8667556448 -11.8667556448 Force two-norm initial, final = 0.0649513 3.69131e-08 Force max component initial, final = 0.0602102 2.50069e-08 Final line search alpha, max atom move = 1 2.50069e-08 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71458 | 0.71458 | 0.71458 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 3.80 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.0935 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029336 -11.864063 -11.864063 31.658839 -12.380419 8.8092641 98.547673 -11.864063 0 1029400 -11.864169 -11.864169 -1.615168 -6.3516188 -0.96197586 2.4680906 -11.864169 0 1029500 -11.864169 -11.864169 0.042430189 0.50822331 0.079123027 -0.46005577 -11.864169 0 1029600 -11.864169 -11.864169 0.0013889539 -0.017412313 0.012430574 0.0091486003 -11.864169 0 1029700 -11.864169 -11.864169 0.0030510151 0.0043322364 0.0037857228 0.0010350862 -11.864169 0 1029800 -11.864169 -11.864169 -4.6802246e-05 -0.00017223326 -0.00021739357 0.0002492201 -11.864169 0 1029900 -11.864169 -11.864169 -7.5069872e-06 1.0266838e-07 -2.5038762e-06 -2.0119754e-05 -11.864169 0 1030000 -11.864169 -11.864169 2.9052086e-08 3.2108881e-08 2.8328096e-08 2.6719281e-08 -11.864169 0 1030068 -11.864169 -11.864169 1.8730021e-09 -9.611025e-10 9.1987689e-11 6.4881212e-09 -11.864169 0 Loop time of 1.3144 on 1 procs for 732 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8640625044 -11.8641691046 -11.8641691046 Force two-norm initial, final = 0.0478488 3.07114e-12 Force max component initial, final = 0.0443807 2.92189e-12 Final line search alpha, max atom move = 1 2.92189e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 3.31 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1532 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030068 -11.862483 -11.862483 20.405864 -7.493441 5.9551609 62.755873 -11.862483 0 1030100 -11.862525 -11.862525 5.2621676 9.7977737 4.8189392 1.1697898 -11.862525 0 1030200 -11.862527 -11.862527 0.11682332 0.19272636 0.55911755 -0.40137395 -11.862527 0 1030300 -11.862527 -11.862527 -0.17968097 -0.18509602 -0.15853052 -0.19541637 -11.862527 0 1030400 -11.862527 -11.862527 -0.013024697 -0.042026448 -0.088729289 0.091681646 -11.862527 0 1030500 -11.862527 -11.862527 0.0045724827 0.011795182 0.001630203 0.00029206276 -11.862527 0 1030600 -11.862527 -11.862527 -0.00024824902 -0.0017574368 0.00040824753 0.00060444219 -11.862527 0 1030616 -11.862527 -11.862527 -0.00011589492 0.00142459 -0.00037318117 -0.0013990936 -11.862527 0 Loop time of 0.868141 on 1 procs for 548 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 = -11.8624834759 -11.8625271107 -11.8625271107 Force two-norm initial, final = 0.0304332 9.48614e-07 Force max component initial, final = 0.0282674 6.41773e-07 Final line search alpha, max atom move = 1 6.41773e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73956 | 0.73956 | 0.73956 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 3.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.09544 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030616 -11.861809 -11.861809 9.4323085 -1.7728649 2.9102767 27.159514 -11.861809 0 1030700 -11.861817 -11.861817 0.18859087 0.30552762 0.22279231 0.037452687 -11.861817 0 1030800 -11.861817 -11.861817 0.00063672755 0.00038720196 -0.0040610023 0.005583983 -11.861817 0 1030884 -11.861817 -11.861817 0.00031132251 0.00037944523 -6.6370943e-05 0.00062089324 -11.861817 0 Loop time of 0.424378 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8618085457 -11.8618168551 -11.8618168551 Force two-norm initial, final = 0.0131229 3.30685e-07 Force max component initial, final = 0.0122351 2.79708e-07 Final line search alpha, max atom move = 1 2.79708e-07 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3587 | 0.3587 | 0.3587 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.90 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.07 Other | | 0.04877 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030884 -11.862036 -11.862036 -3.187903 0.16226578 -0.91459294 -8.8113818 -11.862036 0 1030900 -11.862037 -11.862037 -0.081295948 0.014553464 -0.017843998 -0.24059731 -11.862037 0 1031000 -11.862037 -11.862037 0.015431598 0.015326382 0.0084746408 0.022493773 -11.862037 0 1031100 -11.862037 -11.862037 -0.0059999798 -0.023295903 -0.0084527681 0.013748732 -11.862037 0 1031200 -11.862037 -11.862037 -8.2976423e-05 -6.6365797e-05 -8.1486428e-05 -0.00010107704 -11.862037 0 1031240 -11.862037 -11.862037 1.7694651e-07 8.6517882e-08 2.5861082e-07 1.8571084e-07 -11.862037 0 Loop time of 0.555733 on 1 procs for 356 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8620362251 -11.8620370064 -11.8620370064 Force two-norm initial, final = 0.00420608 1.50847e-08 Force max component initial, final = 0.00396968 2.87538e-09 Final line search alpha, max atom move = 0.5 1.43769e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47147 | 0.47147 | 0.47147 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 3.87 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.07 Other | | 0.06227 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1031240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031240 -11.863167 -11.863167 -12.945129 5.896671 -3.6231637 -41.108894 -11.863167 0 1031300 -11.863186 -11.863186 1.6619055 0.10907214 1.5389383 3.3377062 -11.863186 0 1031400 -11.863187 -11.863187 0.056493752 -0.032301352 0.11610993 0.085672679 -11.863187 0 1031500 -11.863187 -11.863187 0.0082994398 0.01498447 -0.014339836 0.024253685 -11.863187 0 1031600 -11.863187 -11.863187 -0.00040437635 -0.00028950056 -0.00033191083 -0.00059171765 -11.863187 0 1031700 -11.863187 -11.863187 -9.2607609e-05 -3.4612622e-05 -0.00019110816 -5.2102052e-05 -11.863187 0 1031800 -11.863187 -11.863187 9.6260771e-06 1.6788444e-06 7.9665577e-06 1.9232829e-05 -11.863187 0 1031900 -11.863187 -11.863187 2.8847338e-07 5.6512019e-07 9.5970779e-08 2.0432917e-07 -11.863187 0 1031915 -11.863187 -11.863187 -3.3618513e-08 -3.6545173e-08 -2.613551e-08 -3.8174857e-08 -11.863187 0 Loop time of 1.05098 on 1 procs for 675 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 = -11.8631666394 -11.8631867952 -11.8631867952 Force two-norm initial, final = 0.0200098 2.88029e-11 Force max component initial, final = 0.0185199 1.71981e-11 Final line search alpha, max atom move = 1 1.71981e-11 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88726 | 0.88726 | 0.88726 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050838 | 0.050838 | 0.050838 | 0.0 | 4.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.1119 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1031915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031915 -11.865206 -11.865206 -24.336383 8.9889277 -7.2397768 -74.7583 -11.865206 0 1032000 -11.865271 -11.865271 -1.291242 0.41297246 -0.15283483 -4.1338637 -11.865271 0 1032100 -11.865272 -11.865272 -0.60459592 -0.78980164 0.33291502 -1.3569011 -11.865272 0 1032200 -11.865273 -11.865273 -0.083796645 -0.22744418 0.15988186 -0.18382761 -11.865273 0 1032300 -11.865273 -11.865273 -0.0005145175 -0.0016041556 -0.0065555793 0.0066161824 -11.865273 0 1032394 -11.865273 -11.865273 0.00011022402 0.00016995706 5.1806633e-06 0.00015553435 -11.865273 0 Loop time of 0.743537 on 1 procs for 479 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 = -11.8652061564 -11.8652726748 -11.8652726748 Force two-norm initial, final = 0.0362581 1.05192e-07 Force max component initial, final = 0.0336764 7.65471e-08 Final line search alpha, max atom move = 1 7.65471e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62962 | 0.62962 | 0.62962 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028502 | 0.028502 | 0.028502 | 0.0 | 3.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.08482 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032394 -11.868161 -11.868161 -34.529695 12.057132 -9.5233818 -106.12283 -11.868161 0 1032400 -11.868253 -11.868253 -20.420911 -11.408831 -39.602673 -10.251228 -11.868253 0 1032500 -11.868298 -11.868298 -0.063429373 -0.58142265 -0.27676044 0.66789497 -11.868298 0 1032600 -11.868298 -11.868298 0.0016058863 0.00043185695 0.0011759747 0.0032098271 -11.868298 0 1032639 -11.868298 -11.868298 -7.7232027e-05 -0.00018644446 -4.7810553e-05 2.5589283e-06 -11.868298 0 Loop time of 0.374401 on 1 procs for 245 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 = -11.8681605421 -11.8682982271 -11.8682982271 Force two-norm initial, final = 0.0514385 1.83728e-07 Force max component initial, final = 0.0477977 8.39531e-08 Final line search alpha, max atom move = 0.5 4.19766e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31145 | 0.31145 | 0.31145 | 0.0 | 83.19 Neigh | 0.0091822 | 0.0091822 | 0.0091822 | 0.0 | 2.45 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 3.79 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.06 Other | | 0.03927 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 8 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 : 1032639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032639 -11.872035 -11.872035 -44.282888 14.245642 -12.326279 -134.76803 -11.872035 0 1032700 -11.87226 -11.87226 -3.4216414 0.20689734 -1.8912451 -8.5805763 -11.87226 0 1032800 -11.872263 -11.872263 -0.025185449 -0.021510816 0.048628254 -0.10267378 -11.872263 0 1032900 -11.872263 -11.872263 0.0024570577 0.0018054039 0.0037899799 0.0017757893 -11.872263 0 1033000 -11.872263 -11.872263 0.00013902005 2.2433543e-05 5.9727589e-05 0.00033489901 -11.872263 0 1033096 -11.872263 -11.872263 -1.6072155e-06 7.7028183e-06 -1.2826601e-05 3.0213638e-07 -11.872263 0 Loop time of 0.802249 on 1 procs for 457 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 = -11.8720349568 -11.8722634714 -11.8722634714 Force two-norm initial, final = 0.0653711 6.756e-09 Force max component initial, final = 0.0606857 5.77429e-09 Final line search alpha, max atom move = 1 5.77429e-09 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68592 | 0.68592 | 0.68592 | 0.0 | 85.50 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 1.39 Comm | 0.027358 | 0.027358 | 0.027358 | 0.0 | 3.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.07725 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 9 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 : 1033096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033096 -11.876803 -11.876803 -52.616357 17.618 -14.698862 -160.76821 -11.876803 0 1033100 -11.877007 -11.877007 64.159969 66.694816 113.64136 12.143733 -11.877007 0 1033200 -11.877138 -11.877138 -0.11517096 -0.10204114 0.28721135 -0.5306831 -11.877138 0 1033300 -11.877138 -11.877138 0.00073787887 0.0019249785 -0.0046037972 0.0048924553 -11.877138 0 1033400 -11.877138 -11.877138 -7.7150238e-06 -2.4200116e-05 0.00010175644 -0.0001007014 -11.877138 0 1033451 -11.877138 -11.877138 -2.0912394e-08 4.3591768e-07 -2.0835158e-07 -2.9030328e-07 -11.877138 0 Loop time of 0.702908 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8768034024 -11.8771381114 -11.8771381114 Force two-norm initial, final = 0.0780946 7.47427e-09 Force max component initial, final = 0.0723727 1.89709e-09 Final line search alpha, max atom move = 0.5 9.48544e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56799 | 0.56799 | 0.56799 | 0.0 | 80.81 Neigh | 0.0075922 | 0.0075922 | 0.0075922 | 0.0 | 1.08 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 5.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.59 Other | | 0.08015 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 7 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 : 1033451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033451 -11.882381 -11.882381 -59.785014 19.528829 -16.719323 -182.16455 -11.882381 0 1033500 -11.88281 -11.88281 -1.9396817 1.511297 1.6697537 -9.0000958 -11.88281 0 1033600 -11.882821 -11.882821 -0.098773241 -0.30184805 0.18647129 -0.18094296 -11.882821 0 1033700 -11.882821 -11.882821 0.0038283144 -0.075114845 0.12239967 -0.03579988 -11.882821 0 1033800 -11.882821 -11.882821 -0.003910741 -0.009090525 0.0021835755 -0.0048252736 -11.882821 0 1033900 -11.882821 -11.882821 -0.001639612 -0.00089077953 -0.0017131305 -0.002314926 -11.882821 0 1034000 -11.882821 -11.882821 8.3041076e-06 2.7544278e-05 -2.2317054e-06 -4.0024967e-07 -11.882821 0 1034100 -11.882821 -11.882821 1.0164262e-06 -2.2684516e-06 9.1587188e-07 4.4018583e-06 -11.882821 0 1034157 -11.882821 -11.882821 5.5574259e-10 1.5235494e-09 -9.7761666e-10 1.1212951e-09 -11.882821 0 Loop time of 1.63686 on 1 procs for 706 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8823811466 -11.8828212244 -11.8828212244 Force two-norm initial, final = 0.0885704 1.84757e-11 Force max component initial, final = 0.0819765 4.22264e-12 Final line search alpha, max atom move = 0.5 2.11132e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 81.58 Neigh | 0.0086231 | 0.0086231 | 0.0086231 | 0.0 | 0.53 Comm | 0.089354 | 0.089354 | 0.089354 | 0.0 | 5.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.2026 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 6 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 : 1034157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034157 -11.888581 -11.888581 -66.056973 19.916659 -18.778524 -199.30905 -11.888581 0 1034200 -11.889085 -11.889085 2.8266422 -0.2406748 4.6281068 4.0924946 -11.889085 0 1034300 -11.889107 -11.889107 0.13191912 0.12687759 -0.34207594 0.61095571 -11.889107 0 1034400 -11.889107 -11.889107 0.0096155692 0.011296905 -0.011341437 0.028891239 -11.889107 0 1034500 -11.889107 -11.889107 0.00031582181 -0.0005553981 0.00075731759 0.00074554593 -11.889107 0 1034511 -11.889107 -11.889107 1.216159e-07 1.2406255e-06 -1.7269353e-06 8.5115749e-07 -11.889107 0 Loop time of 0.558581 on 1 procs for 354 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 = -11.8885805523 -11.8891073665 -11.8891073665 Force two-norm initial, final = 0.0967878 3.26917e-08 Force max component initial, final = 0.0896575 6.35694e-09 Final line search alpha, max atom move = 1 6.35694e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4633 | 0.4633 | 0.4633 | 0.0 | 82.94 Neigh | 0.01176 | 0.01176 | 0.01176 | 0.0 | 2.11 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 3.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.07 Other | | 0.06096 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 11 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 : 1034511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034511 -11.895041 -11.895041 -67.44874 19.141164 -21.056552 -200.43083 -11.895041 0 1034600 -11.895586 -11.895586 -0.29634533 0.29102049 -0.34939549 -0.83066099 -11.895586 0 1034700 -11.895588 -11.895588 -0.30166587 -0.45725309 -0.95436169 0.50661717 -11.895588 0 1034800 -11.895588 -11.895588 0.030557806 0.0077777662 -0.0072893704 0.091185022 -11.895588 0 1034900 -11.895588 -11.895588 0.0046184224 -0.0020194238 0.022182641 -0.0063079502 -11.895588 0 1035000 -11.895588 -11.895588 0.00038831455 0.00045284622 -0.0013439316 0.002056029 -11.895588 0 1035100 -11.895588 -11.895588 -0.00026843536 -0.00017512285 -0.00011173826 -0.00051844497 -11.895588 0 1035200 -11.895588 -11.895588 1.4452934e-05 1.1185334e-05 1.6961105e-05 1.5212364e-05 -11.895588 0 1035217 -11.895588 -11.895588 1.4813818e-08 3.3103732e-07 -7.8888042e-07 5.0228456e-07 -11.895588 0 Loop time of 1.08024 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.895041065 -11.8955880365 -11.8955880365 Force two-norm initial, final = 0.0975521 2.97546e-09 Force max component initial, final = 0.090125 6.19128e-10 Final line search alpha, max atom move = 0.5 3.09564e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89935 | 0.89935 | 0.89935 | 0.0 | 83.26 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 1.79 Comm | 0.042399 | 0.042399 | 0.042399 | 0.0 | 3.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.1183 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 15 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 : 1035217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035217 -11.901118 -11.901118 -61.737105 17.952138 -20.655329 -182.50812 -11.901118 0 1035300 -11.901578 -11.901578 -1.7252957 -4.8359876 -1.4288807 1.0889811 -11.901578 0 1035400 -11.901578 -11.901578 0.029359032 -0.16358769 -0.28617371 0.5378385 -11.901578 0 1035500 -11.901578 -11.901578 -0.19920987 -0.2128038 -0.42802814 0.04320232 -11.901578 0 1035600 -11.901579 -11.901579 0.017035376 0.011284627 0.0063996703 0.03342183 -11.901579 0 1035700 -11.901579 -11.901579 0.0029564243 0.0070026886 0.0044614168 -0.0025948325 -11.901579 0 1035722 -11.901579 -11.901579 0.0017697008 0.002300307 0.0027261887 0.0002826067 -11.901579 0 Loop time of 0.901293 on 1 procs for 505 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9011177031 -11.901578501 -11.901578501 Force two-norm initial, final = 0.0890677 1.69026e-06 Force max component initial, final = 0.0820322 1.22499e-06 Final line search alpha, max atom move = 1 1.22499e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77779 | 0.77779 | 0.77779 | 0.0 | 86.30 Neigh | 0.0055089 | 0.0055089 | 0.0055089 | 0.0 | 0.61 Comm | 0.030127 | 0.030127 | 0.030127 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.08723 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 4 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 : 1035722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035722 -11.905861 -11.905861 -46.883654 14.963327 -17.440962 -138.17333 -11.905861 0 1035800 -11.906124 -11.906124 1.7414552 1.0559314 4.1213242 0.047110081 -11.906124 0 1035900 -11.906126 -11.906126 0.47359201 0.24601192 0.81280437 0.36195974 -11.906126 0 1036000 -11.906126 -11.906126 0.52321994 1.2270335 -0.0021324393 0.34475879 -11.906126 0 1036100 -11.906126 -11.906126 0.0029812008 -0.010860331 0.010419402 0.0093845315 -11.906126 0 1036200 -11.906126 -11.906126 8.0131833e-05 0.00015016196 0.00028819163 -0.00019795809 -11.906126 0 1036300 -11.906126 -11.906126 4.3586903e-06 6.4063039e-06 9.7076087e-07 5.699006e-06 -11.906126 0 1036400 -11.906126 -11.906126 5.6823987e-08 1.6312345e-08 1.7117082e-07 -1.70112e-08 -11.906126 0 1036445 -11.906126 -11.906126 2.439515e-10 7.7543231e-10 8.167335e-10 -8.6031132e-10 -11.906126 0 Loop time of 1.39893 on 1 procs for 723 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9058609691 -11.906125942 -11.906125942 Force two-norm initial, final = 0.0677056 3.93709e-12 Force max component initial, final = 0.0620822 9.53096e-13 Final line search alpha, max atom move = 0.5 4.76548e-13 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 4.11 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.174 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036445 -11.908153 -11.908153 -22.064706 10.127713 -11.050366 -65.271465 -11.908153 0 1036500 -11.90821 -11.90821 0.40407956 0.46413313 0.027695267 0.72041028 -11.90821 0 1036600 -11.90821 -11.90821 0.20547588 0.14942205 0.13951432 0.32749127 -11.90821 0 1036700 -11.90821 -11.90821 -0.00059912791 -0.00053447914 -0.00034948089 -0.00091342369 -11.90821 0 1036800 -11.90821 -11.90821 1.1613557e-06 1.1813975e-06 1.1832724e-06 1.1193971e-06 -11.90821 0 1036900 -11.90821 -11.90821 -3.820892e-07 3.9510156e-07 -2.9418593e-06 1.4004901e-06 -11.90821 0 1037000 -11.90821 -11.90821 -3.3828772e-08 2.8616967e-07 1.3588864e-08 -4.0124485e-07 -11.90821 0 1037100 -11.90821 -11.90821 -3.6600953e-08 -1.9355007e-07 2.0127776e-07 -1.1753055e-07 -11.90821 0 1037200 -11.90821 -11.90821 -6.0482853e-09 8.7875815e-09 -2.34412e-08 -3.4912378e-09 -11.90821 0 1037281 -11.90821 -11.90821 -7.9287878e-10 -1.6119896e-09 -1.2920893e-09 5.2544256e-10 -11.90821 0 Loop time of 1.49133 on 1 procs for 836 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 = -11.9081527418 -11.9082102098 -11.9082102098 Force two-norm initial, final = 0.0323249 1.15559e-12 Force max component initial, final = 0.0293192 7.23944e-13 Final line search alpha, max atom move = 1 7.23944e-13 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 3.63 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.07 Other | | 0.1693 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037281 -11.907215 -11.907215 10.907127 4.0811856 -2.4088442 31.049039 -11.907215 0 1037300 -11.907227 -11.907227 0.3642737 1.3811332 -1.517837 1.2295249 -11.907227 0 1037400 -11.907228 -11.907228 0.015351525 0.012569637 0.017763001 0.015721936 -11.907228 0 1037500 -11.907228 -11.907228 6.4201356e-05 6.9104903e-05 8.5022645e-05 3.8476521e-05 -11.907228 0 1037600 -11.907228 -11.907228 2.6780178e-06 -5.1224725e-06 1.3922102e-05 -7.6557576e-07 -11.907228 0 1037638 -11.907228 -11.907228 -1.778379e-06 -2.0397584e-06 -1.7795358e-06 -1.5158428e-06 -11.907228 0 Loop time of 0.845729 on 1 procs for 357 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9072154011 -11.9072276557 -11.9072276557 Force two-norm initial, final = 0.0151856 1.40814e-09 Force max component initial, final = 0.0139452 9.16186e-10 Final line search alpha, max atom move = 1 9.16186e-10 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73897 | 0.73897 | 0.73897 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 3.49 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.05 Other | | 0.07667 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037638 -11.903177 -11.903177 44.635201 -2.1175212 6.9607484 129.06238 -11.903177 0 1037700 -11.903377 -11.903377 4.8374679 1.2026289 5.7669152 7.5428595 -11.903377 0 1037800 -11.903378 -11.903378 0.26625803 0.27617003 0.22746037 0.29514367 -11.903378 0 1037900 -11.903378 -11.903378 0.11311793 0.12484111 0.03232115 0.18219153 -11.903378 0 1037993 -11.903378 -11.903378 -2.363626e-05 5.0441746e-05 -4.6391195e-05 -7.4959332e-05 -11.903378 0 Loop time of 0.687266 on 1 procs for 355 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9031770013 -11.9033783296 -11.9033783296 Force two-norm initial, final = 0.062582 7.51133e-07 Force max component initial, final = 0.0579698 1.80347e-07 Final line search alpha, max atom move = 0.5 9.01737e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5941 | 0.5941 | 0.5941 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 4.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.06 Other | | 0.0624 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037993 -11.89705 -11.89705 69.391376 -10.965014 13.999287 205.13986 -11.89705 0 1038000 -11.897384 -11.897384 30.582486 34.492308 18.103767 39.151384 -11.897384 0 1038100 -11.897531 -11.897531 3.1468967 1.2191352 4.4403409 3.781214 -11.897531 0 1038200 -11.897531 -11.897531 0.17004488 -0.72920668 0.5732294 0.66611194 -11.897531 0 1038300 -11.897531 -11.897531 -0.00580356 -0.0063125016 -0.0054427215 -0.0056554568 -11.897531 0 1038348 -11.897531 -11.897531 -2.3080141e-06 5.0351529e-05 -2.0434939e-05 -3.6840632e-05 -11.897531 0 Loop time of 0.944886 on 1 procs for 355 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8970500268 -11.8975312241 -11.8975312241 Force two-norm initial, final = 0.099545 4.34032e-07 Force max component initial, final = 0.0921614 9.79382e-08 Final line search alpha, max atom move = 0.5 4.89691e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80082 | 0.80082 | 0.80082 | 0.0 | 84.75 Neigh | 0.0030007 | 0.0030007 | 0.0030007 | 0.0 | 0.32 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 2.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.1183 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1038348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038348 -11.890059 -11.890059 83.075255 -14.717976 17.584941 246.3588 -11.890059 0 1038400 -11.89072 -11.89072 -5.3433605 4.5852249 -14.843873 -5.7714332 -11.89072 0 1038500 -11.89073 -11.89073 -0.73534037 -0.11746304 -0.84114265 -1.2474154 -11.89073 0 1038600 -11.89073 -11.89073 0.18856039 0.079442304 0.31538972 0.17084915 -11.89073 0 1038700 -11.89073 -11.89073 0.00041468588 0.027777581 -0.022412536 -0.0041209875 -11.89073 0 1038721 -11.89073 -11.89073 -3.1660524e-06 -0.00023764288 -9.6414451e-05 0.00032455918 -11.89073 0 Loop time of 0.630776 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8900587834 -11.8907298466 -11.8907298466 Force two-norm initial, final = 0.119518 9.14302e-07 Force max component initial, final = 0.110718 1.56475e-07 Final line search alpha, max atom move = 1 1.56475e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 83.76 Neigh | 0.0030878 | 0.0030878 | 0.0030878 | 0.0 | 0.49 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 3.91 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.07 Other | | 0.07416 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 2 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 : 1038721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038721 -11.883104 -11.883104 85.247973 -19.037535 18.621858 256.1596 -11.883104 0 1038800 -11.883814 -11.883814 2.1819477 3.5464102 1.6201258 1.3793073 -11.883814 0 1038900 -11.883816 -11.883816 0.0050113582 0.18609556 -0.024238784 -0.1468227 -11.883816 0 1039000 -11.883816 -11.883816 0.0025970698 0.0035084554 0.0029920493 0.0012907049 -11.883816 0 1039076 -11.883816 -11.883816 -6.0545723e-07 6.7037592e-05 -4.6888308e-05 -2.1965656e-05 -11.883816 0 Loop time of 0.677419 on 1 procs for 355 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8831044668 -11.8838159719 -11.8838159719 Force two-norm initial, final = 0.124275 1.69068e-07 Force max component initial, final = 0.115171 3.82072e-08 Final line search alpha, max atom move = 0.5 1.91036e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56211 | 0.56211 | 0.56211 | 0.0 | 82.98 Neigh | 0.0053689 | 0.0053689 | 0.0053689 | 0.0 | 0.79 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 3.51 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.06 Other | | 0.08567 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 5 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 : 1039076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039076 -11.887278 -11.887278 -39.475005 -8.2818451 7.8327224 -117.97589 -11.887278 0 1039100 -11.887436 -11.887436 -14.236112 -12.731407 -19.099748 -10.87718 -11.887436 0 1039200 -11.887457 -11.887457 2.1305147 2.9737932 3.1063368 0.31141412 -11.887457 0 1039300 -11.887457 -11.887457 -0.075271522 -0.048396042 -0.037322509 -0.14009601 -11.887457 0 1039400 -11.887457 -11.887457 0.0059063694 0.0056872589 -0.001415663 0.013447512 -11.887457 0 1039500 -11.887457 -11.887457 -0.0030887022 -0.00082538425 -0.0017196104 -0.0067211119 -11.887457 0 1039600 -11.887457 -11.887457 -0.00068907463 0.00090711436 0.00086891169 -0.0038432499 -11.887457 0 1039700 -11.887457 -11.887457 -1.6180361e-05 5.8736691e-05 8.918021e-05 -0.00019645798 -11.887457 0 1039800 -11.887457 -11.887457 2.5774002e-05 2.5652098e-05 2.6596471e-05 2.5073436e-05 -11.887457 0 1039834 -11.887457 -11.887457 -1.0824276e-06 -3.2815048e-07 -1.0076124e-06 -1.9115199e-06 -11.887457 0 Loop time of 1.82531 on 1 procs for 758 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8872779455 -11.8874571015 -11.8874571015 Force two-norm initial, final = 0.0571372 6.46157e-09 Force max component initial, final = 0.0530667 1.27506e-09 Final line search alpha, max atom move = 0.5 6.37529e-10 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 84.95 Neigh | 0.0096354 | 0.0096354 | 0.0096354 | 0.0 | 0.53 Comm | 0.080704 | 0.080704 | 0.080704 | 0.0 | 4.42 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1833 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 7 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 : 1039834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039834 -11.88048 -11.88048 77.412391 -24.772833 21.404148 235.60586 -11.88048 0 1039900 -11.881083 -11.881083 -2.9597978 -2.6416815 -1.0926806 -5.1450315 -11.881083 0 1040000 -11.881088 -11.881088 0.55859769 0.37617668 0.57394343 0.72567296 -11.881088 0 1040100 -11.881088 -11.881088 0.12519309 0.043910171 0.38568541 -0.054016312 -11.881088 0 1040200 -11.881088 -11.881088 0.053813646 0.08582604 0.021862851 0.053752046 -11.881088 0 1040300 -11.881088 -11.881088 0.020060732 0.041172643 -0.0012147063 0.02022426 -11.881088 0 1040400 -11.881088 -11.881088 -0.00046295952 0.00062084125 -0.00088272838 -0.0011269914 -11.881088 0 1040459 -11.881088 -11.881088 0.00029085081 0.00078259556 6.4047259e-05 2.5909598e-05 -11.881088 0 Loop time of 1.07095 on 1 procs for 625 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 = -11.8804798554 -11.8810876436 -11.8810876436 Force two-norm initial, final = 0.114718 3.54694e-07 Force max component initial, final = 0.105952 3.52121e-07 Final line search alpha, max atom move = 1 3.52121e-07 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89166 | 0.89166 | 0.89166 | 0.0 | 83.26 Neigh | 0.0031161 | 0.0031161 | 0.0031161 | 0.0 | 0.29 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 3.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.1347 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 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 : 1040459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040459 -11.87487 -11.87487 70.622584 -22.364597 19.040451 215.1919 -11.87487 0 1040500 -11.87535 -11.87535 4.2285841 0.34802455 -6.9370677 19.274796 -11.87535 0 1040600 -11.875371 -11.875371 -0.10978051 -0.042006697 -0.091958086 -0.19537674 -11.875371 0 1040700 -11.875371 -11.875371 -0.0045717951 -0.0042512991 -0.0087246051 -0.00073948105 -11.875371 0 1040800 -11.875371 -11.875371 -8.9218835e-05 -8.4784804e-05 -0.00011228908 -7.0582621e-05 -11.875371 0 1040814 -11.875371 -11.875371 9.5655079e-08 3.9034082e-06 -1.302302e-06 -2.314141e-06 -11.875371 0 Loop time of 0.603507 on 1 procs for 355 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8748700471 -11.8753707475 -11.8753707475 Force two-norm initial, final = 0.104603 3.9323e-08 Force max component initial, final = 0.0968132 8.31937e-09 Final line search alpha, max atom move = 0.5 4.15968e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50562 | 0.50562 | 0.50562 | 0.0 | 83.78 Neigh | 0.0047491 | 0.0047491 | 0.0047491 | 0.0 | 0.79 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 3.70 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Other | | 0.07027 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1040814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040814 -11.870112 -11.870112 61.017883 -19.053524 16.178722 185.92845 -11.870112 0 1040900 -11.870484 -11.870484 2.2872084 2.1100157 1.7725506 2.979059 -11.870484 0 1041000 -11.870485 -11.870485 -0.26496917 -0.2396263 -0.79838336 0.24310216 -11.870485 0 1041100 -11.870485 -11.870485 0.013847549 0.045987678 0.30381292 -0.30825795 -11.870485 0 1041200 -11.870485 -11.870485 -0.00010167725 -0.019188047 0.0077308492 0.011152166 -11.870485 0 1041300 -11.870485 -11.870485 0.0019412621 0.0020751178 0.0010806583 0.0026680104 -11.870485 0 1041400 -11.870485 -11.870485 7.2792153e-05 -6.4154607e-05 0.00019964591 8.2885153e-05 -11.870485 0 1041500 -11.870485 -11.870485 1.8138416e-08 1.8455544e-06 -1.8583499e-06 6.7210725e-08 -11.870485 0 1041600 -11.870485 -11.870485 -1.0718245e-08 2.5036761e-08 -1.3688027e-07 7.9688773e-08 -11.870485 0 1041635 -11.870485 -11.870485 1.3808253e-07 1.8876488e-07 4.3006711e-08 1.8247601e-07 -11.870485 0 Loop time of 1.58773 on 1 procs for 821 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 = -11.8701117837 -11.8704851204 -11.8704851204 Force two-norm initial, final = 0.0902425 1.26164e-10 Force max component initial, final = 0.0836805 8.49912e-11 Final line search alpha, max atom move = 1 8.49912e-11 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050115 | 0.050115 | 0.050115 | 0.0 | 3.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1717 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1041635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041635 -11.866264 -11.866264 49.137239 -16.688846 12.641296 151.45927 -11.866264 0 1041700 -11.866511 -11.866511 -0.58753194 -1.5273151 -1.8909052 1.6556245 -11.866511 0 1041800 -11.866514 -11.866514 0.2593259 0.73612558 0.26126453 -0.21941242 -11.866514 0 1041900 -11.866514 -11.866514 -0.038490068 -0.13699846 0.0047391811 0.016789074 -11.866514 0 1042000 -11.866514 -11.866514 0.0032040968 0.0040184166 0.0067356578 -0.0011417839 -11.866514 0 1042100 -11.866514 -11.866514 -3.6932673e-06 0.00020764581 0.00013770297 -0.00035642858 -11.866514 0 1042200 -11.866514 -11.866514 -4.6854551e-05 -4.0221143e-05 -4.2558315e-05 -5.7784196e-05 -11.866514 0 1042300 -11.866514 -11.866514 -1.3328607e-07 -6.7109717e-07 -4.1016233e-07 6.8140128e-07 -11.866514 0 1042341 -11.866514 -11.866514 1.1907122e-09 -1.3817338e-09 2.8564935e-09 2.0973768e-09 -11.866514 0 Loop time of 1.24549 on 1 procs for 706 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8662641706 -11.8665143279 -11.8665143279 Force two-norm initial, final = 0.073498 1.26973e-11 Force max component initial, final = 0.0681907 2.4507e-12 Final line search alpha, max atom move = 0.5 1.22535e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 80.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057409 | 0.057409 | 0.057409 | 0.0 | 4.61 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1865 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042341 -11.863337 -11.863337 37.757775 -13.151962 9.7586029 116.66669 -11.863337 0 1042400 -11.863484 -11.863484 -1.4652697 5.7106705 -3.5410325 -6.565447 -11.863484 0 1042500 -11.863485 -11.863485 -0.039850823 -0.16056003 0.02672851 0.014279052 -11.863485 0 1042600 -11.863485 -11.863485 0.077985693 0.068263628 0.034068687 0.13162476 -11.863485 0 1042700 -11.863485 -11.863485 0.0017799024 0.0017403746 0.0017810156 0.001818317 -11.863485 0 1042703 -11.863485 -11.863485 2.2821715e-05 8.2133305e-05 -9.5717446e-06 -4.0964149e-06 -11.863485 0 Loop time of 0.568447 on 1 procs for 362 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8633367618 -11.8634847319 -11.8634847319 Force two-norm initial, final = 0.0565402 8.67696e-07 Force max component initial, final = 0.0525415 1.67362e-07 Final line search alpha, max atom move = 0.5 8.36812e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 3.99 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.07 Other | | 0.0651 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042703 -11.861322 -11.861322 25.595601 -10.139822 6.8204678 80.106158 -11.861322 0 1042800 -11.861393 -11.861393 -0.047968016 0.20317806 -0.21638851 -0.13069359 -11.861393 0 1042900 -11.861393 -11.861393 -0.12579181 -0.042924931 -0.066911147 -0.26753934 -11.861393 0 1043000 -11.861393 -11.861393 -0.0021359059 -0.0071496592 0.0022911521 -0.0015492105 -11.861393 0 1043088 -11.861393 -11.861393 4.5155455e-05 4.1570537e-05 -2.0671194e-05 0.00011456702 -11.861393 0 Loop time of 0.641878 on 1 procs for 385 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 = -11.8613219217 -11.8613927954 -11.8613927954 Force two-norm initial, final = 0.0388664 1.86211e-07 Force max component initial, final = 0.0360845 5.16074e-08 Final line search alpha, max atom move = 1 5.16074e-08 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54119 | 0.54119 | 0.54119 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 3.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.07513 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1043088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043088 -11.860211 -11.860211 14.523928 -4.2229317 3.6310253 44.163692 -11.860211 0 1043100 -11.860229 -11.860229 1.8412349 2.5418951 17.819996 -14.838186 -11.860229 0 1043200 -11.860233 -11.860233 -0.021843217 0.031735345 -0.038419579 -0.058845417 -11.860233 0 1043300 -11.860233 -11.860233 -0.0065698353 -0.015128894 -0.0049387069 0.00035809472 -11.860233 0 1043400 -11.860233 -11.860233 -0.0021034441 -0.002906723 -0.0012902937 -0.0021133158 -11.860233 0 1043443 -11.860233 -11.860233 -4.556243e-07 4.4481439e-06 1.4426777e-05 -2.0241794e-05 -11.860233 0 Loop time of 0.610577 on 1 procs for 355 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 = -11.8602106846 -11.8602326953 -11.8602326953 Force two-norm initial, final = 0.021362 1.05637e-07 Force max component initial, final = 0.019897 2.39805e-08 Final line search alpha, max atom move = 0.5 1.19902e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51284 | 0.51284 | 0.51284 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.07 Other | | 0.07321 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043443 -11.859992 -11.859992 3.3391707 -0.56852761 1.2338144 9.3522254 -11.859992 0 1043500 -11.859993 -11.859993 -0.26296745 -0.31925149 -0.36583574 -0.10381513 -11.859993 0 1043600 -11.859993 -11.859993 -0.00043969146 -0.00026666728 0.0014089444 -0.0024613515 -11.859993 0 1043700 -11.859993 -11.859993 -9.0017118e-06 -2.9258823e-06 -1.2359436e-05 -1.1719817e-05 -11.859993 0 Loop time of 0.449408 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.859991808 -11.8599927945 -11.8599927945 Force two-norm initial, final = 0.00452565 1.14913e-08 Force max component initial, final = 0.00421383 5.5689e-09 Final line search alpha, max atom move = 1 5.5689e-09 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37862 | 0.37862 | 0.37862 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.87 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.07 Other | | 0.05303 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043700 -11.86067 -11.86067 -8.2197979 3.1026046 -2.2225234 -25.539475 -11.86067 0 1043800 -11.860677 -11.860677 -0.020032573 -0.023369732 -0.0026393727 -0.034088615 -11.860677 0 1043900 -11.860677 -11.860677 -7.3985036e-05 -6.7022995e-05 -0.00016950014 1.4568027e-05 -11.860677 0 1044000 -11.860677 -11.860677 -1.9909511e-07 -4.9519866e-07 -6.3411061e-07 5.3202395e-07 -11.860677 0 1044066 -11.860677 -11.860677 5.5069415e-09 5.8305433e-09 -8.4595209e-09 1.9149802e-08 -11.860677 0 Loop time of 0.610437 on 1 procs for 366 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8606697583 -11.8606771141 -11.8606771141 Force two-norm initial, final = 0.0123515 4.61662e-11 Force max component initial, final = 0.0115076 9.13932e-12 Final line search alpha, max atom move = 0.5 4.56966e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52632 | 0.52632 | 0.52632 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.49 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.06 Other | | 0.06233 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1044066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044066 -11.862244 -11.862244 -18.407025 7.2421864 -4.6596999 -57.803561 -11.862244 0 1044100 -11.862282 -11.862282 0.5106676 0.6306161 1.1748123 -0.27342562 -11.862282 0 1044200 -11.862284 -11.862284 -0.036674345 0.20121271 -0.14709122 -0.16414452 -11.862284 0 1044300 -11.862284 -11.862284 -0.0005264053 -0.00044714253 -0.0011446116 1.253826e-05 -11.862284 0 1044400 -11.862284 -11.862284 -4.8241758e-06 6.777997e-06 -2.7676549e-05 6.4260244e-06 -11.862284 0 1044411 -11.862284 -11.862284 3.1355187e-07 -5.3027876e-07 3.0226745e-06 -1.5517401e-06 -11.862284 0 Loop time of 0.54265 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.862243893 -11.8622838011 -11.8622838011 Force two-norm initial, final = 0.028041 4.31453e-09 Force max component initial, final = 0.0260437 1.36173e-09 Final line search alpha, max atom move = 1 1.36173e-09 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46159 | 0.46159 | 0.46159 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 3.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.07 Other | | 0.06002 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044411 -11.864724 -11.864724 -29.599188 9.8725169 -8.0206877 -90.649392 -11.864724 0 1044500 -11.864822 -11.864822 -3.1104109 -1.9146426 -1.7390538 -5.6775363 -11.864822 0 1044600 -11.864823 -11.864823 -0.34909906 0.033782437 0.20460655 -1.2856862 -11.864823 0 1044700 -11.864823 -11.864823 0.22615012 0.43734254 -0.097762453 0.33887026 -11.864823 0 1044800 -11.864823 -11.864823 0.00085883157 -0.0035973601 0.0050293173 0.0011445375 -11.864823 0 1044900 -11.864823 -11.864823 0.00030792519 0.00037194683 0.00013284766 0.00041898107 -11.864823 0 1045000 -11.864823 -11.864823 0.00015755657 -0.00014421664 3.4564274e-05 0.00058232206 -11.864823 0 1045100 -11.864823 -11.864823 3.6407903e-06 -4.1786178e-05 2.5001173e-05 2.7707376e-05 -11.864823 0 1045117 -11.864823 -11.864823 1.5144029e-08 -8.2776087e-07 2.4680364e-07 6.2638932e-07 -11.864823 0 Loop time of 1.04984 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8647243473 -11.8648232135 -11.8648232135 Force two-norm initial, final = 0.0438927 4.91558e-09 Force max component initial, final = 0.0408377 9.89587e-10 Final line search alpha, max atom move = 0.5 4.94794e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89871 | 0.89871 | 0.89871 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 3.73 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.111 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1045117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045117 -11.868119 -11.868119 -39.585632 12.678862 -10.112648 -121.32311 -11.868119 0 1045200 -11.8683 -11.8683 0.32263429 0.42730018 1.5846084 -1.0440057 -11.8683 0 1045300 -11.8683 -11.8683 -0.047878184 0.10976862 -0.15358448 -0.099818691 -11.8683 0 1045400 -11.8683 -11.8683 -0.034407044 -0.034352852 -0.041702076 -0.027166203 -11.8683 0 1045472 -11.8683 -11.8683 -7.1691772e-05 4.3709736e-05 -8.830655e-05 -0.0001704785 -11.8683 0 Loop time of 0.632135 on 1 procs for 355 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8681188729 -11.8683004767 -11.8683004767 Force two-norm initial, final = 0.0587329 1.92467e-06 Force max component initial, final = 0.0546457 4.15535e-07 Final line search alpha, max atom move = 0.5 2.07767e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 83.20 Neigh | 0.0094228 | 0.0094228 | 0.0094228 | 0.0 | 1.49 Comm | 0.032131 | 0.032131 | 0.032131 | 0.0 | 5.08 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.06 Other | | 0.06419 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 8 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045472 -11.872433 -11.872433 -48.664575 15.47835 -12.501319 -148.97076 -11.872433 0 1045500 -11.872692 -11.872692 1.9990508 25.665924 -19.13996 -0.52881145 -11.872692 0 1045600 -11.872715 -11.872715 0.75255152 0.95422316 0.93753428 0.36589711 -11.872715 0 1045700 -11.872715 -11.872715 0.022563718 0.0035239454 0.043726786 0.020440424 -11.872715 0 1045800 -11.872715 -11.872715 0.00033481734 -0.0014250722 0.0013326271 0.0010968971 -11.872715 0 1045900 -11.872715 -11.872715 -0.00019781486 -0.00018460734 -0.0001751242 -0.00023371305 -11.872715 0 1046000 -11.872715 -11.872715 1.873829e-06 1.2728664e-06 1.7316001e-06 2.6170205e-06 -11.872715 0 1046051 -11.872715 -11.872715 1.1600518e-06 1.3708355e-06 1.00492e-06 1.1043998e-06 -11.872715 0 Loop time of 0.905488 on 1 procs for 579 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 = -11.8724330184 -11.872714664 -11.872714664 Force two-norm initial, final = 0.07221 9.17116e-10 Force max component initial, final = 0.0670811 6.17058e-10 Final line search alpha, max atom move = 1 6.17058e-10 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7659 | 0.7659 | 0.7659 | 0.0 | 84.58 Neigh | 0.0079088 | 0.0079088 | 0.0079088 | 0.0 | 0.87 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 3.76 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.09686 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 6 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 : 1046051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046051 -11.87762 -11.87762 -56.789117 17.827458 -14.608035 -173.58677 -11.87762 0 1046100 -11.878 -11.878 4.1943013 15.752477 -4.4301899 1.2606168 -11.878 0 1046200 -11.878012 -11.878012 0.40973549 0.65540725 1.3860582 -0.81225895 -11.878012 0 1046300 -11.878013 -11.878013 0.29799055 -0.19984243 -0.21154881 1.3053629 -11.878013 0 1046400 -11.878013 -11.878013 0.058964749 -0.0949956 0.10579955 0.1660903 -11.878013 0 1046500 -11.878013 -11.878013 -0.00015869118 -4.6349874e-05 -0.015135609 0.014705885 -11.878013 0 1046600 -11.878013 -11.878013 0.0070391526 0.010225445 0.013361957 -0.0024699446 -11.878013 0 1046700 -11.878013 -11.878013 -0.0013493633 -0.00089744889 -0.0018078163 -0.0013428246 -11.878013 0 1046800 -11.878013 -11.878013 -1.1608424e-05 -5.1337939e-07 1.8235198e-06 -3.6135414e-05 -11.878013 0 1046900 -11.878013 -11.878013 3.9642746e-07 1.4568854e-07 2.5506776e-06 -1.5070838e-06 -11.878013 0 1046902 -11.878013 -11.878013 3.2664807e-07 2.9661761e-07 2.9445016e-08 6.5388158e-07 -11.878013 0 Loop time of 1.39417 on 1 procs for 851 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 = -11.8776196853 -11.8780127808 -11.8780127808 Force two-norm initial, final = 0.0842281 4.73495e-10 Force max component initial, final = 0.0781407 2.94354e-10 Final line search alpha, max atom move = 1 2.94354e-10 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 85.48 Neigh | 0.0099301 | 0.0099301 | 0.0099301 | 0.0 | 0.71 Comm | 0.049515 | 0.049515 | 0.049515 | 0.0 | 3.55 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1419 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 8 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 : 1046902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046902 -11.88357 -11.88357 -63.275685 19.083597 -16.21273 -192.69792 -11.88357 0 1047000 -11.884067 -11.884067 -0.65766912 -2.0413346 0.24931637 -0.18098908 -11.884067 0 1047100 -11.884068 -11.884068 0.59243591 1.5458163 -0.1858428 0.4173342 -11.884068 0 1047200 -11.884068 -11.884068 0.032638514 -0.066340564 -0.016496389 0.1807525 -11.884068 0 1047300 -11.884068 -11.884068 -0.0041336196 -0.0031241526 -0.003285915 -0.0059907913 -11.884068 0 1047400 -11.884068 -11.884068 -3.9234913e-05 -3.7595424e-05 -2.8691169e-05 -5.1418144e-05 -11.884068 0 1047500 -11.884068 -11.884068 -2.5630151e-08 -1.9152375e-08 -2.6873379e-08 -3.08647e-08 -11.884068 0 1047525 -11.884068 -11.884068 -2.819541e-10 -3.6452502e-09 2.0864265e-09 7.1296136e-10 -11.884068 0 Loop time of 1.16547 on 1 procs for 623 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.883569848 -11.8840682138 -11.8840682138 Force two-norm initial, final = 0.0935825 3.05631e-12 Force max component initial, final = 0.0867117 1.63949e-12 Final line search alpha, max atom move = 0.5 8.19746e-13 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97896 | 0.97896 | 0.97896 | 0.0 | 84.00 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 1.12 Comm | 0.04626 | 0.04626 | 0.04626 | 0.0 | 3.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.1264 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 10 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 : 1047525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047525 -11.890054 -11.890054 -67.175308 19.285206 -17.215439 -203.59569 -11.890054 0 1047600 -11.890619 -11.890619 0.67282888 0.93169828 0.92682253 0.15996583 -11.890619 0 1047700 -11.890619 -11.890619 0.85590161 0.88263336 0.50884654 1.1762249 -11.890619 0 1047800 -11.890619 -11.890619 0.0060612401 0.090508279 -0.034598851 -0.037725708 -11.890619 0 1047900 -11.890619 -11.890619 -0.010948414 -0.011451953 -0.012026029 -0.0093672591 -11.890619 0 1048000 -11.890619 -11.890619 -0.00031390638 5.6893444e-05 -0.00031063769 -0.00068797489 -11.890619 0 1048100 -11.890619 -11.890619 -7.2089257e-05 -1.1342439e-05 -4.4020003e-05 -0.00016090533 -11.890619 0 1048184 -11.890619 -11.890619 -9.1091023e-06 9.2283386e-07 -6.2987843e-06 -2.1951356e-05 -11.890619 0 Loop time of 1.28082 on 1 procs for 659 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 = -11.8900542936 -11.8906192699 -11.8906192699 Force two-norm initial, final = 0.0989321 1.15961e-08 Force max component initial, final = 0.0915777 9.87429e-09 Final line search alpha, max atom move = 1 9.87429e-09 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 85.94 Neigh | 0.013094 | 0.013094 | 0.013094 | 0.0 | 1.02 Comm | 0.039834 | 0.039834 | 0.039834 | 0.0 | 3.11 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.1263 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 10 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 : 1048184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048184 -11.896618 -11.896618 -67.982256 17.106297 -20.015433 -201.03763 -11.896618 0 1048200 -11.897104 -11.897104 -32.613506 -22.015091 -42.306403 -33.519025 -11.897104 0 1048300 -11.897173 -11.897173 0.17298307 0.56985366 0.79900236 -0.84990682 -11.897173 0 1048400 -11.897173 -11.897173 0.0048455707 -0.034322253 0.017460581 0.031398384 -11.897173 0 1048500 -11.897173 -11.897173 5.4500804e-05 0.00012025101 0.00021510787 -0.00017185647 -11.897173 0 1048539 -11.897173 -11.897173 2.2199681e-07 -6.630829e-06 9.9813134e-06 -2.684494e-06 -11.897173 0 Loop time of 0.561229 on 1 procs for 355 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 = -11.8966179922 -11.8971734126 -11.8971734126 Force two-norm initial, final = 0.0977868 3.18053e-08 Force max component initial, final = 0.0903889 5.72102e-09 Final line search alpha, max atom move = 0.5 2.86051e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46397 | 0.46397 | 0.46397 | 0.0 | 82.67 Neigh | 0.015308 | 0.015308 | 0.015308 | 0.0 | 2.73 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 3.84 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Other | | 0.05994 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 13 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 : 1048539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048539 -11.902511 -11.902511 -59.463893 14.604838 -17.489118 -175.5074 -11.902511 0 1048600 -11.902931 -11.902931 -6.8743935 -0.093363668 -14.781886 -5.7479311 -11.902931 0 1048700 -11.902937 -11.902937 0.76153279 0.91023797 1.2258101 0.14855028 -11.902937 0 1048800 -11.902937 -11.902937 0.0023092365 0.0058924515 0.0066671009 -0.0056318429 -11.902937 0 1048894 -11.902937 -11.902937 -9.7688957e-07 0.00026516536 -0.00024113656 -2.6959474e-05 -11.902937 0 Loop time of 0.561753 on 1 procs for 355 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 = -11.9025107609 -11.9029374687 -11.9029374687 Force two-norm initial, final = 0.0854649 3.28051e-07 Force max component initial, final = 0.0788779 1.19114e-07 Final line search alpha, max atom move = 0.5 5.9557e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46667 | 0.46667 | 0.46667 | 0.0 | 83.07 Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 2.53 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.80 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.05912 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 13 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 : 1048894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048894 -11.906698 -11.906698 -40.882503 10.889349 -12.636947 -120.89991 -11.906698 0 1048900 -11.906834 -11.906834 -20.904752 -7.5185756 -46.152671 -9.0430088 -11.906834 0 1049000 -11.906899 -11.906899 0.60157171 -0.24090148 2.9629013 -0.91728467 -11.906899 0 1049100 -11.9069 -11.9069 0.015904609 -0.034630607 0.055030302 0.027314132 -11.9069 0 1049200 -11.9069 -11.9069 0.0022928833 0.0083407735 -0.0061655104 0.0047033869 -11.9069 0 1049300 -11.9069 -11.9069 4.7681885e-05 0.00011284916 -5.5266591e-06 3.5723152e-05 -11.9069 0 1049400 -11.9069 -11.9069 6.7357764e-07 -1.5758165e-06 1.784718e-06 1.8118314e-06 -11.9069 0 1049500 -11.9069 -11.9069 2.2119303e-08 3.5279861e-08 -2.7463383e-08 5.8541429e-08 -11.9069 0 1049600 -11.9069 -11.9069 4.5950014e-11 3.6680917e-10 -1.9537372e-10 -3.3585408e-11 -11.9069 0 1049685 -11.9069 -11.9069 1.4173013e-10 -5.7031284e-10 9.369084e-10 5.8594814e-11 -11.9069 0 Loop time of 1.23141 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9066982463 -11.9068997095 -11.9068997095 Force two-norm initial, final = 0.0590294 5.31382e-13 Force max component initial, final = 0.0543168 4.20854e-13 Final line search alpha, max atom move = 1 4.20854e-13 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 84.83 Neigh | 0.0031281 | 0.0031281 | 0.0031281 | 0.0 | 0.25 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 3.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.07 Other | | 0.1358 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1049685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049685 -11.908097 -11.908097 -13.086972 4.6987942 -5.4147855 -38.544925 -11.908097 0 1049700 -11.908114 -11.908114 -1.919789 -2.6691598 -3.1880981 0.097890803 -11.908114 0 1049800 -11.908117 -11.908117 -0.064533108 -0.09575865 0.041972075 -0.13981275 -11.908117 0 1049900 -11.908117 -11.908117 -0.022791857 0.014577619 0.0075028509 -0.090456042 -11.908117 0 1050000 -11.908117 -11.908117 -0.0010668891 0.0038417071 -0.005443314 -0.0015990605 -11.908117 0 1050100 -11.908117 -11.908117 7.3413007e-05 2.9251664e-05 0.00011461523 7.6372126e-05 -11.908117 0 1050200 -11.908117 -11.908117 -1.5351172e-05 -3.469383e-05 -5.2022732e-06 -6.1574112e-06 -11.908117 0 1050300 -11.908117 -11.908117 -1.2302644e-07 -3.871962e-06 3.7636675e-06 -2.6078477e-07 -11.908117 0 1050358 -11.908117 -11.908117 5.6354359e-07 -7.792198e-07 1.7025297e-06 7.6732091e-07 -11.908117 0 Loop time of 1.03162 on 1 procs for 673 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9080971451 -11.9081169565 -11.9081169565 Force two-norm initial, final = 0.0189523 9.39757e-10 Force max component initial, final = 0.0173132 7.64689e-10 Final line search alpha, max atom move = 1 7.64689e-10 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87971 | 0.87971 | 0.87971 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 3.75 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.1123 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050358 -11.906196 -11.906196 21.312381 -1.1283372 4.0282972 61.037182 -11.906196 0 1050400 -11.906242 -11.906242 0.19101537 0.95344392 0.38220313 -0.76260094 -11.906242 0 1050500 -11.906243 -11.906243 0.0033388731 -0.011880842 0.056313669 -0.034416208 -11.906243 0 1050525 -11.906243 -11.906243 -0.0038173194 -0.00048898442 -0.0020178255 -0.0089451482 -11.906243 0 Loop time of 0.253065 on 1 procs for 167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9061963769 -11.9062430074 -11.9062430074 Force two-norm initial, final = 0.0296101 4.69765e-06 Force max component initial, final = 0.0274141 4.0175e-06 Final line search alpha, max atom move = 1 4.0175e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21581 | 0.21581 | 0.21581 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095537 | 0.0095537 | 0.0095537 | 0.0 | 3.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.06 Other | | 0.02749 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050525 -11.901469 -11.901469 50.984526 -10.676376 12.213231 151.41672 -11.901469 0 1050600 -11.901741 -11.901741 1.8780886 2.8296498 -0.10221765 2.9068337 -11.901741 0 1050700 -11.901745 -11.901745 0.041960133 0.09025027 0.02209108 0.013539049 -11.901745 0 1050800 -11.901745 -11.901745 -0.0041196637 -0.0048280963 -0.0039838286 -0.0035470663 -11.901745 0 1050880 -11.901745 -11.901745 -3.6176862e-07 5.027611e-05 -5.6414989e-05 5.0535725e-06 -11.901745 0 Loop time of 0.565711 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.901468923 -11.9017453535 -11.9017453535 Force two-norm initial, final = 0.0737532 1.23993e-07 Force max component initial, final = 0.0680144 2.53461e-08 Final line search alpha, max atom move = 0.5 1.26731e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48283 | 0.48283 | 0.48283 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.68 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.07 Other | | 0.06156 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050880 -11.895082 -11.895082 73.198375 -15.852759 17.565016 217.88287 -11.895082 0 1050900 -11.895561 -11.895561 -2.4056667 -7.199661 -2.009628 1.992289 -11.895561 0 1051000 -11.895617 -11.895617 -0.31518916 -0.030481959 0.34191837 -1.2570039 -11.895617 0 1051100 -11.895617 -11.895617 -0.092360612 0.11493361 -0.11463181 -0.27738364 -11.895617 0 1051200 -11.895617 -11.895617 0.19975285 -0.037021906 0.11488627 0.52139418 -11.895617 0 1051300 -11.895617 -11.895617 -0.028472143 -0.019783211 -0.024146925 -0.041486293 -11.895617 0 1051400 -11.895617 -11.895617 -3.6354166e-05 -2.660375e-05 -2.0274276e-05 -6.2184472e-05 -11.895617 0 1051500 -11.895617 -11.895617 -2.6999442e-06 6.4051661e-08 4.5811405e-06 -1.2745025e-05 -11.895617 0 1051562 -11.895617 -11.895617 -8.8779346e-08 -1.2658203e-07 -1.259469e-07 -1.3809118e-08 -11.895617 0 Loop time of 1.10911 on 1 procs for 682 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 = -11.8950820537 -11.8956171224 -11.8956171224 Force two-norm initial, final = 0.105858 9.65109e-11 Force max component initial, final = 0.0978954 5.69029e-11 Final line search alpha, max atom move = 1 5.69029e-11 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9486 | 0.9486 | 0.9486 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 3.83 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.1171 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051562 -11.888184 -11.888184 83.099392 -18.562767 20.941951 246.91899 -11.888184 0 1051600 -11.888828 -11.888828 -7.5061551 8.3377212 -21.690504 -9.1656822 -11.888828 0 1051700 -11.888851 -11.888851 -0.81468219 -0.61611282 0.38609663 -2.2140304 -11.888851 0 1051800 -11.888852 -11.888852 -0.46359 -0.88231345 -1.0557138 0.54725722 -11.888852 0 1051900 -11.888853 -11.888853 -0.44679617 -0.31612844 -0.56412096 -0.46013911 -11.888853 0 1052000 -11.888853 -11.888853 -0.14548998 -0.1566698 -0.12670578 -0.15309435 -11.888853 0 1052100 -11.888853 -11.888853 -0.133152 -0.052968185 -0.17111288 -0.17537495 -11.888853 0 1052200 -11.888853 -11.888853 -0.044074906 -0.038585562 -0.026794091 -0.066845063 -11.888853 0 1052300 -11.888853 -11.888853 -0.003650144 0.0018856057 -0.0076591208 -0.0051769167 -11.888853 0 1052374 -11.888853 -11.888853 -0.0010733811 -0.00098548878 -0.0012384949 -0.00099615949 -11.888853 0 Loop time of 1.32309 on 1 procs for 812 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 = -11.8881836903 -11.8888531673 -11.8888531673 Force two-norm initial, final = 0.11995 1.29219e-06 Force max component initial, final = 0.110983 5.56865e-07 Final line search alpha, max atom move = 1 5.56865e-07 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1331 | 1.1331 | 1.1331 | 0.0 | 85.64 Neigh | 0.0050406 | 0.0050406 | 0.0050406 | 0.0 | 0.38 Comm | 0.047508 | 0.047508 | 0.047508 | 0.0 | 3.59 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.1365 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 5 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 : 1052374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052374 -11.881523 -11.881523 81.998854 -22.086156 20.625321 247.4574 -11.881523 0 1052400 -11.882139 -11.882139 -12.280964 -13.076834 5.2125257 -28.978584 -11.882139 0 1052500 -11.882183 -11.882183 -1.7223689 -3.9072903 -4.2846584 3.0248418 -11.882183 0 1052600 -11.882186 -11.882186 -0.27107793 -0.10919988 -0.45562755 -0.24840636 -11.882186 0 1052700 -11.882186 -11.882186 0.0024849349 0.0029246497 -0.0034890998 0.0080192549 -11.882186 0 1052800 -11.882186 -11.882186 0.00010183157 0.00012612119 4.2097798e-05 0.00013727572 -11.882186 0 1052801 -11.882186 -11.882186 -4.7076005e-05 -4.6643197e-05 -7.4870939e-05 -1.971388e-05 -11.882186 0 Loop time of 0.718252 on 1 procs for 427 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 = -11.8815225744 -11.8821860075 -11.8821860075 Force two-norm initial, final = 0.120237 6.35075e-08 Force max component initial, final = 0.111272 3.3679e-08 Final line search alpha, max atom move = 1 3.3679e-08 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59052 | 0.59052 | 0.59052 | 0.0 | 82.22 Neigh | 0.012771 | 0.012771 | 0.012771 | 0.0 | 1.78 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 5.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.06 Other | | 0.07316 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 1052801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052801 -11.875508 -11.875508 76.692682 -21.0428 18.371315 232.74953 -11.875508 0 1052900 -11.876081 -11.876081 0.21344528 3.5557628 -1.7242033 -1.1912237 -11.876081 0 1053000 -11.876082 -11.876082 0.11107164 0.037998174 0.25329045 0.041926286 -11.876082 0 1053100 -11.876082 -11.876082 0.017908084 0.014307623 -0.0880839 0.12750053 -11.876082 0 1053200 -11.876082 -11.876082 0.010914467 0.0030633508 0.049033708 -0.019353659 -11.876082 0 1053300 -11.876082 -11.876082 0.0034799401 -0.0082315896 0.015048362 0.0036230478 -11.876082 0 1053400 -11.876082 -11.876082 -0.0080845835 -0.013175275 -0.0039384579 -0.0071400181 -11.876082 0 1053445 -11.876082 -11.876082 0.00010963714 0.0047902812 -0.0060665716 0.0016052018 -11.876082 0 Loop time of 1.31232 on 1 procs for 644 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8755080064 -11.8760820149 -11.8760820149 Force two-norm initial, final = 0.112806 5.17298e-06 Force max component initial, final = 0.104704 2.73009e-06 Final line search alpha, max atom move = 1 2.73009e-06 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 85.18 Neigh | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.18 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 4.20 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.1361 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 2 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 : 1053445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053445 -11.870332 -11.870332 66.517001 -19.378519 16.033096 202.89642 -11.870332 0 1053500 -11.870768 -11.870768 3.0879263 2.1319032 1.3547774 5.7770981 -11.870768 0 1053600 -11.870774 -11.870774 -0.07445454 0.17806316 -0.082344408 -0.31908237 -11.870774 0 1053700 -11.870774 -11.870774 -0.071612937 -0.022858057 -0.092342176 -0.099638578 -11.870774 0 1053800 -11.870774 -11.870774 -0.00016407216 -7.9220725e-05 -0.00033373272 -7.9263049e-05 -11.870774 0 1053900 -11.870774 -11.870774 0.00039492118 0.00024230718 0.0005719646 0.00037049177 -11.870774 0 1054000 -11.870774 -11.870774 -7.014622e-06 4.1225181e-06 -1.4316914e-05 -1.084947e-05 -11.870774 0 1054100 -11.870774 -11.870774 2.2221118e-06 -4.2530477e-06 3.8996231e-06 7.0197599e-06 -11.870774 0 1054151 -11.870774 -11.870774 1.0681528e-09 -2.4915365e-09 5.9423166e-10 5.1017632e-09 -11.870774 0 Loop time of 1.17465 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8703320564 -11.8707738019 -11.8707738019 Force two-norm initial, final = 0.0983757 2.01368e-11 Force max component initial, final = 0.0913127 4.66697e-12 Final line search alpha, max atom move = 0.5 2.33348e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9955 | 0.9955 | 0.9955 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 3.76 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.07 Other | | 0.134 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 1054151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054151 -11.866056 -11.866056 54.825537 -17.795142 13.033517 169.23824 -11.866056 0 1054200 -11.866359 -11.866359 -1.5051839 -5.8980831 2.7007404 -1.3182091 -11.866359 0 1054300 -11.866365 -11.866365 -0.14406168 -0.22000668 -0.10676548 -0.10541289 -11.866365 0 1054400 -11.866366 -11.866366 -0.028891041 -0.0028933426 -0.017519053 -0.066260727 -11.866366 0 1054500 -11.866366 -11.866366 -0.0040266411 0.0029130745 -0.0077403866 -0.0072526112 -11.866366 0 1054540 -11.866366 -11.866366 -9.4384282e-05 0.00029112652 -0.00062347925 4.919988e-05 -11.866366 0 Loop time of 0.661668 on 1 procs for 389 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 = -11.8660556433 -11.8663655256 -11.8663655256 Force two-norm initial, final = 0.0820544 9.09401e-07 Force max component initial, final = 0.0761937 2.80782e-07 Final line search alpha, max atom move = 0.5 1.40391e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5541 | 0.5541 | 0.5541 | 0.0 | 83.74 Neigh | 0.0062668 | 0.0062668 | 0.0062668 | 0.0 | 0.95 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 3.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.07 Other | | 0.07541 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 4 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 : 1054540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054540 -11.862701 -11.862701 43.00641 -14.400252 9.9428551 133.47663 -11.862701 0 1054600 -11.862894 -11.862894 2.3448141 1.2838098 3.0110455 2.739587 -11.862894 0 1054700 -11.862896 -11.862896 1.2466642 0.39983196 1.86308 1.4770806 -11.862896 0 1054800 -11.862896 -11.862896 0.4194433 0.17590046 0.66937785 0.4130516 -11.862896 0 1054900 -11.862896 -11.862896 0.050157283 0.052886597 0.040223906 0.057361347 -11.862896 0 1055000 -11.862896 -11.862896 -0.0012849808 -0.0033532602 0.00031037396 -0.00081205609 -11.862896 0 1055100 -11.862896 -11.862896 -2.9435849e-05 5.894386e-06 -7.1878564e-06 -8.7014075e-05 -11.862896 0 1055200 -11.862896 -11.862896 -1.0970143e-07 -2.1596954e-07 -9.6520957e-08 -1.6613784e-08 -11.862896 0 1055300 -11.862896 -11.862896 2.0216286e-08 2.1438032e-08 1.8874176e-08 2.033665e-08 -11.862896 0 1055386 -11.862896 -11.862896 3.1940522e-10 -1.575724e-10 5.3169351e-10 5.8409453e-10 -11.862896 0 Loop time of 1.20856 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 = -11.8627012656 -11.8628958249 -11.8628958249 Force two-norm initial, final = 0.0646777 4.01375e-13 Force max component initial, final = 0.0601127 2.63052e-13 Final line search alpha, max atom move = 1 2.63052e-13 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 3.78 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.1268 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055386 -11.860257 -11.860257 30.789282 -11.731923 7.1316521 96.968118 -11.860257 0 1055400 -11.860345 -11.860345 -5.8086583 -7.0822308 -18.07272 7.7289755 -11.860345 0 1055500 -11.86036 -11.86036 -1.0200186 -1.7831153 -0.55550997 -0.72143045 -11.86036 0 1055600 -11.860361 -11.860361 -0.11355531 -0.33464583 -0.15913066 0.15311056 -11.860361 0 1055700 -11.860361 -11.860361 8.1994302e-05 -0.077552542 0.041208999 0.036589526 -11.860361 0 1055800 -11.860361 -11.860361 -0.0096409214 -0.013360351 -0.0034354117 -0.012127001 -11.860361 0 1055900 -11.860361 -11.860361 -1.4181774e-05 5.2777276e-05 -9.6588741e-05 1.266143e-06 -11.860361 0 1056000 -11.860361 -11.860361 6.1664854e-06 -5.4584674e-06 1.2865852e-05 1.1092071e-05 -11.860361 0 1056083 -11.860361 -11.860361 5.1719325e-07 2.3056351e-08 1.6162211e-06 -8.7697734e-08 -11.860361 0 Loop time of 0.951091 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8602565332 -11.860360796 -11.860360796 Force two-norm initial, final = 0.0470324 7.35058e-10 Force max component initial, final = 0.043682 7.28197e-10 Final line search alpha, max atom move = 1 7.28197e-10 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81651 | 0.81651 | 0.81651 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03606 | 0.03606 | 0.03606 | 0.0 | 3.79 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.07 Other | | 0.09757 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1056083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056083 -11.858713 -11.858713 20.060511 -7.0413475 4.982758 62.240122 -11.858713 0 1056100 -11.858752 -11.858752 -5.8678211 -2.2200804 -7.0766194 -8.3067635 -11.858752 0 1056200 -11.858756 -11.858756 -0.12744197 0.0074349236 -0.18806305 -0.2016978 -11.858756 0 1056300 -11.858756 -11.858756 -0.050336237 -0.097864567 -0.030979074 -0.022165071 -11.858756 0 1056400 -11.858756 -11.858756 -0.0068137693 -0.0054692408 0.0039461521 -0.018918219 -11.858756 0 1056500 -11.858756 -11.858756 -0.00050913866 0.00012850988 -0.0018141882 0.00015826236 -11.858756 0 1056600 -11.858756 -11.858756 -0.00058732739 -0.00069942744 -0.00024927469 -0.00081328004 -11.858756 0 1056700 -11.858756 -11.858756 1.8258066e-05 -6.5148989e-05 0.0001098777 1.0045485e-05 -11.858756 0 1056800 -11.858756 -11.858756 1.3475628e-06 2.3594403e-06 2.6885239e-07 1.4143957e-06 -11.858756 0 1056900 -11.858756 -11.858756 2.1946658e-08 -3.4046521e-07 3.4418488e-07 6.2120307e-08 -11.858756 0 1056912 -11.858756 -11.858756 1.0916925e-07 -4.3589919e-08 2.8501026e-07 8.6087414e-08 -11.858756 0 Loop time of 1.19736 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8587134267 -11.8587560878 -11.8587560878 Force two-norm initial, final = 0.0301119 1.59095e-10 Force max component initial, final = 0.0280431 1.2843e-10 Final line search alpha, max atom move = 1 1.2843e-10 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 3.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.07 Other | | 0.1275 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056912 -11.85806 -11.85806 8.7844863 -2.0663427 1.9906988 26.429103 -11.85806 0 1057000 -11.858068 -11.858068 -0.040058433 -0.10006367 -0.13470127 0.11458964 -11.858068 0 1057100 -11.858068 -11.858068 -0.031077897 -0.025425738 -0.034559101 -0.03324885 -11.858068 0 1057200 -11.858068 -11.858068 -3.4182944e-05 0.00012088698 2.0768153e-05 -0.00024420397 -11.858068 0 1057273 -11.858068 -11.858068 -8.3832165e-08 -8.7850611e-09 2.7081821e-07 -5.1352964e-07 -11.858068 0 Loop time of 0.510828 on 1 procs for 361 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8580597549 -11.8580676544 -11.8580676544 Force two-norm initial, final = 0.0127519 3.16997e-08 Force max component initial, final = 0.0119095 7.43074e-09 Final line search alpha, max atom move = 0.5 3.71537e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43528 | 0.43528 | 0.43528 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 3.90 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.07 Other | | 0.05522 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057273 -11.858292 -11.858292 -2.8356618 0.65742606 -0.33244625 -8.8319652 -11.858292 0 1057300 -11.858292 -11.858292 -0.097874313 0.35419024 -0.33977251 -0.30804067 -11.858292 0 1057400 -11.858292 -11.858292 -0.00013393712 5.1825144e-05 -8.9649548e-05 -0.00036398697 -11.858292 0 1057500 -11.858292 -11.858292 -2.4624217e-05 -4.1063651e-05 -1.9804334e-05 -1.3004665e-05 -11.858292 0 1057600 -11.858292 -11.858292 -6.3999337e-08 -2.2974508e-07 1.4164079e-08 2.3582992e-08 -11.858292 0 1057634 -11.858292 -11.858292 1.6749928e-09 1.3985916e-10 2.2648764e-09 2.6202427e-09 -11.858292 0 Loop time of 0.509353 on 1 procs for 361 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8582916199 -11.8582924261 -11.8582924261 Force two-norm initial, final = 0.00421773 4.20144e-12 Force max component initial, final = 0.00398008 1.1808e-12 Final line search alpha, max atom move = 0.5 5.904e-13 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43529 | 0.43529 | 0.43529 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 3.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.07 Other | | 0.0541 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057634 -11.859411 -11.859411 -12.88941 5.6525094 -3.0326991 -41.288039 -11.859411 0 1057700 -11.859431 -11.859431 0.91814439 -0.23696166 -0.1609141 3.1523089 -11.859431 0 1057800 -11.859431 -11.859431 0.06326988 0.11580902 0.10960533 -0.035604715 -11.859431 0 1057900 -11.859431 -11.859431 0.015469359 0.0020127956 0.0044285544 0.039966728 -11.859431 0 1058000 -11.859431 -11.859431 9.8115005e-05 -0.00056607331 0.00059799248 0.00026242585 -11.859431 0 1058100 -11.859431 -11.859431 -1.3050626e-05 8.430197e-06 -2.6394143e-05 -2.1187931e-05 -11.859431 0 1058200 -11.859431 -11.859431 1.9018425e-05 6.3856224e-06 3.1045442e-05 1.9624211e-05 -11.859431 0 1058241 -11.859431 -11.859431 2.4312109e-06 6.6077802e-07 6.2658435e-06 3.6701124e-07 -11.859431 0 Loop time of 0.864348 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8594108151 -11.859431047 -11.859431047 Force two-norm initial, final = 0.0200497 3.18352e-09 Force max component initial, final = 0.0186059 2.82341e-09 Final line search alpha, max atom move = 1 2.82341e-09 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73817 | 0.73817 | 0.73817 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032993 | 0.032993 | 0.032993 | 0.0 | 3.82 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.09242 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1058241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058241 -11.861421 -11.861421 -23.517989 8.7913707 -5.4216872 -73.92365 -11.861421 0 1058300 -11.861486 -11.861486 0.24107503 -0.17209409 0.5433643 0.35195488 -11.861486 0 1058400 -11.861487 -11.861487 0.0028010523 -0.011360917 -0.019650865 0.039414939 -11.861487 0 1058500 -11.861487 -11.861487 0.0001130287 2.2210749e-05 0.00011758695 0.00019928841 -11.861487 0 1058600 -11.861487 -11.861487 -6.8891422e-06 6.203953e-06 -1.7110639e-05 -9.7607408e-06 -11.861487 0 1058631 -11.861487 -11.861487 1.5855533e-06 -3.9540929e-10 3.0361934e-06 1.7208621e-06 -11.861487 0 Loop time of 0.618534 on 1 procs for 390 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 = -11.8614213692 -11.8614871558 -11.8614871558 Force two-norm initial, final = 0.0358148 1.58489e-09 Force max component initial, final = 0.0333099 1.36791e-09 Final line search alpha, max atom move = 1 1.36791e-09 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52529 | 0.52529 | 0.52529 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 4.06 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.07 Other | | 0.06762 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058631 -11.864337 -11.864337 -34.520301 11.13237 -8.5201364 -106.17314 -11.864337 0 1058700 -11.864474 -11.864474 -1.9853301 3.0384259 -7.7883811 -1.2060351 -11.864474 0 1058800 -11.864474 -11.864474 -0.28724717 -0.42643326 -0.37447989 -0.060828378 -11.864474 0 1058900 -11.864474 -11.864474 0.05348026 0.040005937 0.044475342 0.075959502 -11.864474 0 1059000 -11.864474 -11.864474 0.062246451 -0.10515414 0.18227672 0.10961677 -11.864474 0 1059100 -11.864474 -11.864474 0.0034052876 0.0012245339 0.01083294 -0.001841611 -11.864474 0 1059200 -11.864474 -11.864474 -0.00020123214 -0.00024825393 -0.00018346037 -0.00017198214 -11.864474 0 1059233 -11.864474 -11.864474 -2.9064868e-05 0.00014423952 -0.00016463507 -6.6799058e-05 -11.864474 0 Loop time of 1.01311 on 1 procs for 602 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 = -11.8643371094 -11.864474101 -11.864474101 Force two-norm initial, final = 0.0513627 1.06725e-07 Force max component initial, final = 0.047834 7.41576e-08 Final line search alpha, max atom move = 1 7.41576e-08 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85552 | 0.85552 | 0.85552 | 0.0 | 84.44 Neigh | 0.0070744 | 0.0070744 | 0.0070744 | 0.0 | 0.70 Comm | 0.037554 | 0.037554 | 0.037554 | 0.0 | 3.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.1122 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 6 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 : 1059233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059233 -11.868171 -11.868171 -44.105496 13.879435 -10.102929 -136.09299 -11.868171 0 1059300 -11.868399 -11.868399 0.19045048 -9.4564757 6.2931067 3.7347204 -11.868399 0 1059400 -11.868401 -11.868401 -0.33943326 -0.28625115 -0.42910466 -0.30294398 -11.868401 0 1059481 -11.868401 -11.868401 0.0026690584 0.0012449916 0.0040635809 0.0026986027 -11.868401 0 Loop time of 0.378686 on 1 procs for 248 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 = -11.8681706191 -11.8684011741 -11.8684011741 Force two-norm initial, final = 0.0658317 2.96129e-06 Force max component initial, final = 0.0612998 1.82986e-06 Final line search alpha, max atom move = 1 1.82986e-06 Iterations, force evaluations = 248 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31362 | 0.31362 | 0.31362 | 0.0 | 82.82 Neigh | 0.0091727 | 0.0091727 | 0.0091727 | 0.0 | 2.42 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 3.93 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.07 Other | | 0.04067 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 9 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 : 1059481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059481 -11.872917 -11.872917 -53.328269 15.493616 -12.661827 -162.8166 -11.872917 0 1059500 -11.87321 -11.87321 -0.96197962 1.9802348 2.269742 -7.1359156 -11.87321 0 1059600 -11.873253 -11.873253 0.067940318 -2.6788388 1.2876133 1.5950464 -11.873253 0 1059700 -11.873256 -11.873256 0.0098875541 0.022799029 -0.0023620938 0.0092257272 -11.873256 0 1059800 -11.873256 -11.873256 0.00042201142 0.0011086031 0.0013804498 -0.0012230187 -11.873256 0 1059836 -11.873256 -11.873256 -6.8182726e-06 0.00012727645 -0.0001464927 -1.2385664e-06 -11.873256 0 Loop time of 0.537958 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8729167302 -11.8732561308 -11.8732561308 Force two-norm initial, final = 0.0788317 3.58057e-07 Force max component initial, final = 0.0733153 7.06443e-08 Final line search alpha, max atom move = 0.5 3.53222e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44946 | 0.44946 | 0.44946 | 0.0 | 83.55 Neigh | 0.0093019 | 0.0093019 | 0.0093019 | 0.0 | 1.73 Comm | 0.020887 | 0.020887 | 0.020887 | 0.0 | 3.88 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.05784 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 8 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 : 1059836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059836 -11.878513 -11.878513 -60.798213 17.603983 -14.157334 -185.84129 -11.878513 0 1059900 -11.878964 -11.878964 -0.016412447 -5.2015012 -0.29469628 5.4469601 -11.878964 0 1060000 -11.878968 -11.878968 0.28754396 0.69175594 0.2165138 -0.045637848 -11.878968 0 1060100 -11.878968 -11.878968 0.021883336 0.028428833 0.023451766 0.013769407 -11.878968 0 1060200 -11.878968 -11.878968 -0.0010235283 -0.0059293443 -0.0026551387 0.0055138981 -11.878968 0 1060300 -11.878968 -11.878968 -0.00031729035 -1.8012373e-05 0.00031768992 -0.0012515486 -11.878968 0 1060400 -11.878968 -11.878968 4.0279115e-06 -1.7476885e-05 1.2619455e-06 2.8298674e-05 -11.878968 0 1060500 -11.878968 -11.878968 -1.544066e-07 -1.3019728e-07 -5.4708614e-09 -3.2755166e-07 -11.878968 0 1060542 -11.878968 -11.878968 4.1242879e-10 -3.8665336e-09 8.0476296e-09 -2.9438097e-09 -11.878968 0 Loop time of 1.04142 on 1 procs for 706 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 = -11.8785132637 -11.878967691 -11.878967691 Force two-norm initial, final = 0.0900715 4.29971e-11 Force max component initial, final = 0.083654 9.70874e-12 Final line search alpha, max atom move = 0.5 4.85437e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87986 | 0.87986 | 0.87986 | 0.0 | 84.49 Neigh | 0.0079181 | 0.0079181 | 0.0079181 | 0.0 | 0.76 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.1125 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 7 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 : 1060542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060542 -11.884821 -11.884821 -67.403615 17.693665 -15.297844 -204.60667 -11.884821 0 1060600 -11.88537 -11.88537 0.98621743 12.029312 -8.2469291 -0.82373052 -11.88537 0 1060700 -11.885377 -11.885377 -0.30515828 -1.2812006 -0.10162143 0.46734716 -11.885377 0 1060800 -11.885377 -11.885377 0.016134256 0.011708778 0.0027357944 0.033958196 -11.885377 0 1060900 -11.885377 -11.885377 -2.6675238e-06 0.00014656128 0.0001507504 -0.00030531425 -11.885377 0 1060987 -11.885377 -11.885377 -5.9551736e-05 0.00010807689 0.00024081741 -0.00052754951 -11.885377 0 Loop time of 0.727734 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8848213969 -11.8853772958 -11.8853772958 Force two-norm initial, final = 0.0990928 2.70625e-07 Force max component initial, final = 0.0920645 2.37385e-07 Final line search alpha, max atom move = 1 2.37385e-07 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60088 | 0.60088 | 0.60088 | 0.0 | 82.57 Neigh | 0.015301 | 0.015301 | 0.015301 | 0.0 | 2.10 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 3.93 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.07 Other | | 0.08234 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 11 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 : 1060987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060987 -11.891556 -11.891556 -69.832251 16.806825 -16.436784 -209.86679 -11.891556 0 1061000 -11.892048 -11.892048 -35.431564 -42.405338 -50.607922 -13.281431 -11.892048 0 1061100 -11.892152 -11.892152 -0.54203695 3.0928706 -2.013199 -2.7057824 -11.892152 0 1061200 -11.892158 -11.892158 -2.2010894 -2.7559468 -2.0426804 -1.8046411 -11.892158 0 1061300 -11.892158 -11.892158 0.026471421 0.039899352 0.36198218 -0.32246727 -11.892158 0 1061400 -11.892158 -11.892158 -0.0023553876 -0.0012536692 -0.0044452204 -0.0013672733 -11.892158 0 1061500 -11.892158 -11.892158 -0.0002007657 -0.00011869088 -0.00062186462 0.00013825841 -11.892158 0 1061600 -11.892158 -11.892158 -1.0810784e-05 -2.4806689e-05 -3.0101199e-06 -4.6155445e-06 -11.892158 0 1061693 -11.892158 -11.892158 -1.1717779e-09 -2.1777548e-08 2.4893464e-08 -6.6312498e-09 -11.892158 0 Loop time of 1.02808 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8915555422 -11.8921584097 -11.8921584097 Force two-norm initial, final = 0.101821 1.24638e-10 Force max component initial, final = 0.0943904 2.37479e-11 Final line search alpha, max atom move = 0.5 1.1874e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85901 | 0.85901 | 0.85901 | 0.0 | 83.56 Neigh | 0.016705 | 0.016705 | 0.016705 | 0.0 | 1.62 Comm | 0.040003 | 0.040003 | 0.040003 | 0.0 | 3.89 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.1115 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 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 : 1061693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061693 -11.898169 -11.898169 -66.897252 15.027522 -16.415448 -199.30383 -11.898169 0 1061700 -11.898544 -11.898544 14.732292 24.187237 -16.971621 36.981259 -11.898544 0 1061800 -11.898722 -11.898722 -4.6274875 -4.1733272 -5.0927329 -4.6164023 -11.898722 0 1061900 -11.898723 -11.898723 0.023413216 -0.13769122 0.12860044 0.079330422 -11.898723 0 1062000 -11.898723 -11.898723 0.001663486 0.0051625822 -8.9886691e-06 -0.00016313548 -11.898723 0 1062100 -11.898723 -11.898723 -6.536752e-05 -0.00039955275 -0.0001885625 0.00039201269 -11.898723 0 1062200 -11.898723 -11.898723 2.5769616e-05 1.7292812e-05 -2.0640397e-05 8.0656432e-05 -11.898723 0 1062300 -11.898723 -11.898723 6.6358718e-07 5.261206e-07 5.4744116e-07 9.1719977e-07 -11.898723 0 1062400 -11.898723 -11.898723 -2.9709196e-09 -3.2230253e-09 1.8506934e-09 -7.540427e-09 -11.898723 0 1062429 -11.898723 -11.898723 2.0273071e-11 5.9417578e-10 -6.8636467e-11 -4.647201e-10 -11.898723 0 Loop time of 1.05575 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 = -11.8981693385 -11.898722883 -11.898722883 Force two-norm initial, final = 0.0968418 7.907e-13 Force max component initial, final = 0.0896006 2.66976e-13 Final line search alpha, max atom move = 1 2.66976e-13 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89168 | 0.89168 | 0.89168 | 0.0 | 84.46 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 0.95 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 3.82 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.07 Other | | 0.1128 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 9 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 : 1062429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062429 -11.903809 -11.903809 -56.781065 10.463014 -13.47104 -167.33517 -11.903809 0 1062500 -11.90419 -11.90419 -0.81407266 -1.2452121 0.14760573 -1.3446116 -11.90419 0 1062600 -11.904192 -11.904192 0.0095852606 -0.079152272 0.25852281 -0.15061476 -11.904192 0 1062700 -11.904192 -11.904192 0.006655481 0.021830983 0.011159836 -0.013024376 -11.904192 0 1062800 -11.904192 -11.904192 -0.00086116788 8.4999882e-05 -0.0027878533 0.00011934977 -11.904192 0 1062900 -11.904192 -11.904192 -5.045329e-05 6.3673769e-05 -0.00012109651 -9.3937127e-05 -11.904192 0 1063000 -11.904192 -11.904192 -8.3488361e-08 5.4359795e-08 -6.2685409e-08 -2.4213947e-07 -11.904192 0 1063012 -11.904192 -11.904192 -4.1312574e-08 -8.4565582e-08 2.1748903e-08 -6.1121041e-08 -11.904192 0 Loop time of 0.864238 on 1 procs for 583 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 = -11.9038090949 -11.9041921091 -11.9041921091 Force two-norm initial, final = 0.0812137 5.03192e-11 Force max component initial, final = 0.075198 3.79851e-11 Final line search alpha, max atom move = 1 3.79851e-11 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73659 | 0.73659 | 0.73659 | 0.0 | 85.23 Neigh | 0.0091097 | 0.0091097 | 0.0091097 | 0.0 | 1.05 Comm | 0.031068 | 0.031068 | 0.031068 | 0.0 | 3.59 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.08676 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 8 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 : 1063012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063012 -11.907375 -11.907375 -35.003454 5.0665985 -7.6981428 -102.37882 -11.907375 0 1063100 -11.907518 -11.907518 0.66724647 -0.32376803 1.26925 1.0562574 -11.907518 0 1063200 -11.907518 -11.907518 0.0015001524 0.047032354 -0.014819804 -0.027712093 -11.907518 0 1063300 -11.907518 -11.907518 0.0003452043 -0.00056670649 0.0005670035 0.0010353159 -11.907518 0 1063400 -11.907518 -11.907518 -3.375802e-05 -3.8126991e-07 -2.9322462e-05 -7.1570328e-05 -11.907518 0 1063472 -11.907518 -11.907518 1.4698016e-05 -1.9798047e-05 4.5097848e-05 1.8794246e-05 -11.907518 0 Loop time of 0.715763 on 1 procs for 460 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 = -11.9073751913 -11.9075177604 -11.9075177604 Force two-norm initial, final = 0.049741 2.45449e-08 Force max component initial, final = 0.0459926 2.02566e-08 Final line search alpha, max atom move = 1 2.02566e-08 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61157 | 0.61157 | 0.61157 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 3.73 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Other | | 0.07692 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063472 -11.907898 -11.907898 -3.8574696 -0.58589569 0.98881045 -11.975324 -11.907898 0 1063500 -11.9079 -11.9079 0.95473267 1.3373323 0.39953365 1.1273321 -11.9079 0 1063600 -11.9079 -11.9079 0.0041069974 -0.0047220653 0.014715494 0.0023275637 -11.9079 0 1063700 -11.9079 -11.9079 0.0031884416 0.005265688 0.0013871199 0.0029125169 -11.9079 0 1063800 -11.9079 -11.9079 3.3452548e-05 5.4219823e-05 -7.3202594e-05 0.00011934041 -11.9079 0 1063900 -11.9079 -11.9079 -5.81789e-07 -1.3773094e-06 -2.805864e-07 -8.7471202e-08 -11.9079 0 1063943 -11.9079 -11.9079 -1.7907377e-06 -2.1894753e-06 -2.053639e-06 -1.1290988e-06 -11.9079 0 Loop time of 0.764054 on 1 procs for 471 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 = -11.9078983105 -11.907900246 -11.907900246 Force two-norm initial, final = 0.00584547 1.48275e-09 Force max component initial, final = 0.00537876 9.83385e-10 Final line search alpha, max atom move = 1 9.83385e-10 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64475 | 0.64475 | 0.64475 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029683 | 0.029683 | 0.029683 | 0.0 | 3.88 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.07 Other | | 0.08896 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063943 -11.905166 -11.905166 29.635145 -8.006154 9.9377003 86.973887 -11.905166 0 1064000 -11.905256 -11.905256 -1.9402479 -1.8265943 -2.8650413 -1.1291081 -11.905256 0 1064100 -11.905259 -11.905259 -1.0177659 -1.3699903 -0.70679514 -0.97651215 -11.905259 0 1064200 -11.90526 -11.90526 -0.70253469 -0.1210823 -1.4694026 -0.51711914 -11.90526 0 1064300 -11.90526 -11.90526 -0.017380164 0.01287298 -0.045925645 -0.019087826 -11.90526 0 1064400 -11.90526 -11.90526 0.0030716467 0.0053930068 0.00047760556 0.0033443278 -11.90526 0 1064500 -11.90526 -11.90526 -2.5235247e-05 -2.6947999e-05 -3.7871305e-05 -1.0886438e-05 -11.90526 0 1064600 -11.90526 -11.90526 1.0908068e-09 -1.2206075e-08 -2.2715275e-09 1.7750023e-08 -11.90526 0 1064674 -11.90526 -11.90526 3.7548414e-10 2.7643098e-10 2.6169603e-10 5.8832541e-10 -11.90526 0 Loop time of 1.30666 on 1 procs for 731 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 = -11.9051662337 -11.9052602208 -11.9052602208 Force two-norm initial, final = 0.0425159 3.91862e-13 Force max component initial, final = 0.0390638 2.64232e-13 Final line search alpha, max atom move = 1 2.64232e-13 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 3.60 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1544 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064674 -11.899945 -11.899945 56.693917 -16.343348 17.132174 169.29293 -11.899945 0 1064700 -11.900256 -11.900256 -6.8958224 -38.590772 14.40605 3.4972546 -11.900256 0 1064800 -11.900288 -11.900288 -0.018251103 -0.14623139 -0.24773243 0.33921051 -11.900288 0 1064900 -11.900288 -11.900288 -0.09995947 -0.11775179 0.082042875 -0.26416949 -11.900288 0 1065000 -11.900288 -11.900288 -0.016208165 -0.023759093 -0.025237753 0.00037235166 -11.900288 0 1065078 -11.900288 -11.900288 -0.00012741484 -0.00014352824 -0.00013704074 -0.00010167554 -11.900288 0 Loop time of 0.552733 on 1 procs for 404 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 = -11.8999454107 -11.9002884249 -11.9002884249 Force two-norm initial, final = 0.082734 3.66897e-07 Force max component initial, final = 0.0760483 7.00542e-08 Final line search alpha, max atom move = 0.5 3.50271e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47205 | 0.47205 | 0.47205 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 3.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Other | | 0.05882 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1065078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065078 -11.893464 -11.893464 74.894175 -19.353655 21.576702 222.45948 -11.893464 0 1065100 -11.893963 -11.893963 -8.1588433 -21.271381 22.498809 -25.703958 -11.893963 0 1065200 -11.894025 -11.894025 -2.1350159 0.092036304 -1.6274139 -4.8696702 -11.894025 0 1065300 -11.894026 -11.894026 -0.52834606 -0.71105445 0.1923125 -1.0662962 -11.894026 0 1065400 -11.894026 -11.894026 0.10717526 0.33675493 -0.026172832 0.01094367 -11.894026 0 1065500 -11.894026 -11.894026 -0.039707342 -0.057894939 -0.046851046 -0.014376042 -11.894026 0 1065600 -11.894026 -11.894026 -0.0066248566 -0.00062634749 -0.0068200224 -0.0124282 -11.894026 0 1065700 -11.894026 -11.894026 4.9185981e-06 4.1603181e-05 1.0967713e-05 -3.78151e-05 -11.894026 0 1065800 -11.894026 -11.894026 -5.7896229e-07 -8.5470342e-07 -4.2126025e-07 -4.6092319e-07 -11.894026 0 1065822 -11.894026 -11.894026 -9.8955006e-07 -1.2971784e-06 -1.0906907e-06 -5.8078108e-07 -11.894026 0 Loop time of 1.12962 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.893464396 -11.8940261455 -11.8940261455 Force two-norm initial, final = 0.10841 8.16622e-10 Force max component initial, final = 0.0999606 5.83184e-10 Final line search alpha, max atom move = 1 5.83184e-10 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94343 | 0.94343 | 0.94343 | 0.0 | 83.52 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 1.29 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 3.92 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.1263 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 1065822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065822 -11.886747 -11.886747 80.733875 -22.82825 23.184881 241.84499 -11.886747 0 1065900 -11.887387 -11.887387 -1.7007223 -0.70408687 -1.6556688 -2.7424112 -11.887387 0 1066000 -11.887391 -11.887391 0.11073892 0.33151694 -0.33335721 0.33405701 -11.887391 0 1066100 -11.887391 -11.887391 0.015334206 0.073634456 -0.012797804 -0.014834033 -11.887391 0 1066200 -11.887391 -11.887391 0.0055643185 -0.028196794 0.035003896 0.0098858534 -11.887391 0 1066300 -11.887391 -11.887391 -5.544868e-07 5.0683496e-05 -1.4071387e-05 -3.8275569e-05 -11.887391 0 1066388 -11.887391 -11.887391 6.8644449e-08 -9.8188419e-08 2.2186002e-07 8.2261747e-08 -11.887391 0 Loop time of 0.780948 on 1 procs for 566 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 = -11.8867472768 -11.8873913844 -11.8873913844 Force two-norm initial, final = 0.117779 1.16934e-10 Force max component initial, final = 0.108713 9.9764e-11 Final line search alpha, max atom move = 1 9.9764e-11 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 85.17 Neigh | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 0.38 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 3.91 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.07 Other | | 0.0816 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 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 : 1066388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066388 -11.891099 -11.891099 -42.335862 -8.7967809 6.5594258 -124.77023 -11.891099 0 1066400 -11.891264 -11.891264 -5.144177 -2.4524339 3.705729 -16.685826 -11.891264 0 1066500 -11.891301 -11.891301 -0.64151853 -1.6087169 -0.81778957 0.5019509 -11.891301 0 1066600 -11.891302 -11.891302 -0.046620352 -0.12988583 0.16981974 -0.17979496 -11.891302 0 1066700 -11.891302 -11.891302 0.045136969 -0.048043955 0.18865123 -0.0051963659 -11.891302 0 1066800 -11.891302 -11.891302 0.0044343892 0.013540822 0.0049146101 -0.0051522647 -11.891302 0 1066900 -11.891302 -11.891302 -0.00083659708 -0.0010685831 -0.0010163279 -0.00042488022 -11.891302 0 1067000 -11.891302 -11.891302 5.9325498e-05 2.6573106e-05 7.2689353e-05 7.8714036e-05 -11.891302 0 1067100 -11.891302 -11.891302 8.8175621e-07 5.3967129e-07 1.1227162e-06 9.8288116e-07 -11.891302 0 1067200 -11.891302 -11.891302 -4.7703529e-07 -2.1684717e-07 -1.6367612e-07 -1.0505826e-06 -11.891302 0 1067300 -11.891302 -11.891302 -3.632667e-08 -4.4120725e-08 -4.7311197e-08 -1.7548089e-08 -11.891302 0 1067356 -11.891302 -11.891302 2.4323535e-09 7.2890228e-09 6.426226e-09 -6.4181885e-09 -11.891302 0 Loop time of 1.35378 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8910989978 -11.8913016949 -11.8913016949 Force two-norm initial, final = 0.0604236 7.25398e-12 Force max component initial, final = 0.0561096 3.27709e-12 Final line search alpha, max atom move = 1 3.27709e-12 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 84.21 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.11 Comm | 0.052888 | 0.052888 | 0.052888 | 0.0 | 3.91 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.07 Other | | 0.1445 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 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 : 1067356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067356 -11.884521 -11.884521 75.214405 -26.557216 25.779987 226.42044 -11.884521 0 1067400 -11.885069 -11.885069 -0.74521312 -1.0491504 -3.1861147 1.9996257 -11.885069 0 1067500 -11.885087 -11.885087 -0.36478946 -0.57932038 -1.4728404 0.95779238 -11.885087 0 1067600 -11.885087 -11.885087 0.02383479 0.63325643 0.26978827 -0.83154033 -11.885087 0 1067700 -11.885087 -11.885087 0.0095133814 0.02833652 0.061542652 -0.061339028 -11.885087 0 1067800 -11.885087 -11.885087 -0.0048947359 -0.0043552616 -0.0076934699 -0.0026354762 -11.885087 0 1067900 -11.885087 -11.885087 -4.0655058e-07 4.8162807e-07 -1.1911516e-06 -5.1012824e-07 -11.885087 0 1068000 -11.885087 -11.885087 2.0377411e-09 4.65314e-09 -1.9455427e-09 3.405626e-09 -11.885087 0 1068005 -11.885087 -11.885087 -9.4714942e-10 -2.5846527e-09 -1.730923e-09 1.4741275e-09 -11.885087 0 Loop time of 0.940625 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.884520749 -11.8850872652 -11.8850872652 Force two-norm initial, final = 0.110658 1.56017e-12 Force max component initial, final = 0.101796 1.16263e-12 Final line search alpha, max atom move = 1 1.16263e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7987 | 0.7987 | 0.7987 | 0.0 | 84.91 Neigh | 0.0029907 | 0.0029907 | 0.0029907 | 0.0 | 0.32 Comm | 0.036289 | 0.036289 | 0.036289 | 0.0 | 3.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.1018 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 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 : 1068005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068005 -11.878931 -11.878931 69.73085 -24.173802 22.894474 210.47188 -11.878931 0 1068100 -11.879413 -11.879413 3.4176034 4.2649218 4.3982184 1.5896702 -11.879413 0 1068200 -11.879415 -11.879415 0.22552266 -0.1304504 0.29604103 0.51097736 -11.879415 0 1068300 -11.879415 -11.879415 0.0052422747 0.006151565 0.00029738991 0.0092778693 -11.879415 0 1068360 -11.879415 -11.879415 -5.3444653e-07 4.3083115e-05 -2.7825803e-05 -1.6860651e-05 -11.879415 0 Loop time of 0.470614 on 1 procs for 355 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 = -11.8789311995 -11.8794145834 -11.8794145834 Force two-norm initial, final = 0.102639 1.52555e-07 Force max component initial, final = 0.0946643 4.35677e-08 Final line search alpha, max atom move = 0.5 2.17838e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40192 | 0.40192 | 0.40192 | 0.0 | 85.40 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.42 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 3.79 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.07 Other | | 0.04849 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 2 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 : 1068360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068360 -11.87415 -11.87415 60.511494 -21.017268 19.144989 183.40676 -11.87415 0 1068400 -11.874502 -11.874502 1.3485186 1.1909846 3.6738042 -0.81923299 -11.874502 0 1068500 -11.874516 -11.874516 -0.18914818 -0.033263901 -0.0034683967 -0.53071224 -11.874516 0 1068600 -11.874516 -11.874516 -0.037084316 -0.035684641 -0.068769602 -0.006798705 -11.874516 0 1068700 -11.874516 -11.874516 -0.0038723841 0.0054736862 -0.0084902958 -0.0086005428 -11.874516 0 1068800 -11.874516 -11.874516 8.462345e-06 0.00044298445 -0.0016752363 0.0012576389 -11.874516 0 1068900 -11.874516 -11.874516 0.00011997989 0.00029272922 0.00022018183 -0.00015297137 -11.874516 0 1069000 -11.874516 -11.874516 -3.2991612e-06 1.2193423e-06 1.2545714e-08 -1.1129372e-05 -11.874516 0 1069100 -11.874516 -11.874516 3.5532453e-07 1.2351745e-07 1.2498435e-06 -3.0738731e-07 -11.874516 0 1069134 -11.874516 -11.874516 3.5672441e-08 2.1990256e-08 -2.0135933e-08 1.05163e-07 -11.874516 0 Loop time of 1.01418 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8741495643 -11.8745161851 -11.8745161851 Force two-norm initial, final = 0.0893046 6.88387e-11 Force max component initial, final = 0.0825225 4.73163e-11 Final line search alpha, max atom move = 1 4.73163e-11 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8686 | 0.8686 | 0.8686 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 3.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.1055 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069134 -11.870265 -11.870265 49.424113 -17.529801 15.42854 150.3736 -11.870265 0 1069200 -11.870512 -11.870512 0.32686351 -8.9938706 4.1555614 5.8188998 -11.870512 0 1069300 -11.870513 -11.870513 0.030516789 0.061959777 0.14979105 -0.12020046 -11.870513 0 1069400 -11.870513 -11.870513 0.00091817817 0.001049668 0.00043607658 0.00126879 -11.870513 0 1069489 -11.870513 -11.870513 -7.2200493e-08 -3.6005537e-06 4.1207848e-06 -7.3683262e-07 -11.870513 0 Loop time of 0.467456 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8702649621 -11.8705132665 -11.8705132665 Force two-norm initial, final = 0.0731754 5.08319e-09 Force max component initial, final = 0.0676824 1.85522e-09 Final line search alpha, max atom move = 0.5 9.2761e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40072 | 0.40072 | 0.40072 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.82 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.06 Other | | 0.04848 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1069489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069489 -11.867297 -11.867297 37.541314 -14.051504 11.51821 115.15724 -11.867297 0 1069500 -11.867416 -11.867416 9.4678901 11.142129 19.363314 -2.1017724 -11.867416 0 1069600 -11.867444 -11.867444 0.3528071 -0.53494175 -0.3471397 1.9405028 -11.867444 0 1069700 -11.867445 -11.867445 0.042990164 0.021762179 0.13987729 -0.032668972 -11.867445 0 1069800 -11.867445 -11.867445 -0.043491788 -0.064381157 -0.03404351 -0.032050697 -11.867445 0 1069900 -11.867445 -11.867445 0.0027200905 0.0075614896 0.0073743187 -0.0067755367 -11.867445 0 1070000 -11.867445 -11.867445 4.2514389e-05 0.00015579793 0.00012319436 -0.00015144912 -11.867445 0 1070100 -11.867445 -11.867445 1.7634683e-07 5.4410962e-06 9.1085868e-06 -1.4020643e-05 -11.867445 0 1070200 -11.867445 -11.867445 -4.8830422e-10 -3.6627596e-09 -6.2254826e-09 8.4233295e-09 -11.867445 0 1070207 -11.867445 -11.867445 -8.0128552e-10 -4.6929915e-11 -6.3726516e-10 -1.7196615e-09 -11.867445 0 Loop time of 0.942843 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8672974298 -11.867444569 -11.867444569 Force two-norm initial, final = 0.056021 2.72403e-12 Force max component initial, final = 0.0518465 7.74226e-13 Final line search alpha, max atom move = 0.5 3.87113e-13 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80769 | 0.80769 | 0.80769 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 3.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.07 Other | | 0.09805 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070207 -11.865255 -11.865255 26.192404 -10.617031 8.2446138 80.949629 -11.865255 0 1070300 -11.865326 -11.865326 -0.10941458 -0.51150515 -0.046217945 0.22947936 -11.865326 0 1070400 -11.865326 -11.865326 -0.2859847 -0.4266728 -0.27323975 -0.15804156 -11.865326 0 1070500 -11.865326 -11.865326 -0.0039888699 -0.0043119227 -0.0074180299 -0.00023665707 -11.865326 0 1070600 -11.865326 -11.865326 0.00031172426 -0.0010399244 0.000611525 0.0013635722 -11.865326 0 1070648 -11.865326 -11.865326 0.00034889852 0.00034800519 -0.00028400705 0.00098269743 -11.865326 0 Loop time of 0.57582 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8652550406 -11.8653264916 -11.8653264916 Force two-norm initial, final = 0.0393186 5.29424e-07 Force max component initial, final = 0.0364536 4.42531e-07 Final line search alpha, max atom move = 1 4.42531e-07 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49389 | 0.49389 | 0.49389 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 3.84 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.07 Other | | 0.05937 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070648 -11.864132 -11.864132 14.584829 -4.486408 4.317828 43.923068 -11.864132 0 1070700 -11.864154 -11.864154 0.60202103 0.0967726 0.51282496 1.1964655 -11.864154 0 1070800 -11.864154 -11.864154 0.018767793 0.041149759 -0.046521456 0.061675076 -11.864154 0 1070900 -11.864154 -11.864154 0.012078487 -0.0012779634 0.0096298177 0.027883606 -11.864154 0 1071000 -11.864154 -11.864154 0.00287543 0.0017057945 0.0044666436 0.002453852 -11.864154 0 1071003 -11.864154 -11.864154 6.7762068e-06 6.5730046e-05 -3.6658182e-05 -8.7432436e-06 -11.864154 0 Loop time of 0.549417 on 1 procs for 355 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 = -11.8641324609 -11.8641543713 -11.8641543713 Force two-norm initial, final = 0.0212974 5.10953e-07 Force max component initial, final = 0.0197828 8.04077e-08 Final line search alpha, max atom move = 0.5 4.02039e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46496 | 0.46496 | 0.46496 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 3.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.06243 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071003 -11.86392 -11.86392 3.0422074 -1.1737567 1.3249763 8.9754028 -11.86392 0 1071100 -11.863921 -11.863921 0.014381964 0.039829596 -0.063746855 0.067063151 -11.863921 0 1071200 -11.863921 -11.863921 0.0013248881 -0.0015880468 4.4158595e-05 0.0055185526 -11.863921 0 1071300 -11.863921 -11.863921 2.8532103e-06 -6.96488e-06 1.0943496e-05 4.5810145e-06 -11.863921 0 1071365 -11.863921 -11.863921 1.5223963e-08 1.040013e-08 1.9484908e-08 1.5786849e-08 -11.863921 0 Loop time of 0.487474 on 1 procs for 362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8639202043 -11.8639211197 -11.8639211197 Force two-norm initial, final = 0.00437942 1.03903e-10 Force max component initial, final = 0.00404285 2.20501e-11 Final line search alpha, max atom move = 0.5 1.10251e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41894 | 0.41894 | 0.41894 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.80 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.07 Other | | 0.04964 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071365 -11.864619 -11.864619 -8.6453008 2.9218 -2.6400703 -26.217632 -11.864619 0 1071400 -11.864627 -11.864627 -0.0020557799 -0.56520077 0.12865658 0.43037685 -11.864627 0 1071500 -11.864627 -11.864627 -0.0027099504 0.066550384 -0.019988993 -0.054691242 -11.864627 0 1071600 -11.864627 -11.864627 0.013130445 0.018928046 0.055227112 -0.034763823 -11.864627 0 1071700 -11.864627 -11.864627 0.0044916937 0.001775891 0.016998112 -0.0052989215 -11.864627 0 1071744 -11.864627 -11.864627 -4.1566825e-07 -1.27418e-06 -7.9281639e-07 8.1999164e-07 -11.864627 0 Loop time of 0.520158 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.864619356 -11.8646271106 -11.8646271106 Force two-norm initial, final = 0.0126769 3.38172e-08 Force max component initial, final = 0.0118096 7.53815e-09 Final line search alpha, max atom move = 0.5 3.76907e-09 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44644 | 0.44644 | 0.44644 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 3.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.06 Other | | 0.05358 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071744 -11.866236 -11.866236 -18.548049 8.6066546 -5.8809612 -58.369839 -11.866236 0 1071800 -11.866276 -11.866276 0.60590704 0.7999491 -0.054520037 1.0722921 -11.866276 0 1071900 -11.866276 -11.866276 0.013876996 -0.02878338 0.018063023 0.052351346 -11.866276 0 1072000 -11.866276 -11.866276 0.0019709556 0.0013837057 0.0034609938 0.0010681673 -11.866276 0 1072099 -11.866276 -11.866276 6.0361012e-09 -8.7978463e-07 1.0691321e-07 7.9097972e-07 -11.866276 0 Loop time of 0.483957 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8662356459 -11.8662764611 -11.8662764611 Force two-norm initial, final = 0.0284432 3.7846e-09 Force max component initial, final = 0.0262909 9.69757e-10 Final line search alpha, max atom move = 0.5 4.84879e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41592 | 0.41592 | 0.41592 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 3.74 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.07 Other | | 0.04955 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1072099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072099 -11.868769 -11.868769 -30.234005 10.742342 -9.0937277 -92.350629 -11.868769 0 1072100 -11.868775 -11.868775 16.40122 24.367351 17.989814 6.8464948 -11.868775 0 1072200 -11.86887 -11.86887 -0.062092512 -0.4434128 0.0073690874 0.24976618 -11.86887 0 1072300 -11.86887 -11.86887 -0.010180929 0.062354116 -0.13520469 0.042307791 -11.86887 0 1072400 -11.86887 -11.86887 -0.006488777 -0.0017780551 -0.016509942 -0.0011783342 -11.86887 0 1072454 -11.86887 -11.86887 3.1524962e-06 2.2884916e-05 -4.1916512e-06 -9.2357765e-06 -11.86887 0 Loop time of 0.51736 on 1 procs for 355 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 = -11.8687691638 -11.8688704409 -11.8688704409 Force two-norm initial, final = 0.0447421 5.01764e-07 Force max component initial, final = 0.0415916 1.4464e-07 Final line search alpha, max atom move = 0.5 7.232e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 84.74 Neigh | 0.005126 | 0.005126 | 0.005126 | 0.0 | 0.99 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 3.80 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.07 Other | | 0.0537 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 5 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 : 1072454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072454 -11.872225 -11.872225 -39.361656 14.269693 -11.938727 -120.41593 -11.872225 0 1072500 -11.872401 -11.872401 6.1866116 6.7028188 2.3576311 9.4993851 -11.872401 0 1072600 -11.872406 -11.872406 -0.25024975 -0.40342572 -0.26819742 -0.079126098 -11.872406 0 1072700 -11.872406 -11.872406 -0.0039959646 -0.0042219186 -0.0060599367 -0.0017060387 -11.872406 0 1072800 -11.872406 -11.872406 -0.0001090096 -0.00017267112 -0.00024281204 8.8454376e-05 -11.872406 0 1072900 -11.872406 -11.872406 4.8082453e-05 2.3323785e-05 4.735465e-05 7.3568925e-05 -11.872406 0 1073000 -11.872406 -11.872406 2.7596893e-07 2.1768644e-06 3.0606989e-06 -4.4096566e-06 -11.872406 0 1073100 -11.872406 -11.872406 -1.9480336e-06 -2.374287e-06 -2.5239596e-06 -9.4585435e-07 -11.872406 0 1073200 -11.872406 -11.872406 3.3368681e-09 -6.4540761e-09 -1.7154553e-08 3.3619234e-08 -11.872406 0 1073300 -11.872406 -11.872406 4.2127436e-09 -7.3908615e-09 2.896899e-08 -8.9398975e-09 -11.872406 0 1073333 -11.872406 -11.872406 -3.8698988e-09 -4.1063333e-09 2.760044e-09 -1.0263407e-08 -11.872406 0 Loop time of 1.28292 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8722248908 -11.8724064634 -11.8724064634 Force two-norm initial, final = 0.0585334 5.79281e-12 Force max component initial, final = 0.0542206 4.62142e-12 Final line search alpha, max atom move = 1 4.62142e-12 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 85.25 Neigh | 0.0052271 | 0.0052271 | 0.0052271 | 0.0 | 0.41 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 3.72 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1352 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 5 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 : 1073333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073333 -11.876587 -11.876587 -48.250052 17.595743 -14.541935 -147.80396 -11.876587 0 1073400 -11.876866 -11.876866 -1.1759255 0.026232132 0.55636132 -4.1103699 -11.876866 0 1073500 -11.876868 -11.876868 -0.2268113 0.36863575 -0.18667848 -0.86239118 -11.876868 0 1073600 -11.876868 -11.876868 -0.06154435 -0.17735225 0.15108771 -0.15836851 -11.876868 0 1073700 -11.876868 -11.876868 -0.048840283 0.025716958 -0.1467561 -0.02548171 -11.876868 0 1073800 -11.876868 -11.876868 -0.0091542444 0.0029665077 -0.046206326 0.015777085 -11.876868 0 1073900 -11.876868 -11.876868 0.0034186028 -0.0064349838 0.0095222856 0.0071685067 -11.876868 0 1073995 -11.876868 -11.876868 -0.0011683668 -0.00014997489 -0.0024270142 -0.0009281112 -11.876868 0 Loop time of 0.919607 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8765873496 -11.8768678181 -11.8768678181 Force two-norm initial, final = 0.0719061 1.21289e-06 Force max component initial, final = 0.0665357 1.09225e-06 Final line search alpha, max atom move = 1 1.09225e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78132 | 0.78132 | 0.78132 | 0.0 | 84.96 Neigh | 0.0093632 | 0.0093632 | 0.0093632 | 0.0 | 1.02 Comm | 0.034842 | 0.034842 | 0.034842 | 0.0 | 3.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.09333 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 9 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 : 1073995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073995 -11.88179 -11.88179 -56.155475 19.716484 -17.210768 -170.97214 -11.88179 0 1074000 -11.882039 -11.882039 -43.718453 -7.2632653 -21.821822 -102.07027 -11.882039 0 1074100 -11.882175 -11.882175 0.014753556 -0.10755783 -0.070681763 0.22250026 -11.882175 0 1074200 -11.882175 -11.882175 -0.21613282 -0.26181324 -0.24415841 -0.14242681 -11.882175 0 1074300 -11.882175 -11.882175 9.2990695e-06 -0.0042672094 -0.00015704496 0.0044521516 -11.882175 0 1074339 -11.882175 -11.882175 0.0031782714 -0.0066374069 0.0039386284 0.012233593 -11.882175 0 Loop time of 0.550917 on 1 procs for 344 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8817901184 -11.8821749698 -11.8821749698 Force two-norm initial, final = 0.0832515 6.62712e-06 Force max component initial, final = 0.0769412 5.50555e-06 Final line search alpha, max atom move = 1 5.50555e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45934 | 0.45934 | 0.45934 | 0.0 | 83.38 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.92 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 3.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.07 Other | | 0.05936 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 9 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 : 1074339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074339 -11.88768 -11.88768 -63.279513 20.836395 -19.793508 -190.88143 -11.88768 0 1074400 -11.88815 -11.88815 -0.894168 -0.77773083 -0.94056227 -0.96421091 -11.88815 0 1074500 -11.88816 -11.88816 0.1073063 0.23880754 0.13572881 -0.052617455 -11.88816 0 1074600 -11.88816 -11.88816 0.030700496 0.071326005 0.03824004 -0.017464556 -11.88816 0 1074700 -11.88816 -11.88816 -0.039802784 -0.18468609 -0.094244371 0.15952211 -11.88816 0 1074800 -11.88816 -11.88816 -0.018722039 0.0047864695 -0.010491372 -0.050461214 -11.88816 0 1074900 -11.88816 -11.88816 0.00041040897 0.00082915339 0.00059330616 -0.00019123263 -11.88816 0 1075000 -11.88816 -11.88816 3.7176616e-05 -5.4146101e-05 3.4834267e-06 0.00016219252 -11.88816 0 1075030 -11.88816 -11.88816 -4.921271e-05 1.7961725e-05 5.8642562e-05 -0.00022424242 -11.88816 0 Loop time of 0.940951 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8876799502 -11.888159572 -11.888159572 Force two-norm initial, final = 0.0928335 1.0555e-07 Force max component initial, final = 0.0858701 1.00882e-07 Final line search alpha, max atom move = 1 1.00882e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80858 | 0.80858 | 0.80858 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 3.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.0962 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075030 -11.893962 -11.893962 -66.104278 20.979454 -22.787057 -196.50523 -11.893962 0 1075100 -11.89448 -11.89448 -1.8047941 0.33625555 -2.6006086 -3.1500291 -11.89448 0 1075200 -11.894484 -11.894484 -0.012538467 0.0075261941 -0.0092689563 -0.03587264 -11.894484 0 1075300 -11.894484 -11.894484 -0.007505958 -0.043982551 -0.00025183625 0.021716514 -11.894484 0 1075400 -11.894484 -11.894484 -0.0012252367 -0.00065354185 -0.00093513564 -0.0020870327 -11.894484 0 1075498 -11.894484 -11.894484 -6.134087e-05 -0.000424785 0.00063423444 -0.00039347205 -11.894484 0 Loop time of 0.746761 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8939621587 -11.8944844747 -11.8944844747 Force two-norm initial, final = 0.0958147 3.90081e-07 Force max component initial, final = 0.0883651 2.8511e-07 Final line search alpha, max atom move = 1 2.8511e-07 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62672 | 0.62672 | 0.62672 | 0.0 | 83.93 Neigh | 0.0079477 | 0.0079477 | 0.0079477 | 0.0 | 1.06 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 3.86 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.07 Other | | 0.08268 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 7 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 : 1075498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075498 -11.900078 -11.900078 -62.787163 20.675506 -23.564571 -185.47242 -11.900078 0 1075500 -11.900112 -11.900112 -45.976849 -82.043086 -64.955915 9.0684547 -11.900112 0 1075600 -11.900551 -11.900551 -0.014566565 -0.81037797 0.59693822 0.16974005 -11.900551 0 1075700 -11.900551 -11.900551 0.16805359 0.15927134 0.10494283 0.23994659 -11.900551 0 1075800 -11.900551 -11.900551 0.00015491235 0.00011967609 0.0010594509 -0.00071438989 -11.900551 0 1075859 -11.900551 -11.900551 2.586475e-06 -7.209979e-05 2.9917726e-05 4.9941488e-05 -11.900551 0 Loop time of 0.495116 on 1 procs for 361 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9000779923 -11.9005514881 -11.9005514881 Force two-norm initial, final = 0.0907149 7.77052e-08 Force max component initial, final = 0.0833703 3.23922e-08 Final line search alpha, max atom move = 0.5 1.61961e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41811 | 0.41811 | 0.41811 | 0.0 | 84.45 Neigh | 0.008225 | 0.008225 | 0.008225 | 0.0 | 1.66 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 3.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.07 Other | | 0.04944 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 8 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 : 1075859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075859 -11.905169 -11.905169 -52.154897 17.991178 -21.846113 -152.60976 -11.905169 0 1075900 -11.905472 -11.905472 7.629242 3.4091434 8.2611018 11.217481 -11.905472 0 1076000 -11.905484 -11.905484 0.19634514 0.29090715 0.31674181 -0.018613531 -11.905484 0 1076100 -11.905484 -11.905484 0.23195946 0.53622323 0.038978234 0.12067693 -11.905484 0 1076200 -11.905484 -11.905484 0.020692315 0.025271991 0.013446169 0.023358785 -11.905484 0 1076300 -11.905484 -11.905484 0.0095577976 0.021110201 0.029311544 -0.021748353 -11.905484 0 1076400 -11.905484 -11.905484 0.0054712149 0.006392561 0.0052795844 0.0047414993 -11.905484 0 1076500 -11.905484 -11.905484 0.0014347002 -0.00015113703 9.3405658e-05 0.0043618319 -11.905484 0 1076581 -11.905484 -11.905484 -0.00027670531 -0.00058156804 -9.8409659e-05 -0.00015013824 -11.905484 0 Loop time of 0.969903 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9051690687 -11.9054840995 -11.9054840995 Force two-norm initial, final = 0.0747908 3.08395e-07 Force max component initial, final = 0.0685731 2.61204e-07 Final line search alpha, max atom move = 1 2.61204e-07 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83415 | 0.83415 | 0.83415 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036601 | 0.036601 | 0.036601 | 0.0 | 3.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.09834 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076581 -11.908144 -11.908144 -28.292503 16.133437 -16.097794 -84.913151 -11.908144 0 1076600 -11.908234 -11.908234 -5.442946 1.6189216 -2.1453627 -15.802397 -11.908234 0 1076700 -11.908243 -11.908243 -1.06596 -1.6898925 -0.52635169 -0.98163597 -11.908243 0 1076800 -11.908243 -11.908243 0.14197605 -0.24292323 0.4275824 0.24126897 -11.908243 0 1076900 -11.908243 -11.908243 0.035834509 0.2062804 -0.063571648 -0.035205224 -11.908243 0 1077000 -11.908243 -11.908243 -9.2844297e-05 -0.0039513577 0.00049465602 0.0031781688 -11.908243 0 1077100 -11.908243 -11.908243 -3.4294044e-05 -7.711383e-05 -4.0631523e-05 1.486322e-05 -11.908243 0 1077200 -11.908243 -11.908243 9.9908152e-10 -5.6230708e-08 1.4245952e-07 -8.3231565e-08 -11.908243 0 1077242 -11.908243 -11.908243 -1.6980696e-09 2.7083435e-09 3.3986177e-09 -1.120117e-08 -11.908243 0 Loop time of 0.951775 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9081437729 -11.9082432724 -11.9082432724 Force two-norm initial, final = 0.0424294 1.01339e-11 Force max component initial, final = 0.0381433 5.03184e-12 Final line search alpha, max atom move = 1 5.03184e-12 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81379 | 0.81379 | 0.81379 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 3.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.1011 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077242 -11.908043 -11.908043 2.3761489 10.040175 -8.485861 5.5741331 -11.908043 0 1077300 -11.908044 -11.908044 0.028955949 -0.11040837 0.11350887 0.083767354 -11.908044 0 1077400 -11.908044 -11.908044 0.00056954202 -8.2567199e-05 0.00068910406 0.0011020892 -11.908044 0 1077500 -11.908044 -11.908044 2.0574233e-06 1.3097642e-06 2.7249181e-06 2.1375876e-06 -11.908044 0 1077520 -11.908044 -11.908044 1.1584695e-07 7.4222815e-08 3.2639054e-07 -5.3072498e-08 -11.908044 0 Loop time of 0.379183 on 1 procs for 278 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 = -11.9080432392 -11.9080437554 -11.9080437554 Force two-norm initial, final = 0.00648998 3.54795e-10 Force max component initial, final = 0.00450939 1.466e-10 Final line search alpha, max atom move = 1 1.466e-10 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32613 | 0.32613 | 0.32613 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 3.74 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Other | | 0.03857 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077520 -11.904685 -11.904685 37.172387 4.0563598 1.058873 106.40193 -11.904685 0 1077600 -11.904823 -11.904823 -0.20391214 -0.50162038 -0.48039785 0.3702818 -11.904823 0 1077700 -11.904823 -11.904823 -0.15056249 -0.32264718 -0.30696914 0.17792885 -11.904823 0 1077800 -11.904824 -11.904824 -0.034898851 -0.100774 -0.09700183 0.093079277 -11.904824 0 1077900 -11.904824 -11.904824 0.00078227741 0.072379538 -0.10300275 0.032970049 -11.904824 0 1078000 -11.904824 -11.904824 -2.2338123e-06 5.5619408e-05 -6.4268499e-05 1.9476545e-06 -11.904824 0 1078100 -11.904824 -11.904824 -1.7061159e-08 1.3897537e-09 -3.3341915e-08 -1.9231317e-08 -11.904824 0 1078200 -11.904824 -11.904824 -6.8395852e-10 2.5042936e-10 -9.5897695e-10 -1.343328e-09 -11.904824 0 1078287 -11.904824 -11.904824 2.3806145e-10 1.4118247e-09 -1.2449966e-09 5.4735622e-10 -11.904824 0 Loop time of 1.09945 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 = -11.9046850027 -11.9048235727 -11.9048235727 Force two-norm initial, final = 0.0515627 1.0145e-12 Force max component initial, final = 0.0477894 6.3426e-13 Final line search alpha, max atom move = 1 6.3426e-13 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94082 | 0.94082 | 0.94082 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041445 | 0.041445 | 0.041445 | 0.0 | 3.77 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.1163 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078287 -11.898869 -11.898869 64.38351 -5.7142253 9.0516427 189.81311 -11.898869 0 1078300 -11.899229 -11.899229 29.549022 0.3730869 48.415734 39.858246 -11.899229 0 1078400 -11.899293 -11.899293 -0.42948482 -0.51489914 -0.5443845 -0.2291708 -11.899293 0 1078500 -11.899293 -11.899293 -0.25420192 -0.24982479 -0.038895759 -0.47388522 -11.899293 0 1078600 -11.899293 -11.899293 0.15520259 0.36130268 -0.035058921 0.13936403 -11.899293 0 1078700 -11.899293 -11.899293 -0.033753742 0.026562132 0.054837306 -0.18266066 -11.899293 0 1078800 -11.899293 -11.899293 -0.00082562581 0.00059097021 0.00030254742 -0.0033703951 -11.899293 0 1078900 -11.899293 -11.899293 -8.3344872e-05 0.00019465262 3.391631e-05 -0.00047860355 -11.899293 0 1078970 -11.899293 -11.899293 5.0456558e-05 5.9754596e-05 6.2768723e-05 2.8846356e-05 -11.899293 0 Loop time of 0.942095 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 = -11.8988692943 -11.8992933526 -11.8992933526 Force two-norm initial, final = 0.0920871 4.52509e-08 Force max component initial, final = 0.0852685 2.82052e-08 Final line search alpha, max atom move = 1 2.82052e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80705 | 0.80705 | 0.80705 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035599 | 0.035599 | 0.035599 | 0.0 | 3.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.09866 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078970 -11.891844 -11.891844 81.806616 -11.986762 14.184189 243.22242 -11.891844 0 1079000 -11.892463 -11.892463 1.806357 9.1563037 10.961025 -14.698258 -11.892463 0 1079100 -11.892505 -11.892505 -0.11212371 -1.4104502 -0.273631 1.34771 -11.892505 0 1079200 -11.892506 -11.892506 -0.70992303 -0.57368792 -0.72713115 -0.82895001 -11.892506 0 1079300 -11.892506 -11.892506 -0.24257113 -0.068572389 -0.26764485 -0.39149617 -11.892506 0 1079400 -11.892506 -11.892506 -0.00076771158 -0.0015267699 -0.0008261142 4.9749323e-05 -11.892506 0 1079424 -11.892506 -11.892506 -2.5228899e-05 -0.00015472396 0.00031261951 -0.00023358224 -11.892506 0 Loop time of 0.716298 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8918443951 -11.8925063341 -11.8925063341 Force two-norm initial, final = 0.117943 1.89964e-07 Force max component initial, final = 0.109297 1.40532e-07 Final line search alpha, max atom move = 1 1.40532e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60953 | 0.60953 | 0.60953 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 3.78 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.07 Other | | 0.07914 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1079424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079424 -11.884636 -11.884636 87.54434 -16.301841 16.28309 262.65177 -11.884636 0 1079500 -11.885381 -11.885381 -1.8998374 -2.732544 0.078410043 -3.0453783 -11.885381 0 1079600 -11.885385 -11.885385 -0.064066361 -0.11654209 -0.14811315 0.072456154 -11.885385 0 1079700 -11.885385 -11.885385 0.0068207258 0.087686153 -0.0082378386 -0.058986137 -11.885385 0 1079800 -11.885385 -11.885385 -0.037336782 -0.033536535 -0.072742138 -0.0057316716 -11.885385 0 1079900 -11.885385 -11.885385 -0.0013624931 0.00030755756 -0.00074750405 -0.0036475328 -11.885385 0 1080000 -11.885385 -11.885385 -1.7102536e-07 -4.4545104e-07 4.8810462e-08 -1.1643549e-07 -11.885385 0 1080046 -11.885385 -11.885385 -2.2591546e-07 -6.5021744e-07 -1.1652414e-07 8.8995194e-08 -11.885385 0 Loop time of 0.876338 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.884635634 -11.8853853045 -11.8853853045 Force two-norm initial, final = 0.127308 3.18562e-10 Force max component initial, final = 0.118077 2.9248e-10 Final line search alpha, max atom move = 1 2.9248e-10 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74987 | 0.74987 | 0.74987 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 3.81 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.07 Other | | 0.09237 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080046 -11.877859 -11.877859 84.446613 -19.830027 16.342238 256.82763 -11.877859 0 1080100 -11.878543 -11.878543 -3.0558685 -13.321687 0.65786627 3.496215 -11.878543 0 1080200 -11.878564 -11.878564 -0.6792136 1.651787 -2.8760694 -0.81335836 -11.878564 0 1080300 -11.878565 -11.878565 0.18307752 1.5564832 -0.86844906 -0.13880161 -11.878565 0 1080400 -11.878565 -11.878565 0.00038819473 0.00021312025 -0.001040559 0.0019920229 -11.878565 0 1080500 -11.878565 -11.878565 -0.023233619 -0.064886684 -0.05279137 0.047977195 -11.878565 0 1080583 -11.878565 -11.878565 -0.0011601322 -0.0017592986 -0.002037996 0.00031689811 -11.878565 0 Loop time of 0.777362 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8778590076 -11.878564818 -11.878564818 Force two-norm initial, final = 0.124452 1.31791e-06 Force max component initial, final = 0.115511 9.16976e-07 Final line search alpha, max atom move = 1 9.16976e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65803 | 0.65803 | 0.65803 | 0.0 | 84.65 Neigh | 0.0092123 | 0.0092123 | 0.0092123 | 0.0 | 1.19 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 3.76 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.07 Other | | 0.08026 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 9 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 : 1080583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080583 -11.871837 -11.871837 77.919641 -19.261165 16.448656 236.57143 -11.871837 0 1080600 -11.872344 -11.872344 -7.382643 -5.8959493 11.993591 -28.24557 -11.872344 0 1080700 -11.872428 -11.872428 0.91871482 1.2593266 0.014120935 1.4826969 -11.872428 0 1080800 -11.872428 -11.872428 -0.021081195 0.00072153611 -0.081225156 0.017260035 -11.872428 0 1080900 -11.872428 -11.872428 0.097208882 0.10306204 0.024388079 0.16417653 -11.872428 0 1080923 -11.872428 -11.872428 0.0035432775 -0.0035712848 0.0077067898 0.0064943274 -11.872428 0 Loop time of 0.499763 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8718367111 -11.8724283598 -11.8724283598 Force two-norm initial, final = 0.1145 8.14321e-06 Force max component initial, final = 0.106449 3.46912e-06 Final line search alpha, max atom move = 1 3.46912e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 83.85 Neigh | 0.0099149 | 0.0099149 | 0.0099149 | 0.0 | 1.98 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.76 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.07 Other | | 0.05161 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 8 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 : 1080923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080923 -11.866703 -11.866703 65.991862 -18.840654 13.052094 203.76415 -11.866703 0 1081000 -11.867145 -11.867145 -3.8642238 0.2112281 -3.5399847 -8.2639149 -11.867145 0 1081100 -11.867148 -11.867148 0.046113268 0.039653257 0.015748 0.082938547 -11.867148 0 1081200 -11.867148 -11.867148 0.0038662472 -0.018396872 0.045518421 -0.015522807 -11.867148 0 1081300 -11.867148 -11.867148 8.7568523e-05 6.73664e-05 -0.0011299862 0.0013253254 -11.867148 0 1081400 -11.867148 -11.867148 1.0262239e-06 -4.5026599e-06 6.247495e-06 1.3338367e-06 -11.867148 0 1081500 -11.867148 -11.867148 1.2016492e-07 1.8121053e-07 1.993042e-07 -2.0019975e-08 -11.867148 0 1081600 -11.867148 -11.867148 -7.4567873e-11 8.7833429e-10 1.0702701e-09 -2.172308e-09 -11.867148 0 1081637 -11.867148 -11.867148 1.5150413e-10 -2.5497944e-10 -1.0649703e-10 8.1598887e-10 -11.867148 0 Loop time of 0.995656 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 = -11.8667031918 -11.867148121 -11.867148121 Force two-norm initial, final = 0.0986711 4.92947e-13 Force max component initial, final = 0.0917271 3.67322e-13 Final line search alpha, max atom move = 1 3.67322e-13 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85189 | 0.85189 | 0.85189 | 0.0 | 85.56 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.20 Comm | 0.037506 | 0.037506 | 0.037506 | 0.0 | 3.77 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.1034 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 2 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 : 1081637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081637 -11.862486 -11.862486 54.947936 -16.600242 10.816725 170.62732 -11.862486 0 1081700 -11.862794 -11.862794 -1.0466653 -1.0475736 -2.1132583 0.020835924 -11.862794 0 1081800 -11.862795 -11.862795 0.071208934 0.08960658 -0.021685964 0.14570618 -11.862795 0 1081900 -11.862795 -11.862795 0.0069949798 -0.0011886927 0.011308277 0.010865355 -11.862795 0 1081998 -11.862795 -11.862795 1.3326139e-05 -0.0001893922 -0.00011016917 0.00033953979 -11.862795 0 Loop time of 0.556653 on 1 procs for 361 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 = -11.862485585 -11.8627954987 -11.8627954987 Force two-norm initial, final = 0.0825018 6.73461e-07 Force max component initial, final = 0.0768394 1.52905e-07 Final line search alpha, max atom move = 0.5 7.64526e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 84.64 Neigh | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.56 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 3.79 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.07 Other | | 0.06079 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 2 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 : 1081998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081998 -11.859188 -11.859188 42.583366 -13.531968 8.1178441 133.16422 -11.859188 0 1082000 -11.859204 -11.859204 10.962256 34.978942 27.43806 -29.530234 -11.859204 0 1082100 -11.85938 -11.85938 -0.064403138 0.23688327 -0.52235705 0.092264362 -11.85938 0 1082200 -11.85938 -11.85938 -0.036865906 -0.086794153 0.020481253 -0.044284817 -11.85938 0 1082300 -11.85938 -11.85938 -0.00050023862 -0.00042843184 -0.0018862486 0.0008139646 -11.85938 0 1082353 -11.85938 -11.85938 -5.3974808e-07 -1.2339414e-05 2.3049719e-05 -1.2329549e-05 -11.85938 0 Loop time of 0.47665 on 1 procs for 355 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8591878939 -11.8593804442 -11.8593804442 Force two-norm initial, final = 0.0644027 1.27175e-07 Force max component initial, final = 0.059988 2.78521e-08 Final line search alpha, max atom move = 0.5 1.3926e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40975 | 0.40975 | 0.40975 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.07 Other | | 0.04844 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082353 -11.856793 -11.856793 30.362607 -11.134844 5.8226746 96.399991 -11.856793 0 1082400 -11.856893 -11.856893 -0.40912726 -0.43213008 1.6160143 -2.411266 -11.856893 0 1082500 -11.856895 -11.856895 0.0046147165 -0.038928562 0.021949417 0.030823295 -11.856895 0 1082579 -11.856895 -11.856895 0.0049267199 -0.00015304098 0.0053498526 0.0095833481 -11.856895 0 Loop time of 0.302329 on 1 procs for 226 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 = -11.8567929472 -11.8568954717 -11.8568954717 Force two-norm initial, final = 0.04667 5.01164e-06 Force max component initial, final = 0.0434377 4.31823e-06 Final line search alpha, max atom move = 1 4.31823e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25991 | 0.25991 | 0.25991 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.79 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.07 Other | | 0.0307 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082579 -11.855285 -11.855285 19.732954 -6.6513524 4.1575852 61.692628 -11.855285 0 1082600 -11.855323 -11.855323 -10.301716 -9.8126931 -7.8272679 -13.265188 -11.855323 0 1082700 -11.855326 -11.855326 0.80226186 1.0854703 0.94096143 0.38035386 -11.855326 0 1082800 -11.855326 -11.855326 0.14699123 0.019959113 0.52008351 -0.099068947 -11.855326 0 1082900 -11.855326 -11.855326 0.088145439 -0.080448323 0.26061597 0.084268672 -11.855326 0 1083000 -11.855326 -11.855326 -0.10974957 -0.086495204 -0.076500318 -0.16625318 -11.855326 0 1083100 -11.855326 -11.855326 -0.00015833939 7.677121e-05 0.00020053247 -0.00075232184 -11.855326 0 1083200 -11.855326 -11.855326 6.9971182e-08 5.8475534e-07 6.2365631e-07 -9.984981e-07 -11.855326 0 1083244 -11.855326 -11.855326 5.1619925e-09 5.5301874e-09 -3.2598424e-09 1.3215633e-08 -11.855326 0 Loop time of 0.956716 on 1 procs for 665 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 = -11.8552847226 -11.8553264061 -11.8553264061 Force two-norm initial, final = 0.0297906 2.27006e-11 Force max component initial, final = 0.0278039 5.95608e-12 Final line search alpha, max atom move = 0.5 2.97804e-12 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8181 | 0.8181 | 0.8181 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 3.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.1015 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083244 -11.854652 -11.854652 8.5717895 -1.8829877 1.6251837 25.973173 -11.854652 0 1083300 -11.854659 -11.854659 0.11297584 -0.07740268 -0.18050754 0.59683773 -11.854659 0 1083400 -11.854659 -11.854659 -0.0052169933 -0.011636781 -0.026644544 0.022630345 -11.854659 0 1083500 -11.854659 -11.854659 0.0025302651 0.0027964033 0.0021852753 0.0026091168 -11.854659 0 1083600 -11.854659 -11.854659 -0.00011993923 -0.0001227334 -0.00010707843 -0.00013000586 -11.854659 0 1083700 -11.854659 -11.854659 3.9501709e-05 4.0873482e-05 3.9762392e-05 3.7869255e-05 -11.854659 0 1083800 -11.854659 -11.854659 -2.320202e-09 -1.7810285e-09 1.7809618e-09 -6.9605392e-09 -11.854659 0 1083862 -11.854659 -11.854659 -6.1137852e-10 -6.9344426e-10 -1.7542253e-09 6.1353401e-10 -11.854659 0 Loop time of 0.836934 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8546516477 -11.8546592399 -11.8546592399 Force two-norm initial, final = 0.0125107 1.22116e-12 Force max component initial, final = 0.0117072 7.90741e-13 Final line search alpha, max atom move = 1 7.90741e-13 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71551 | 0.71551 | 0.71551 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 3.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.08833 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1083862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083862 -11.854887 -11.854887 -2.9087208 0.6540812 -0.24533664 -9.134907 -11.854887 0 1083900 -11.854888 -11.854888 0.19184387 0.24202875 0.5062101 -0.17270725 -11.854888 0 1084000 -11.854888 -11.854888 0.017318355 0.0014474596 0.008694028 0.041813578 -11.854888 0 1084100 -11.854888 -11.854888 0.008779941 0.0075868892 0.0082774511 0.010475483 -11.854888 0 1084200 -11.854888 -11.854888 0.0020386407 0.0034459754 0.0031360985 -0.00046615188 -11.854888 0 1084300 -11.854888 -11.854888 -0.00014430097 -0.00012101757 -0.00034840399 3.6518668e-05 -11.854888 0 1084400 -11.854888 -11.854888 -3.9242874e-08 -4.0846951e-08 -3.2751513e-08 -4.4130159e-08 -11.854888 0 1084459 -11.854888 -11.854888 -8.2960565e-10 -1.4974872e-09 -1.3784422e-09 3.8711244e-10 -11.854888 0 Loop time of 0.844763 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8548872805 -11.854888143 -11.854888143 Force two-norm initial, final = 0.00435983 1.05668e-12 Force max component initial, final = 0.0041177 6.75002e-13 Final line search alpha, max atom move = 1 6.75002e-13 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72091 | 0.72091 | 0.72091 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032467 | 0.032467 | 0.032467 | 0.0 | 3.84 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.0907 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084459 -11.855996 -11.855996 -12.840645 5.4437917 -2.5206716 -41.445056 -11.855996 0 1084500 -11.856016 -11.856016 -0.11857458 -0.031439415 -0.32746969 0.0031853663 -11.856016 0 1084600 -11.856016 -11.856016 0.042104333 0.029816544 0.071304818 0.025191639 -11.856016 0 1084700 -11.856016 -11.856016 0.0081432675 0.013510155 0.0086959169 0.0022237303 -11.856016 0 1084759 -11.856016 -11.856016 -0.0014421643 -0.0013585633 -0.00041126967 -0.0025566599 -11.856016 0 Loop time of 0.42188 on 1 procs for 300 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 = -11.8559960631 -11.8560163647 -11.8560163647 Force two-norm initial, final = 0.0200883 1.43653e-06 Force max component initial, final = 0.0186816 1.15243e-06 Final line search alpha, max atom move = 1 1.15243e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35994 | 0.35994 | 0.35994 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 3.84 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.04532 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 1084759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084759 -11.857982 -11.857982 -23.365243 8.3942919 -4.4868442 -74.003176 -11.857982 0 1084800 -11.858044 -11.858044 -1.7449281 -1.3853073 -2.2247679 -1.6247091 -11.858044 0 1084900 -11.858047 -11.858047 -0.0071951095 0.0051174768 -0.028204954 0.0015021482 -11.858047 0 1085000 -11.858047 -11.858047 0.00056883701 -0.00053516527 0.00069950609 0.0015421702 -11.858047 0 1085100 -11.858047 -11.858047 3.0724776e-05 -0.00011971631 -2.0038122e-05 0.00023192875 -11.858047 0 1085114 -11.858047 -11.858047 -1.48276e-07 9.5740173e-07 -3.0454063e-06 1.6431765e-06 -11.858047 0 Loop time of 0.49197 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8579815779 -11.8580472252 -11.8580472252 Force two-norm initial, final = 0.0357889 2.46182e-08 Force max component initial, final = 0.0333546 5.15038e-09 Final line search alpha, max atom move = 0.5 2.57519e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42038 | 0.42038 | 0.42038 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 3.83 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.06 Other | | 0.05231 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085114 -11.860861 -11.860861 -33.450934 11.125615 -6.1724792 -105.30594 -11.860861 0 1085200 -11.860994 -11.860994 0.0012006934 -1.6215894 -6.6043596 8.2295511 -11.860994 0 1085300 -11.860996 -11.860996 0.33001798 0.061826532 0.7390656 0.1891618 -11.860996 0 1085400 -11.860996 -11.860996 0.0019573125 0.001268959 0.0041337414 0.00046923697 -11.860996 0 1085500 -11.860996 -11.860996 -0.00050406592 -0.00061517575 -0.0011536017 0.00025657971 -11.860996 0 1085600 -11.860996 -11.860996 -1.0821582e-05 -0.00026103963 -2.9035961e-05 0.00025761085 -11.860996 0 1085700 -11.860996 -11.860996 0.00024312673 4.4370567e-05 -5.8985166e-05 0.00074399478 -11.860996 0 1085792 -11.860996 -11.860996 -1.267563e-05 1.8463874e-05 1.3088891e-05 -6.9579655e-05 -11.860996 0 Loop time of 1.003 on 1 procs for 678 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8608605746 -11.8609963224 -11.8609963224 Force two-norm initial, final = 0.0509026 5.69411e-08 Force max component initial, final = 0.0474558 3.1356e-08 Final line search alpha, max atom move = 1 3.1356e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85542 | 0.85542 | 0.85542 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 3.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.07 Other | | 0.1087 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085792 -11.864654 -11.864654 -44.349641 12.459787 -9.1436882 -136.36502 -11.864654 0 1085800 -11.864811 -11.864811 1.3815273 -0.80041965 13.287951 -8.3429494 -11.864811 0 1085900 -11.864884 -11.864884 0.075208951 -0.80194645 -0.75607113 1.7836444 -11.864884 0 1086000 -11.864884 -11.864884 -0.050126845 0.039926582 -0.018910273 -0.17139684 -11.864884 0 1086100 -11.864884 -11.864884 0.010121721 0.010137473 0.0071332004 0.013094488 -11.864884 0 1086112 -11.864884 -11.864884 0.00066912352 0.0044655035 0.0010714437 -0.0035295767 -11.864884 0 Loop time of 0.485499 on 1 procs for 320 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 = -11.8646538151 -11.8648843097 -11.8648843097 Force two-norm initial, final = 0.0658483 2.96328e-06 Force max component initial, final = 0.0614387 2.01125e-06 Final line search alpha, max atom move = 1 2.01125e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4021 | 0.4021 | 0.4021 | 0.0 | 82.82 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 2.54 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 3.88 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.06 Other | | 0.05182 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 10 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 : 1086112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086112 -11.869365 -11.869365 -53.724713 14.328256 -10.59303 -164.90937 -11.869365 0 1086200 -11.869704 -11.869704 1.7656389 15.694527 -14.391691 3.9940808 -11.869704 0 1086300 -11.86971 -11.86971 -0.42117862 -0.37278864 -0.20292213 -0.68782509 -11.86971 0 1086400 -11.86971 -11.86971 -0.011992216 -0.010742109 -0.0073752737 -0.017859266 -11.86971 0 1086477 -11.86971 -11.86971 1.4136422e-07 -1.4282016e-05 -1.4598539e-05 2.9304647e-05 -11.86971 0 Loop time of 0.525392 on 1 procs for 365 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 = -11.8693651054 -11.8697097433 -11.8697097433 Force two-norm initial, final = 0.0796304 7.94259e-08 Force max component initial, final = 0.0742772 1.62339e-08 Final line search alpha, max atom move = 0.5 8.11696e-09 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43534 | 0.43534 | 0.43534 | 0.0 | 82.86 Neigh | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.88 Comm | 0.020585 | 0.020585 | 0.020585 | 0.0 | 3.92 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.07 Other | | 0.05389 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 15 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 : 1086477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086477 -11.874969 -11.874969 -61.441052 16.045814 -11.764306 -188.60466 -11.874969 0 1086500 -11.875386 -11.875386 -6.6032161 3.9081938 -6.8396315 -16.878211 -11.875386 0 1086600 -11.875431 -11.875431 0.7306392 1.2077698 2.1501949 -1.1660471 -11.875431 0 1086700 -11.875433 -11.875433 0.74060894 1.4874356 0.26719792 0.46719334 -11.875433 0 1086800 -11.875434 -11.875434 0.35446679 0.049744206 0.34990665 0.6637495 -11.875434 0 1086900 -11.875434 -11.875434 -0.05258784 -0.057756518 -0.07584396 -0.024163041 -11.875434 0 1087000 -11.875434 -11.875434 -0.00023786395 -0.00020760743 -0.0005572932 5.1308781e-05 -11.875434 0 1087100 -11.875434 -11.875434 -0.00010008716 -0.00013341075 -0.0001314252 -3.5425514e-05 -11.875434 0 1087183 -11.875434 -11.875434 6.2260159e-09 -2.7366876e-08 1.1402628e-08 3.4642296e-08 -11.875434 0 Loop time of 1.02954 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8749691312 -11.875433722 -11.875433722 Force two-norm initial, final = 0.0911965 9.62859e-10 Force max component initial, final = 0.0849194 2.50441e-10 Final line search alpha, max atom move = 0.5 1.2522e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85981 | 0.85981 | 0.85981 | 0.0 | 83.51 Neigh | 0.020726 | 0.020726 | 0.020726 | 0.0 | 2.01 Comm | 0.039713 | 0.039713 | 0.039713 | 0.0 | 3.86 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.1085 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 19 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 : 1087183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087183 -11.881355 -11.881355 -69.706593 15.241898 -13.722921 -210.63876 -11.881355 0 1087200 -11.881852 -11.881852 -29.518387 -36.974804 -65.397079 13.816723 -11.881852 0 1087300 -11.881937 -11.881937 0.88054854 1.1832534 0.58765287 0.87073933 -11.881937 0 1087400 -11.881937 -11.881937 -0.068843868 0.093136821 -0.12241877 -0.17724965 -11.881937 0 1087500 -11.881938 -11.881938 0.0027705824 0.018096703 -0.0062919261 -0.0034930294 -11.881938 0 1087600 -11.881938 -11.881938 -0.029861941 -0.0076157792 -0.026954009 -0.055016035 -11.881938 0 1087700 -11.881938 -11.881938 0.0076795084 0.0067435307 0.02702287 -0.010727876 -11.881938 0 1087800 -11.881938 -11.881938 0.0024760606 0.0016240271 0.011597659 -0.0057935044 -11.881938 0 1087826 -11.881938 -11.881938 0.0011201514 0.0033172204 -0.0017128723 0.0017561062 -11.881938 0 Loop time of 0.881092 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 = -11.8813545991 -11.8819375155 -11.8819375155 Force two-norm initial, final = 0.10174 2.25144e-06 Force max component initial, final = 0.0948017 1.49217e-06 Final line search alpha, max atom move = 1 1.49217e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73838 | 0.73838 | 0.73838 | 0.0 | 83.80 Neigh | 0.016255 | 0.016255 | 0.016255 | 0.0 | 1.84 Comm | 0.034414 | 0.034414 | 0.034414 | 0.0 | 3.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.09131 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 16 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 : 1087826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087826 -11.888305 -11.888305 -71.826184 15.074209 -12.750704 -217.80206 -11.888305 0 1087900 -11.888953 -11.888953 -1.5493798 -1.6597322 -1.3136412 -1.6747661 -11.888953 0 1088000 -11.888957 -11.888957 0.085112592 0.28901031 0.40170308 -0.43537562 -11.888957 0 1088100 -11.888957 -11.888957 0.00069880573 -0.027969155 0.013545624 0.016519948 -11.888957 0 1088200 -11.888957 -11.888957 0.003111121 -0.0012481828 0.00068342399 0.0098981219 -11.888957 0 1088300 -11.888957 -11.888957 8.6240209e-05 5.2161193e-05 -0.00015022499 0.00035678443 -11.888957 0 1088400 -11.888957 -11.888957 3.6225655e-06 2.4379904e-06 1.6362432e-06 6.7934629e-06 -11.888957 0 1088480 -11.888957 -11.888957 -4.0222898e-08 -3.5941158e-08 4.5833119e-08 -1.3056066e-07 -11.888957 0 Loop time of 0.987476 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8883050947 -11.888957277 -11.888957277 Force two-norm initial, final = 0.105463 8.36957e-11 Force max component initial, final = 0.0979816 5.87377e-11 Final line search alpha, max atom move = 1 5.87377e-11 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82177 | 0.82177 | 0.82177 | 0.0 | 83.22 Neigh | 0.018091 | 0.018091 | 0.018091 | 0.0 | 1.83 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 3.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.1082 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 18 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 : 1088480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088480 -11.895363 -11.895363 -71.145161 12.281159 -11.616115 -214.10053 -11.895363 0 1088500 -11.895909 -11.895909 -55.393452 -66.810297 -34.592926 -64.777132 -11.895909 0 1088600 -11.896 -11.896 1.0424729 1.5460775 -0.20266689 1.7840081 -11.896 0 1088700 -11.896001 -11.896001 0.671371 1.1396038 1.2732426 -0.39873336 -11.896001 0 1088800 -11.896001 -11.896001 0.3892374 -0.012223474 0.11644158 1.0634941 -11.896001 0 1088900 -11.896002 -11.896002 0.31798346 0.46072082 0.36213455 0.13109501 -11.896002 0 1089000 -11.896002 -11.896002 0.0020575143 0.0028778937 0.0057406014 -0.0024459523 -11.896002 0 1089050 -11.896002 -11.896002 0.00020444508 0.00033121712 7.194069e-05 0.00021017742 -11.896002 0 Loop time of 0.76176 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8953634692 -11.8960015626 -11.8960015626 Force two-norm initial, final = 0.103703 2.8898e-07 Force max component initial, final = 0.0962721 1.4885e-07 Final line search alpha, max atom move = 1 1.4885e-07 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63675 | 0.63675 | 0.63675 | 0.0 | 83.59 Neigh | 0.017049 | 0.017049 | 0.017049 | 0.0 | 2.24 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 3.94 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.07 Other | | 0.07734 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 17 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 : 1089050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089050 -11.901774 -11.901774 -64.593666 6.2552773 -10.198884 -189.83739 -11.901774 0 1089100 -11.902264 -11.902264 -0.13586674 -6.6713321 0.79797164 5.4657602 -11.902264 0 1089200 -11.902278 -11.902278 0.21743721 -0.056624914 0.43710565 0.27183088 -11.902278 0 1089300 -11.902278 -11.902278 0.034468416 0.059801675 -0.092190012 0.13579359 -11.902278 0 1089387 -11.902278 -11.902278 -0.001924518 0.0012658786 -0.010084144 0.0030447111 -11.902278 0 Loop time of 0.489302 on 1 procs for 337 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9017743133 -11.9022779423 -11.9022779423 Force two-norm initial, final = 0.0919235 4.8011e-06 Force max component initial, final = 0.0853247 4.53095e-06 Final line search alpha, max atom move = 1 4.53095e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 82.60 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 2.87 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 3.97 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.07 Other | | 0.05128 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 14 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 : 1089387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089387 -11.906503 -11.906503 -46.750095 0.52180925 -4.5634089 -136.20869 -11.906503 0 1089400 -11.906712 -11.906712 -28.958492 -19.58602 -38.559483 -28.729974 -11.906712 0 1089500 -11.906757 -11.906757 -2.2413083 -3.9909932 2.392299 -5.1252308 -11.906757 0 1089600 -11.906758 -11.906758 -0.031446399 -0.037017573 -0.046197552 -0.011124072 -11.906758 0 1089700 -11.906758 -11.906758 -0.0084716837 -0.01730317 -0.0011237351 -0.0069881462 -11.906758 0 1089742 -11.906758 -11.906758 3.9197289e-06 2.2218872e-05 0.00012300889 -0.00013346857 -11.906758 0 Loop time of 0.487262 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.9065026053 -11.9067577591 -11.9067577591 Force two-norm initial, final = 0.0659543 4.21921e-07 Force max component initial, final = 0.0611972 9.96131e-08 Final line search alpha, max atom move = 0.5 4.98066e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40614 | 0.40614 | 0.40614 | 0.0 | 83.35 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 2.51 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 3.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.07 Other | | 0.04962 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 10 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 : 1089742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089742 -11.908458 -11.908458 -18.466825 -5.749315 3.9679077 -53.619068 -11.908458 0 1089800 -11.908495 -11.908495 0.62491329 0.59173143 0.87310189 0.40990656 -11.908495 0 1089900 -11.908496 -11.908496 -0.050284443 -0.032052406 -0.10179927 -0.017001659 -11.908496 0 1090000 -11.908496 -11.908496 0.00011638517 0.00019114719 -0.00022690019 0.00038490851 -11.908496 0 1090100 -11.908496 -11.908496 7.6979854e-07 4.9145803e-07 1.1228334e-06 6.9510423e-07 -11.908496 0 1090200 -11.908496 -11.908496 -4.3088003e-09 -6.1636815e-09 1.9206348e-09 -8.6833543e-09 -11.908496 0 1090288 -11.908496 -11.908496 -4.3725985e-10 -1.0401722e-10 -6.3869393e-10 -5.6906842e-10 -11.908496 0 Loop time of 0.720881 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 = -11.9084575828 -11.9084961114 -11.9084961114 Force two-norm initial, final = 0.0261808 4.47713e-13 Force max component initial, final = 0.0240843 2.86853e-13 Final line search alpha, max atom move = 1 2.86853e-13 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61653 | 0.61653 | 0.61653 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 3.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.07 Other | | 0.07574 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090288 -11.907114 -11.907114 14.702415 -13.293262 13.146625 44.25388 -11.907114 0 1090300 -11.907134 -11.907134 5.6691731 0.68644957 8.4120917 7.9089781 -11.907134 0 1090400 -11.907139 -11.907139 0.0092561173 0.02863215 -0.00038924046 -0.00047455748 -11.907139 0 1090500 -11.907139 -11.907139 0.0061746923 -0.0062832143 0.0071594315 0.01764786 -11.907139 0 1090600 -11.907139 -11.907139 -0.00083347031 -0.00053041932 -0.0010146991 -0.00095529253 -11.907139 0 1090659 -11.907139 -11.907139 -1.9030756e-07 7.5130106e-08 -3.2740672e-07 -3.1864606e-07 -11.907139 0 Loop time of 0.535798 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9071137657 -11.907139001 -11.907139001 Force two-norm initial, final = 0.0230195 1.95474e-08 Force max component initial, final = 0.0198757 3.35903e-09 Final line search alpha, max atom move = 0.5 1.67952e-09 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4555 | 0.4555 | 0.4555 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 3.88 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.05908 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090659 -11.902939 -11.902939 44.253514 -21.477116 21.148989 133.08867 -11.902939 0 1090700 -11.903151 -11.903151 -2.0086925 0.1769375 -5.2288229 -0.97419202 -11.903151 0 1090800 -11.903157 -11.903157 -0.2109549 -0.17158485 -0.11421903 -0.3470608 -11.903157 0 1090900 -11.903157 -11.903157 -0.0061056579 -0.042295696 0.001387505 0.022591217 -11.903157 0 1091000 -11.903157 -11.903157 -0.0087123525 -0.01060551 0.0094055925 -0.02493714 -11.903157 0 1091100 -11.903157 -11.903157 -0.00027077618 -0.00025828862 -0.00045845809 -9.5581845e-05 -11.903157 0 1091200 -11.903157 -11.903157 3.4048328e-05 1.9018419e-05 -2.3695718e-05 0.00010682228 -11.903157 0 1091247 -11.903157 -11.903157 -6.256837e-07 4.5381525e-08 1.5030541e-06 -3.4254867e-06 -11.903157 0 Loop time of 0.80228 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9029393525 -11.9031566748 -11.9031566748 Force two-norm initial, final = 0.0659459 2.57679e-09 Force max component initial, final = 0.0597785 1.53851e-09 Final line search alpha, max atom move = 1 1.53851e-09 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6848 | 0.6848 | 0.6848 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 3.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.07 Other | | 0.08585 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1091247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091247 -11.897076 -11.897076 67.632787 -22.79868 26.678624 199.01842 -11.897076 0 1091300 -11.897519 -11.897519 -0.59455539 -0.32488712 -2.6025106 1.1437315 -11.897519 0 1091400 -11.897526 -11.897526 1.1233773 1.4671188 1.1153793 0.78763382 -11.897526 0 1091500 -11.897526 -11.897526 -0.24414764 -0.84759954 0.49812841 -0.38297179 -11.897526 0 1091600 -11.897527 -11.897527 0.092212639 -0.43162138 0.43418604 0.27407326 -11.897527 0 1091700 -11.897527 -11.897527 0.063805537 0.01900369 0.047155303 0.12525762 -11.897527 0 1091800 -11.897527 -11.897527 0.013438234 0.011521695 0.0045195044 0.024273504 -11.897527 0 1091900 -11.897527 -11.897527 0.0002081621 0.00010074327 0.00016225644 0.0003614866 -11.897527 0 1091954 -11.897527 -11.897527 8.5566624e-08 1.8432416e-07 -2.0756475e-07 2.7994046e-07 -11.897527 0 Loop time of 1.08444 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8970760103 -11.8975265423 -11.8975265423 Force two-norm initial, final = 0.0974756 1.58942e-08 Force max component initial, final = 0.0894117 2.93974e-09 Final line search alpha, max atom move = 0.5 1.46987e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91862 | 0.91862 | 0.91862 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 3.89 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.1227 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1091954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091954 -11.890667 -11.890667 76.08769 -25.40606 27.291168 226.37796 -11.890667 0 1092000 -11.891223 -11.891223 -0.49867562 -6.9534999 -21.727682 27.185155 -11.891223 0 1092100 -11.891238 -11.891238 -0.1044524 -0.39967293 0.11513561 -0.028819871 -11.891238 0 1092200 -11.891238 -11.891238 -0.25777216 -0.020243753 -0.32170842 -0.43136431 -11.891238 0 1092300 -11.891238 -11.891238 -0.096801075 0.044435066 -0.022420497 -0.31241779 -11.891238 0 1092400 -11.891238 -11.891238 -0.019807593 -0.010343683 -0.028207612 -0.020871484 -11.891238 0 1092500 -11.891238 -11.891238 0.0039189383 0.0040158222 0.0052384812 0.0025025115 -11.891238 0 1092600 -11.891238 -11.891238 -0.00014935179 -0.00019423575 -0.00012780886 -0.00012601075 -11.891238 0 1092660 -11.891238 -11.891238 4.9275327e-09 9.2045544e-07 3.8454191e-07 -1.2902148e-06 -11.891238 0 Loop time of 0.962375 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8906670094 -11.8912381393 -11.8912381393 Force two-norm initial, final = 0.110688 2.39056e-09 Force max component initial, final = 0.101738 6.27672e-10 Final line search alpha, max atom move = 0.5 3.13836e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81621 | 0.81621 | 0.81621 | 0.0 | 84.81 Neigh | 0.0085521 | 0.0085521 | 0.0085521 | 0.0 | 0.89 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 3.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.07 Other | | 0.1002 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 8 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 : 1092660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092660 -11.895161 -11.895161 -44.616889 -9.1024567 5.5262002 -130.27441 -11.895161 0 1092700 -11.89537 -11.89537 7.2872091 9.1190738 6.5232255 6.2193282 -11.89537 0 1092800 -11.895385 -11.895385 -1.6670744 0.65558898 -0.88528845 -4.7715237 -11.895385 0 1092900 -11.895385 -11.895385 0.39353621 0.70102645 0.4426653 0.0369169 -11.895385 0 1093000 -11.895385 -11.895385 0.027599916 -0.14561753 -0.0071719543 0.23558923 -11.895385 0 1093100 -11.895385 -11.895385 0.0012162298 -0.036308712 -0.015239057 0.055196459 -11.895385 0 1093200 -11.895385 -11.895385 -1.3108784e-05 0.000582778 -1.8829156e-05 -0.0006032752 -11.895385 0 1093300 -11.895385 -11.895385 1.0649765e-05 -3.3354767e-06 -2.2722681e-05 5.8007452e-05 -11.895385 0 1093355 -11.895385 -11.895385 -1.2438004e-06 -1.6007284e-06 -1.6886416e-06 -4.4203107e-07 -11.895385 0 Loop time of 0.998753 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8951613826 -11.8953852949 -11.8953852949 Force two-norm initial, final = 0.0631038 1.37996e-09 Force max component initial, final = 0.0585703 7.58969e-10 Final line search alpha, max atom move = 1 7.58969e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84081 | 0.84081 | 0.84081 | 0.0 | 84.19 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 1.01 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 3.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.07 Other | | 0.1078 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 10 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 : 1093355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093355 -11.888855 -11.888855 72.450734 -29.12129 30.632566 215.84092 -11.888855 0 1093400 -11.889359 -11.889359 -4.7188677 -4.1107908 -5.4722458 -4.5735664 -11.889359 0 1093500 -11.889376 -11.889376 -0.030546784 -0.12932884 0.018819547 0.018868945 -11.889376 0 1093600 -11.889376 -11.889376 -0.010510606 -0.0067514737 -0.010208873 -0.014571472 -11.889376 0 1093700 -11.889376 -11.889376 -0.00032951155 -0.00073680622 0.00036328688 -0.00061501531 -11.889376 0 1093800 -11.889376 -11.889376 -1.281925e-06 -4.1227918e-06 1.509866e-06 -1.2328493e-06 -11.889376 0 1093900 -11.889376 -11.889376 -3.482532e-08 -1.71904e-07 5.9637968e-08 7.7900713e-09 -11.889376 0 1094000 -11.889376 -11.889376 -8.2811807e-12 -8.1002319e-10 -1.4382642e-09 2.2234438e-09 -11.889376 0 1094041 -11.889376 -11.889376 -1.5845261e-09 -1.8889003e-09 -6.8762529e-10 -2.1770526e-09 -11.889376 0 Loop time of 0.913266 on 1 procs for 686 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 = -11.8888548564 -11.8893755909 -11.8893755909 Force two-norm initial, final = 0.106051 1.35039e-12 Force max component initial, final = 0.0970145 9.78471e-13 Final line search alpha, max atom move = 1 9.78471e-13 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77948 | 0.77948 | 0.77948 | 0.0 | 85.35 Neigh | 0.0020568 | 0.0020568 | 0.0020568 | 0.0 | 0.23 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 3.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.07 Other | | 0.09556 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 2 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 : 1094041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094041 -11.883306 -11.883306 69.857544 -25.231595 27.260743 207.54348 -11.883306 0 1094100 -11.883766 -11.883766 0.80836137 1.4282004 0.46535527 0.53152841 -11.883766 0 1094200 -11.883771 -11.883771 0.93594417 1.7895994 1.1212519 -0.10301876 -11.883771 0 1094300 -11.883771 -11.883771 -0.01505111 -0.3296897 0.48968682 -0.20515045 -11.883771 0 1094400 -11.883771 -11.883771 -0.11520255 -0.1235558 -0.11467856 -0.1073733 -11.883771 0 1094500 -11.883771 -11.883771 -0.0036820878 0.0010858835 -0.008211 -0.0039211469 -11.883771 0 1094600 -11.883771 -11.883771 -0.00078128224 -0.001438202 -0.00015131146 -0.00075433325 -11.883771 0 1094700 -11.883771 -11.883771 0.00013198226 -0.00016230107 0.00018811772 0.00037013013 -11.883771 0 1094747 -11.883771 -11.883771 -4.5009785e-08 -8.4496964e-06 -6.4089047e-06 1.4723572e-05 -11.883771 0 Loop time of 0.970928 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8833055021 -11.8837714977 -11.8837714977 Force two-norm initial, final = 0.101409 3.18239e-08 Force max component initial, final = 0.0933202 6.62007e-09 Final line search alpha, max atom move = 0.5 3.31004e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82877 | 0.82877 | 0.82877 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03764 | 0.03764 | 0.03764 | 0.0 | 3.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.1037 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094747 -11.878517 -11.878517 59.628927 -23.771944 22.648951 180.00977 -11.878517 0 1094800 -11.878864 -11.878864 1.8376546 2.0067654 2.0311621 1.4750363 -11.878864 0 1094900 -11.878874 -11.878874 -0.024070552 -0.42305277 0.18715069 0.16369042 -11.878874 0 1095000 -11.878874 -11.878874 0.011444276 0.02507685 0.027065897 -0.01780992 -11.878874 0 1095100 -11.878874 -11.878874 2.7037831e-05 0.0023935692 -0.002325242 1.2786297e-05 -11.878874 0 1095200 -11.878874 -11.878874 9.9622676e-05 0.00013347202 0.00022673207 -6.133606e-05 -11.878874 0 1095300 -11.878874 -11.878874 -9.1479307e-07 1.4908053e-07 1.0617646e-06 -3.9552243e-06 -11.878874 0 1095400 -11.878874 -11.878874 -8.2721775e-07 5.1910897e-08 -9.6316273e-07 -1.5704014e-06 -11.878874 0 1095500 -11.878874 -11.878874 -2.948973e-09 -1.5650137e-08 1.5971915e-08 -9.1686969e-09 -11.878874 0 1095586 -11.878874 -11.878874 4.9834979e-10 3.5051117e-10 1.304485e-09 -1.5994685e-10 -11.878874 0 Loop time of 1.20312 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8785166204 -11.8788740662 -11.8788740662 Force two-norm initial, final = 0.0880712 6.38979e-13 Force max component initial, final = 0.08097 5.86938e-13 Final line search alpha, max atom move = 1 5.86938e-13 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 3.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.07 Other | | 0.1314 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 1095586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095586 -11.874597 -11.874597 49.87121 -18.061093 18.48575 149.18897 -11.874597 0 1095600 -11.874805 -11.874805 -15.71068 19.873214 -48.66433 -18.340925 -11.874805 0 1095700 -11.874843 -11.874843 -0.21651081 -0.21304621 -0.35644898 -0.080037245 -11.874843 0 1095800 -11.874843 -11.874843 -0.026503871 -0.043141208 -0.02892577 -0.007444634 -11.874843 0 1095900 -11.874843 -11.874843 -0.017337582 -0.049487656 0.023841581 -0.026366669 -11.874843 0 1096000 -11.874843 -11.874843 -0.0012422776 0.001124961 0.00099937407 -0.0058511679 -11.874843 0 1096100 -11.874843 -11.874843 -0.00012012281 -6.0546987e-05 -0.00014170014 -0.0001581213 -11.874843 0 1096200 -11.874843 -11.874843 -2.553183e-05 -3.2590645e-05 -2.6240344e-05 -1.7764501e-05 -11.874843 0 1096292 -11.874843 -11.874843 6.9866008e-10 1.4983227e-08 -1.2129105e-08 -7.5814192e-10 -11.874843 0 Loop time of 0.96246 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8745972417 -11.8748434349 -11.8748434349 Force two-norm initial, final = 0.0728203 1.22519e-10 Force max component initial, final = 0.0671287 2.77925e-11 Final line search alpha, max atom move = 0.5 1.38963e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82043 | 0.82043 | 0.82043 | 0.0 | 85.24 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.21 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 3.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.1021 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 2 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 : 1096292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096292 -11.871594 -11.871594 37.716716 -15.024037 13.693774 114.48041 -11.871594 0 1096300 -11.871698 -11.871698 -21.590296 5.6082257 -63.150475 -7.2286387 -11.871698 0 1096400 -11.871741 -11.871741 -1.3381855 -0.53441802 -1.7975751 -1.6825634 -11.871741 0 1096500 -11.871741 -11.871741 -0.086236966 -0.21055703 -0.015337334 -0.032816539 -11.871741 0 1096600 -11.871741 -11.871741 0.014716422 -0.028438658 -0.028634275 0.1012222 -11.871741 0 1096700 -11.871741 -11.871741 0.0015611194 0.0012811014 0.0017516078 0.0016506489 -11.871741 0 1096800 -11.871741 -11.871741 0.00020651492 0.00048181685 0.00053982282 -0.0004020949 -11.871741 0 1096900 -11.871741 -11.871741 -5.3211694e-06 1.2071753e-06 -1.9949823e-07 -1.6971185e-05 -11.871741 0 1097000 -11.871741 -11.871741 3.0221659e-09 -1.0912022e-07 4.1452148e-07 -2.9633477e-07 -11.871741 0 1097005 -11.871741 -11.871741 1.4917703e-09 1.3928164e-09 1.2520777e-09 1.8304166e-09 -11.871741 0 Loop time of 1.00333 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8715943464 -11.8717408971 -11.8717408971 Force two-norm initial, final = 0.0558883 2.7258e-11 Force max component initial, final = 0.0515258 6.29133e-12 Final line search alpha, max atom move = 0.5 3.14566e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8556 | 0.8556 | 0.8556 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 3.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.07 Other | | 0.1083 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 1097005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097005 -11.869523 -11.869523 25.941013 -11.301863 9.5696196 79.555283 -11.869523 0 1097100 -11.869594 -11.869594 -0.11735638 0.040563584 0.45209981 -0.84473253 -11.869594 0 1097200 -11.869594 -11.869594 0.085860374 0.1140498 0.1278421 0.015689219 -11.869594 0 1097300 -11.869594 -11.869594 -0.00084582926 0.022925012 0.011048369 -0.036510868 -11.869594 0 1097400 -11.869594 -11.869594 -0.0015826777 -0.0015784445 -0.0019784076 -0.0011911809 -11.869594 0 1097500 -11.869594 -11.869594 -2.072236e-05 -7.3905826e-05 0.00015307732 -0.00014133857 -11.869594 0 1097548 -11.869594 -11.869594 -6.2294686e-05 -6.6009023e-05 -6.2662211e-05 -5.8212824e-05 -11.869594 0 Loop time of 0.744078 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8695230137 -11.869593865 -11.869593865 Force two-norm initial, final = 0.0388359 4.92955e-08 Force max component initial, final = 0.0358145 2.97214e-08 Final line search alpha, max atom move = 1 2.97214e-08 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63588 | 0.63588 | 0.63588 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.85 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.07885 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097548 -11.868387 -11.868387 15.938925 -4.1777437 5.8785265 46.115991 -11.868387 0 1097600 -11.86841 -11.86841 0.13758292 -2.6045513 3.253434 -0.23613394 -11.86841 0 1097700 -11.86841 -11.86841 0.007823883 0.062551387 -0.013167535 -0.025912203 -11.86841 0 1097800 -11.86841 -11.86841 0.00068871913 0.002141278 -0.0010205592 0.00094543861 -11.86841 0 1097900 -11.86841 -11.86841 8.1661339e-06 7.394216e-06 1.0061152e-06 1.6098071e-05 -11.86841 0 1098000 -11.86841 -11.86841 -3.3743418e-06 -1.3696407e-06 1.2680315e-06 -1.0021416e-05 -11.86841 0 1098010 -11.86841 -11.86841 1.7034063e-05 3.7634924e-05 6.9326295e-06 6.5346342e-06 -11.86841 0 Loop time of 0.693635 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8683873958 -11.8684099682 -11.8684099682 Force two-norm initial, final = 0.022289 1.77026e-08 Force max component initial, final = 0.0207639 1.6947e-08 Final line search alpha, max atom move = 1 1.6947e-08 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58759 | 0.58759 | 0.58759 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 3.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.07816 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1098010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098010 -11.868183 -11.868183 1.883685 -1.9983326 0.24657663 7.4028109 -11.868183 0 1098100 -11.868184 -11.868184 -0.011034736 -0.027403144 -0.013120548 0.0074194845 -11.868184 0 1098200 -11.868184 -11.868184 -7.879531e-06 4.1660196e-06 6.8825666e-06 -3.4687179e-05 -11.868184 0 1098300 -11.868184 -11.868184 1.0620438e-05 1.3082217e-05 8.6622224e-06 1.0116873e-05 -11.868184 0 1098400 -11.868184 -11.868184 1.838572e-09 1.0449213e-09 1.8682239e-09 2.6025709e-09 -11.868184 0 1098477 -11.868184 -11.868184 -4.845664e-10 -2.7982387e-10 -8.0596943e-10 -3.679059e-10 -11.868184 0 Loop time of 0.691295 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8681833578 -11.8681841155 -11.8681841155 Force two-norm initial, final = 0.00372977 6.41741e-13 Force max component initial, final = 0.00333345 3.62929e-13 Final line search alpha, max atom move = 1 3.62929e-13 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.591 | 0.591 | 0.591 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 3.75 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.07 Other | | 0.07376 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1098477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098477 -11.868909 -11.868909 -8.8851334 3.193876 -3.1824619 -26.666814 -11.868909 0 1098500 -11.868916 -11.868916 -0.015780339 -0.091019263 0.15554501 -0.11186677 -11.868916 0 1098600 -11.868917 -11.868917 -0.093521503 -0.057660548 -0.33364466 0.11074069 -11.868917 0 1098700 -11.868917 -11.868917 0.0019014268 0.00025621499 0.0036363066 0.0018117589 -11.868917 0 1098800 -11.868917 -11.868917 -0.00062886602 -0.00071296909 -0.0018773185 0.00070368949 -11.868917 0 1098832 -11.868917 -11.868917 -3.2015022e-06 -7.5400996e-07 -9.4901709e-06 6.3967424e-07 -11.868917 0 Loop time of 0.49288 on 1 procs for 355 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8689088084 -11.868916847 -11.868916847 Force two-norm initial, final = 0.0129348 6.04973e-08 Force max component initial, final = 0.0120081 1.09133e-08 Final line search alpha, max atom move = 0.5 5.45665e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42305 | 0.42305 | 0.42305 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 3.76 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.07 Other | | 0.05088 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1098832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098832 -11.870567 -11.870567 -19.546784 9.1243017 -7.0616845 -60.702971 -11.870567 0 1098900 -11.870609 -11.870609 0.98182083 2.3738248 0.42233298 0.14930476 -11.870609 0 1099000 -11.870609 -11.870609 -0.026033644 -0.11019471 0.046318406 -0.014224627 -11.870609 0 1099100 -11.870609 -11.870609 -0.0045201375 0.002893929 -0.017400972 0.0009466303 -11.870609 0 1099200 -11.870609 -11.870609 -0.00013447687 0.006337215 -0.001998213 -0.0047424326 -11.870609 0 1099208 -11.870609 -11.870609 0.00031518479 0.00063746445 -0.00018790095 0.00049599087 -11.870609 0 Loop time of 0.577377 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8705666609 -11.8706090904 -11.8706090904 Force two-norm initial, final = 0.0295523 4.10714e-07 Force max component initial, final = 0.0273331 2.86995e-07 Final line search alpha, max atom move = 1 2.86995e-07 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49208 | 0.49208 | 0.49208 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Other | | 0.06296 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099208 -11.873156 -11.873156 -29.809255 11.697174 -10.56752 -90.557418 -11.873156 0 1099300 -11.873257 -11.873257 -1.1236709 -0.67268092 -1.8181545 -0.88017737 -11.873257 0 1099400 -11.873257 -11.873257 0.029332419 0.53286952 -0.27005956 -0.17481271 -11.873257 0 1099500 -11.873257 -11.873257 -0.012894683 -0.012431239 -0.015271483 -0.010981326 -11.873257 0 1099600 -11.873257 -11.873257 0.0022587063 0.0024029872 0.00065341037 0.0037197213 -11.873257 0 1099613 -11.873257 -11.873257 0.00098339401 0.0041048781 -0.00091467953 -0.00024001655 -11.873257 0 Loop time of 0.552088 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8731558493 -11.8732569488 -11.8732569488 Force two-norm initial, final = 0.0441494 1.91633e-06 Force max component initial, final = 0.0407709 1.84771e-06 Final line search alpha, max atom move = 1 1.84771e-06 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4743 | 0.4743 | 0.4743 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 3.77 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.07 Other | | 0.05647 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099613 -11.876666 -11.876666 -39.940339 14.785175 -14.334169 -120.27202 -11.876666 0 1099700 -11.876848 -11.876848 2.5148759 2.4630406 1.4859675 3.5956196 -11.876848 0 1099800 -11.876848 -11.876848 0.86610004 1.0931174 0.74366075 0.76152195 -11.876848 0 1099900 -11.876848 -11.876848 0.37046868 0.45202382 0.25327569 0.40610652 -11.876848 0 1100000 -11.876848 -11.876848 0.13399229 -0.063292038 0.12244323 0.3428257 -11.876848 0 1100100 -11.876848 -11.876848 0.00029884428 0.00099250761 0.0050780821 -0.0051740569 -11.876848 0 1100154 -11.876848 -11.876848 3.4446356e-05 0.00031504947 -0.00013667146 -7.5038943e-05 -11.876848 0 Loop time of 0.743119 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8766656042 -11.8768483459 -11.8768483459 Force two-norm initial, final = 0.0586451 1.5992e-07 Force max component initial, final = 0.0541388 1.41774e-07 Final line search alpha, max atom move = 1 1.41774e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63839 | 0.63839 | 0.63839 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 3.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.07 Other | | 0.07624 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 1100154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100154 -11.881068 -11.881068 -48.374076 18.436191 -17.327051 -146.23137 -11.881068 0 1100200 -11.881333 -11.881333 1.5880114 12.715584 -2.9853947 -4.9661553 -11.881333 0 1100300 -11.881345 -11.881345 -0.66372435 -1.4485701 -0.18752565 -0.35507727 -11.881345 0 1100400 -11.881346 -11.881346 -0.050755891 0.039184012 0.19886096 -0.39031264 -11.881346 0 1100500 -11.881346 -11.881346 -0.06029113 0.14448362 -0.14662577 -0.17873124 -11.881346 0 1100600 -11.881346 -11.881346 0.0009827033 -0.0036161864 -0.001274182 0.0078384783 -11.881346 0 1100700 -11.881346 -11.881346 1.0599752e-05 1.8009621e-05 -1.8076826e-07 1.3970404e-05 -11.881346 0 1100740 -11.881346 -11.881346 1.5178824e-07 -2.4566041e-07 -3.8381932e-07 1.0848444e-06 -11.881346 0 Loop time of 0.842855 on 1 procs for 586 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 = -11.8810682264 -11.8813457695 -11.8813457695 Force two-norm initial, final = 0.0714061 9.35272e-10 Force max component initial, final = 0.0658074 4.88215e-10 Final line search alpha, max atom move = 1 4.88215e-10 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 3.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.08769 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100740 -11.886266 -11.886266 -55.731677 22.114282 -20.542536 -168.76678 -11.886266 0 1100800 -11.886637 -11.886637 -0.15466611 -2.2192299 -0.0079722721 1.7632039 -11.886637 0 1100900 -11.886642 -11.886642 -0.34008073 0.44123628 0.085535621 -1.5470141 -11.886642 0 1101000 -11.886642 -11.886642 0.025059826 -0.0024683049 0.042362909 0.035284875 -11.886642 0 1101095 -11.886642 -11.886642 -4.0585393e-06 6.9703833e-05 -9.664389e-05 1.4764439e-05 -11.886642 0 Loop time of 0.481907 on 1 procs for 355 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 = -11.8862662673 -11.8866418396 -11.8866418396 Force two-norm initial, final = 0.0824998 3.45659e-07 Force max component initial, final = 0.0759257 6.75038e-08 Final line search alpha, max atom move = 0.5 3.37519e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41256 | 0.41256 | 0.41256 | 0.0 | 85.61 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.43 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 3.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.07 Other | | 0.04873 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 2 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 : 1101095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101095 -11.892059 -11.892059 -62.260588 23.173922 -24.611767 -185.34392 -11.892059 0 1101100 -11.892352 -11.892352 -54.866356 -10.040904 -39.941099 -114.61706 -11.892352 0 1101200 -11.892513 -11.892513 0.44190012 1.146018 0.41613227 -0.23644993 -11.892513 0 1101300 -11.892514 -11.892514 0.28203058 0.25190525 0.19253299 0.40165351 -11.892514 0 1101400 -11.892514 -11.892514 0.1040823 0.063983113 0.04669582 0.20156798 -11.892514 0 1101500 -11.892514 -11.892514 -0.12754408 -0.12838918 -0.092568804 -0.16167427 -11.892514 0 1101600 -11.892514 -11.892514 0.076580077 0.094210722 0.18988793 -0.054358422 -11.892514 0 1101700 -11.892514 -11.892514 0.0165987 0.017814346 -0.0029900993 0.034971853 -11.892514 0 1101800 -11.892514 -11.892514 0.10071834 0.20436309 0.023602356 0.074189586 -11.892514 0 1101900 -11.892514 -11.892514 -0.0036769891 -0.0042531544 0.00056687446 -0.0073446873 -11.892514 0 1102000 -11.892514 -11.892514 -2.7301381e-06 -3.9858781e-06 -2.9516841e-06 -1.252852e-06 -11.892514 0 1102100 -11.892514 -11.892514 -4.3012428e-08 -1.5976657e-07 3.6147946e-08 -5.4186584e-09 -11.892514 0 1102172 -11.892514 -11.892514 -1.3568313e-09 -1.0230417e-09 -2.2283279e-09 -8.1912425e-10 -11.892514 0 Loop time of 1.45445 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8920588751 -11.8925138051 -11.8925138051 Force two-norm initial, final = 0.0905954 1.21839e-12 Force max component initial, final = 0.0833545 1.00182e-12 Final line search alpha, max atom move = 1 1.00182e-12 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 3.74 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1474 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102172 -11.898074 -11.898074 -62.255131 24.884489 -26.812347 -184.83753 -11.898074 0 1102200 -11.898494 -11.898494 9.3369395 -26.724199 50.229634 4.5053833 -11.898494 0 1102300 -11.89854 -11.89854 0.96198453 -2.2051784 2.4817186 2.6094134 -11.89854 0 1102400 -11.89854 -11.89854 -0.1056968 -0.2469623 -0.069687892 -0.0004402067 -11.89854 0 1102500 -11.898541 -11.898541 0.011072072 0.00033136292 0.021251088 0.011633766 -11.898541 0 1102600 -11.898541 -11.898541 -0.00046658778 -0.00103607 -0.0002022404 -0.0001614529 -11.898541 0 1102700 -11.898541 -11.898541 -4.5901184e-05 -1.8928209e-05 1.4291062e-05 -0.0001330664 -11.898541 0 1102719 -11.898541 -11.898541 -1.0419628e-06 2.0036346e-05 -2.7168869e-06 -2.0445348e-05 -11.898541 0 Loop time of 0.733394 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 = -11.8980735717 -11.8985405066 -11.8985405066 Force two-norm initial, final = 0.0907856 2.8461e-08 Force max component initial, final = 0.083095 9.19191e-09 Final line search alpha, max atom move = 1 9.19191e-09 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 85.91 Neigh | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.28 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 3.70 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.07 Other | | 0.07355 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 2 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 : 1102719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102719 -11.903634 -11.903634 -56.36248 25.064279 -27.361974 -166.78975 -11.903634 0 1102800 -11.904015 -11.904015 -3.5765235 -3.0489604 -1.8999163 -5.7806937 -11.904015 0 1102900 -11.904018 -11.904018 -0.57736647 -1.6758529 -0.44560641 0.38935987 -11.904018 0 1103000 -11.904019 -11.904019 -0.90627401 -0.97362963 -1.9407848 0.19559243 -11.904019 0 1103100 -11.90402 -11.90402 -0.73912939 -1.1276541 -0.036756766 -1.0529773 -11.90402 0 1103200 -11.90402 -11.90402 -0.0057936124 -0.0066748077 -0.0044741817 -0.0062318479 -11.90402 0 1103300 -11.90402 -11.90402 -3.9174722e-06 -5.5294819e-06 -8.1411521e-06 1.9182173e-06 -11.90402 0 1103400 -11.90402 -11.90402 -1.6277937e-07 -2.1644258e-07 -1.5937318e-07 -1.1252234e-07 -11.90402 0 1103500 -11.90402 -11.90402 -3.3301384e-10 -1.0047416e-10 -1.1237026e-10 -7.8619711e-10 -11.90402 0 1103550 -11.90402 -11.90402 -6.6736834e-10 -1.9490751e-09 3.7646512e-10 -4.2949503e-10 -11.90402 0 Loop time of 1.14536 on 1 procs for 831 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 = -11.9036339723 -11.904019587 -11.904019587 Force two-norm initial, final = 0.0823647 1.0268e-12 Force max component initial, final = 0.0749537 8.75466e-13 Final line search alpha, max atom move = 1 8.75466e-13 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98162 | 0.98162 | 0.98162 | 0.0 | 85.70 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.18 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 3.80 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.07 Other | | 0.1172 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 2 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 : 1103550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103550 -11.907789 -11.907789 -41.804468 23.111812 -26.240684 -122.28453 -11.907789 0 1103600 -11.907991 -11.907991 14.789928 12.046297 10.26229 22.061196 -11.907991 0 1103700 -11.907995 -11.907995 -0.053656771 0.41795022 -0.41948853 -0.15943201 -11.907995 0 1103800 -11.907995 -11.907995 -0.21337714 -0.090862842 -0.19593792 -0.35333066 -11.907995 0 1103900 -11.907995 -11.907995 0.025268203 0.068487335 0.064941775 -0.057624502 -11.907995 0 1104000 -11.907995 -11.907995 0.0078064092 -0.0049796171 0.0010167322 0.027382112 -11.907995 0 1104100 -11.907995 -11.907995 0.00070409717 -0.0040159994 -0.0045865133 0.010714804 -11.907995 0 1104200 -11.907995 -11.907995 -2.3193936e-05 -0.000190734 -0.00042547815 0.00054663034 -11.907995 0 1104264 -11.907995 -11.907995 1.163882e-05 1.1846887e-05 1.1369535e-05 1.1700037e-05 -11.907995 0 Loop time of 0.993986 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9077892304 -11.9079947714 -11.9079947714 Force two-norm initial, final = 0.0612349 7.53476e-08 Force max component initial, final = 0.0549354 1.6734e-08 Final line search alpha, max atom move = 0.5 8.367e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85254 | 0.85254 | 0.85254 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 3.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.1031 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1104264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104264 -11.909426 -11.909426 -15.054392 21.351511 -20.675325 -45.839363 -11.909426 0 1104300 -11.909455 -11.909455 -5.7283784 -3.0994315 -8.470571 -5.6151326 -11.909455 0 1104400 -11.909456 -11.909456 -0.00088887724 0.0048351287 0.028378925 -0.035880685 -11.909456 0 1104500 -11.909456 -11.909456 -0.0011792326 -0.0013283036 -0.00089445946 -0.0013149347 -11.909456 0 1104600 -11.909456 -11.909456 -1.2372405e-05 -0.00011617094 -2.5848034e-06 8.1638528e-05 -11.909456 0 1104619 -11.909456 -11.909456 1.9239475e-07 -1.093154e-06 1.1472683e-06 5.2306992e-07 -11.909456 0 Loop time of 0.561205 on 1 procs for 355 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909426027 -11.9094557941 -11.9094557941 Force two-norm initial, final = 0.0259622 2.78161e-09 Force max component initial, final = 0.0205883 5.27779e-10 Final line search alpha, max atom move = 0.5 2.63889e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47775 | 0.47775 | 0.47775 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 3.79 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.06176 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1104619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104619 -11.9078 -11.9078 18.411147 15.620383 -11.610549 51.223606 -11.9078 0 1104700 -11.907834 -11.907834 0.093362997 0.12080076 0.19736032 -0.038072089 -11.907834 0 1104800 -11.907834 -11.907834 0.0084431517 0.10572972 -0.11890441 0.038504145 -11.907834 0 1104900 -11.907834 -11.907834 0.0027544992 -0.0023566043 0.0036396154 0.0069804864 -11.907834 0 1104974 -11.907834 -11.907834 -9.3674636e-07 -1.795368e-05 -8.1370352e-05 9.6513793e-05 -11.907834 0 Loop time of 0.482074 on 1 procs for 355 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 = -11.9078004595 -11.9078337623 -11.9078337623 Force two-norm initial, final = 0.0263117 2.71711e-07 Force max component initial, final = 0.0230047 5.61325e-08 Final line search alpha, max atom move = 0.5 2.80663e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41448 | 0.41448 | 0.41448 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 3.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.06 Other | | 0.04905 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104974 -11.903085 -11.903085 52.082972 8.3201684 -2.1882137 150.11696 -11.903085 0 1105000 -11.903336 -11.903336 -4.4634171 12.201638 -17.074557 -8.5173322 -11.903336 0 1105100 -11.903355 -11.903355 0.10515398 0.52710879 0.28925652 -0.50090338 -11.903355 0 1105200 -11.903355 -11.903355 0.0072787309 0.0070034126 -0.0014033169 0.016236097 -11.903355 0 1105300 -11.903355 -11.903355 3.0361129e-06 -1.0988186e-05 -3.3085535e-06 2.3405078e-05 -11.903355 0 1105330 -11.903355 -11.903355 -1.0080497e-07 -2.4165417e-07 -1.1788525e-07 5.7124501e-08 -11.903355 0 Loop time of 0.485693 on 1 procs for 356 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9030852307 -11.9033554129 -11.9033554129 Force two-norm initial, final = 0.0728202 3.03547e-09 Force max component initial, final = 0.0674243 6.52427e-10 Final line search alpha, max atom move = 0.5 3.26213e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41082 | 0.41082 | 0.41082 | 0.0 | 84.58 Neigh | 0.008251 | 0.008251 | 0.008251 | 0.0 | 1.70 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 3.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.07 Other | | 0.04799 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 8 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 : 1105330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105330 -11.896337 -11.896337 77.625496 -0.55959456 6.2425767 227.1935 -11.896337 0 1105400 -11.896919 -11.896919 -0.74314255 -1.5196425 -0.55408411 -0.15570108 -11.896919 0 1105500 -11.896921 -11.896921 0.24053537 0.27382174 0.92162373 -0.47383935 -11.896921 0 1105600 -11.896921 -11.896921 -0.093780649 -0.010036451 0.026142785 -0.29744828 -11.896921 0 1105700 -11.896921 -11.896921 0.0093397129 0.086554969 0.026552333 -0.085088163 -11.896921 0 1105800 -11.896921 -11.896921 0.031760906 0.01750103 0.019901906 0.057879781 -11.896921 0 1105848 -11.896921 -11.896921 -0.0020359687 -0.0015291714 -0.0015137983 -0.0030649366 -11.896921 0 Loop time of 0.716743 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 = -11.8963373209 -11.8969208679 -11.8969208679 Force two-norm initial, final = 0.10992 2.26194e-06 Force max component initial, final = 0.102069 1.37685e-06 Final line search alpha, max atom move = 1 1.37685e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61492 | 0.61492 | 0.61492 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02717 | 0.02717 | 0.02717 | 0.0 | 3.79 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.07404 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105848 -11.888805 -11.888805 89.578182 -8.9033048 10.767951 266.8699 -11.888805 0 1105900 -11.889569 -11.889569 1.3201605 -0.46724297 2.6051723 1.8225523 -11.889569 0 1106000 -11.889587 -11.889587 1.7629219 1.4967153 2.8091654 0.98288521 -11.889587 0 1106100 -11.889587 -11.889587 -0.019714177 -0.052076536 0.0059817531 -0.013047747 -11.889587 0 1106200 -11.889587 -11.889587 0.0005383119 -0.0004293339 0.0011029009 0.00094136869 -11.889587 0 1106300 -11.889587 -11.889587 5.4239083e-06 3.0018125e-05 -3.9458092e-05 2.5711691e-05 -11.889587 0 1106400 -11.889587 -11.889587 -1.5547321e-07 -1.3932812e-07 -1.5443519e-07 -1.7265633e-07 -11.889587 0 1106476 -11.889587 -11.889587 -4.745262e-10 -8.0589911e-10 -1.1984382e-10 -4.9783568e-10 -11.889587 0 Loop time of 0.859491 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8888046151 -11.889586902 -11.889586902 Force two-norm initial, final = 0.12918 4.6427e-13 Force max component initial, final = 0.119941 3.62414e-13 Final line search alpha, max atom move = 1 3.62414e-13 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73257 | 0.73257 | 0.73257 | 0.0 | 85.23 Neigh | 0.0050912 | 0.0050912 | 0.0050912 | 0.0 | 0.59 Comm | 0.032833 | 0.032833 | 0.032833 | 0.0 | 3.82 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.08828 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 5 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 : 1106476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106476 -11.881365 -11.881365 92.127959 -13.558181 12.887473 277.05459 -11.881365 0 1106500 -11.882112 -11.882112 -19.600048 -21.828042 -33.419005 -3.5530978 -11.882112 0 1106600 -11.882187 -11.882187 -0.55545953 -1.1017275 -0.2351247 -0.32952637 -11.882187 0 1106700 -11.882187 -11.882187 0.0062464816 0.024049696 0.0080247884 -0.01333504 -11.882187 0 1106800 -11.882187 -11.882187 -0.0043602939 -0.006443754 -0.0024377131 -0.0041994146 -11.882187 0 1106900 -11.882187 -11.882187 -0.0003948824 7.2267897e-05 -0.00066306693 -0.00059384816 -11.882187 0 1107000 -11.882187 -11.882187 -3.4065884e-05 -0.00022424821 -9.3203541e-05 0.0002152541 -11.882187 0 1107052 -11.882187 -11.882187 -7.4536252e-06 -5.4636465e-05 2.8502875e-05 3.7727151e-06 -11.882187 0 Loop time of 0.775265 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8813652093 -11.8821869135 -11.8821869135 Force two-norm initial, final = 0.134024 2.89877e-08 Force max component initial, final = 0.124575 2.45816e-08 Final line search alpha, max atom move = 1 2.45816e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66538 | 0.66538 | 0.66538 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029646 | 0.029646 | 0.029646 | 0.0 | 3.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.07961 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 1107052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107052 -11.874517 -11.874517 86.298588 -18.099171 12.856945 264.13799 -11.874517 0 1107100 -11.875234 -11.875234 -1.0859137 -0.21540004 1.8944934 -4.9368344 -11.875234 0 1107200 -11.875258 -11.875258 0.1162802 -0.1201398 0.81400398 -0.34502358 -11.875258 0 1107300 -11.875259 -11.875259 -0.57797512 -0.11999595 -1.218093 -0.39583643 -11.875259 0 1107400 -11.875259 -11.875259 0.0023915255 -0.013349328 0.04653418 -0.026010276 -11.875259 0 1107469 -11.875259 -11.875259 -1.0023121e-05 3.7165509e-05 -7.7590248e-05 1.0355377e-05 -11.875259 0 Loop time of 0.569442 on 1 procs for 417 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 = -11.874517428 -11.8752587531 -11.8752587531 Force two-norm initial, final = 0.127774 1.88532e-07 Force max component initial, final = 0.118825 4.37443e-08 Final line search alpha, max atom move = 0.5 2.18721e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48287 | 0.48287 | 0.48287 | 0.0 | 84.80 Neigh | 0.0070448 | 0.0070448 | 0.0070448 | 0.0 | 1.24 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 3.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.05745 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 7 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 : 1107469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107469 -11.868508 -11.868508 77.7497 -18.039415 12.022831 239.26568 -11.868508 0 1107500 -11.86907 -11.86907 -5.6951719 -10.948942 -5.2517517 -0.88482161 -11.86907 0 1107600 -11.86911 -11.86911 -2.016748 -1.2711013 -1.367022 -3.4121209 -11.86911 0 1107700 -11.86911 -11.86911 -0.067107974 0.012899045 -0.13175926 -0.082463707 -11.86911 0 1107800 -11.86911 -11.86911 -0.0015026037 -0.013949666 0.00028829993 0.0091535548 -11.86911 0 1107900 -11.86911 -11.86911 0.0006104811 7.9857497e-05 0.0003346335 0.0014169523 -11.86911 0 1108000 -11.86911 -11.86911 1.2157131e-05 1.5812571e-05 2.6968802e-05 -6.3099806e-06 -11.86911 0 1108100 -11.86911 -11.86911 -2.0123244e-07 -1.2818128e-07 1.5369365e-08 -4.9088541e-07 -11.86911 0 1108175 -11.86911 -11.86911 2.4017228e-11 1.470263e-09 -1.1936341e-09 -2.0457721e-10 -11.86911 0 Loop time of 1.045 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8685080532 -11.8691097723 -11.8691097723 Force two-norm initial, final = 0.115611 6.20359e-12 Force max component initial, final = 0.107687 1.5944e-12 Final line search alpha, max atom move = 0.5 7.972e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89205 | 0.89205 | 0.89205 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039691 | 0.039691 | 0.039691 | 0.0 | 3.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.1124 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1108175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108175 -11.863417 -11.863417 67.060856 -17.411523 11.36492 207.22917 -11.863417 0 1108200 -11.863839 -11.863839 -6.9662951 -16.093361 -2.0916443 -2.7138797 -11.863839 0 1108300 -11.863867 -11.863867 0.6066842 0.059086434 1.3046786 0.45628761 -11.863867 0 1108400 -11.863867 -11.863867 0.34892561 0.1952832 0.56932448 0.28216914 -11.863867 0 1108500 -11.863867 -11.863867 0.13127893 -0.05804611 0.37623129 0.075651594 -11.863867 0 1108600 -11.863867 -11.863867 0.00047614161 0.00035607294 -0.00030156591 0.0013739178 -11.863867 0 Loop time of 0.57591 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8634171259 -11.8638673771 -11.8638673771 Force two-norm initial, final = 0.100063 1.04068e-06 Force max component initial, final = 0.0933088 6.18626e-07 Final line search alpha, max atom move = 1 6.18626e-07 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49437 | 0.49437 | 0.49437 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 3.77 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.06 Other | | 0.05935 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108600 -11.859261 -11.859261 54.173834 -15.67929 8.6298433 169.57095 -11.859261 0 1108700 -11.859568 -11.859568 -0.050086805 -0.1966306 0.15935792 -0.11298773 -11.859568 0 1108800 -11.859569 -11.859569 0.016231187 0.038354876 0.0041555142 0.0061831709 -11.859569 0 1108900 -11.859569 -11.859569 0.0012382166 0.0018138636 0.0018960132 4.7729482e-06 -11.859569 0 1108955 -11.859569 -11.859569 9.7291745e-08 6.1345289e-06 -3.7508474e-06 -2.0918063e-06 -11.859569 0 Loop time of 0.480921 on 1 procs for 355 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 = -11.8592613101 -11.8595685909 -11.8595685909 Force two-norm initial, final = 0.0819203 3.5682e-08 Force max component initial, final = 0.0763824 8.05392e-09 Final line search alpha, max atom move = 0.5 4.02696e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41305 | 0.41305 | 0.41305 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 3.78 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.07 Other | | 0.04931 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108955 -11.856017 -11.856017 42.367742 -12.445386 6.8053152 132.7433 -11.856017 0 1109000 -11.856202 -11.856202 2.3353009 -2.3175457 -1.2624292 10.585878 -11.856202 0 1109100 -11.856208 -11.856208 -0.077985345 -0.042120099 0.17398253 -0.36581846 -11.856208 0 1109200 -11.856208 -11.856208 -0.0031729708 -0.0034426902 0.0004520026 -0.0065282249 -11.856208 0 1109300 -11.856208 -11.856208 -0.00093165576 -0.0025405775 0.00084857709 -0.0011029668 -11.856208 0 1109371 -11.856208 -11.856208 0.00023071682 -0.00011213982 0.0012494034 -0.00044511311 -11.856208 0 Loop time of 0.649462 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8560173297 -11.8562077591 -11.8562077591 Force two-norm initial, final = 0.064094 8.34589e-07 Force max component initial, final = 0.0598131 5.63104e-07 Final line search alpha, max atom move = 1 5.63104e-07 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55203 | 0.55203 | 0.55203 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 3.81 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.06 Other | | 0.07219 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109371 -11.853669 -11.853669 29.73766 -10.970393 4.460887 95.722485 -11.853669 0 1109400 -11.853765 -11.853765 -1.57135 2.0228522 -1.8910176 -4.8458846 -11.853765 0 1109500 -11.85377 -11.85377 -0.034838335 0.5489646 -0.15819952 -0.49528009 -11.85377 0 1109600 -11.85377 -11.85377 -0.69705246 -1.1060287 -0.44867635 -0.53645229 -11.85377 0 1109700 -11.85377 -11.85377 -0.025006558 -0.024597686 -0.10812312 0.057701127 -11.85377 0 1109800 -11.85377 -11.85377 0.0037528291 0.0056475923 0.0038006464 0.0018102486 -11.85377 0 1109900 -11.85377 -11.85377 -4.8865996e-05 0.00033369607 -0.00021135035 -0.00026894371 -11.85377 0 1110000 -11.85377 -11.85377 -2.8231704e-07 -3.6365752e-07 -4.0085072e-07 -8.2442867e-08 -11.85377 0 1110077 -11.85377 -11.85377 1.3488212e-09 1.0369377e-08 -1.9764684e-09 -4.3464447e-09 -11.85377 0 Loop time of 0.952148 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8536693555 -11.8537700191 -11.8537700191 Force two-norm initial, final = 0.0462861 3.28182e-11 Force max component initial, final = 0.0431431 7.21488e-12 Final line search alpha, max atom move = 0.5 3.60744e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81742 | 0.81742 | 0.81742 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036283 | 0.036283 | 0.036283 | 0.0 | 3.81 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.07 Other | | 0.09763 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110077 -11.852194 -11.852194 19.411113 -6.3146144 3.4457042 61.102251 -11.852194 0 1110100 -11.852231 -11.852231 3.9177525 4.3713377 7.855997 -0.47407737 -11.852231 0 1110200 -11.852234 -11.852234 0.1740288 0.093940046 0.41662878 0.011517589 -11.852234 0 1110300 -11.852235 -11.852235 0.11907342 -0.10447606 0.13210315 0.32959316 -11.852235 0 1110400 -11.852235 -11.852235 0.023423217 0.05603194 -0.023172617 0.037410329 -11.852235 0 1110500 -11.852235 -11.852235 0.00015385147 0.0029580979 -0.0021614709 -0.00033507258 -11.852235 0 1110600 -11.852235 -11.852235 0.00011543862 5.2470742e-05 0.00019450241 9.9342707e-05 -11.852235 0 1110691 -11.852235 -11.852235 2.5012058e-06 2.6841715e-06 1.9995782e-06 2.8198678e-06 -11.852235 0 Loop time of 0.885833 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 = -11.8521938801 -11.8522345996 -11.8522345996 Force two-norm initial, final = 0.0294618 2.1088e-09 Force max component initial, final = 0.0275446 1.27118e-09 Final line search alpha, max atom move = 1 1.27118e-09 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75732 | 0.75732 | 0.75732 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 3.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.09394 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1110691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110691 -11.851581 -11.851581 8.581104 -1.1566395 1.346929 25.553022 -11.851581 0 1110700 -11.851586 -11.851586 -2.0954037 0.33622212 -5.4051078 -1.2173253 -11.851586 0 1110800 -11.851588 -11.851588 -0.016471793 -0.088853875 0.02214484 0.017293656 -11.851588 0 1110900 -11.851588 -11.851588 0.030359509 0.11655355 -0.096124023 0.070648996 -11.851588 0 1111000 -11.851588 -11.851588 -0.0014719047 -0.002400707 0.0048048585 -0.0068198657 -11.851588 0 1111100 -11.851588 -11.851588 0.0004250018 0.00039370524 0.0002942691 0.00058703106 -11.851588 0 1111200 -11.851588 -11.851588 -9.178872e-07 -1.5644004e-06 -2.1673023e-06 9.7804109e-07 -11.851588 0 1111284 -11.851588 -11.851588 -1.1802079e-08 -8.4290144e-09 -9.3794841e-09 -1.759774e-08 -11.851588 0 Loop time of 0.789319 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8515805416 -11.8515878596 -11.8515878596 Force two-norm initial, final = 0.0122787 1.30675e-11 Force max component initial, final = 0.0115206 7.93399e-12 Final line search alpha, max atom move = 1 7.93399e-12 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67578 | 0.67578 | 0.67578 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 3.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.07 Other | | 0.0825 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111284 -11.85182 -11.85182 -3.1974445 0.54133548 -0.65386159 -9.4798075 -11.85182 0 1111300 -11.851821 -11.851821 0.00050707711 -0.067376193 0.045048051 0.023849373 -11.851821 0 1111400 -11.851821 -11.851821 0.0028398839 -0.032099444 -0.018538813 0.059157909 -11.851821 0 1111500 -11.851821 -11.851821 -7.9127774e-06 -4.7722747e-05 -0.00014687762 0.00017086203 -11.851821 0 1111600 -11.851821 -11.851821 -9.2075678e-08 -3.7527991e-07 -7.9033194e-08 1.7808607e-07 -11.851821 0 1111638 -11.851821 -11.851821 -1.2593218e-08 -6.4953321e-08 -1.3300764e-08 4.047443e-08 -11.851821 0 Loop time of 0.496492 on 1 procs for 354 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 = -11.8518203087 -11.8518212383 -11.8518212383 Force two-norm initial, final = 0.00452852 4.27273e-11 Force max component initial, final = 0.00427422 2.92853e-11 Final line search alpha, max atom move = 0.5 1.46426e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42411 | 0.42411 | 0.42411 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 3.80 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.07 Other | | 0.0531 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111638 -11.852919 -11.852919 -12.798627 4.8130752 -1.6197955 -41.58916 -11.852919 0 1111700 -11.852939 -11.852939 -1.0250115 -1.428757 -0.40563927 -1.2406382 -11.852939 0 1111800 -11.85294 -11.85294 -0.064087938 0.046476277 -0.20378025 -0.034959836 -11.85294 0 1111900 -11.85294 -11.85294 -0.023744148 0.031050506 -0.047854815 -0.054428136 -11.85294 0 1112000 -11.85294 -11.85294 -0.002462116 -0.0041134245 -0.0053503308 0.0020774073 -11.85294 0 1112100 -11.85294 -11.85294 3.4129148e-06 -3.4806149e-05 9.1815638e-05 -4.6770745e-05 -11.85294 0 1112200 -11.85294 -11.85294 -3.7850812e-08 -6.4893235e-08 -2.0439141e-07 1.5573221e-07 -11.85294 0 1112296 -11.85294 -11.85294 9.4188271e-10 7.509271e-10 7.6126716e-10 1.3134539e-09 -11.85294 0 Loop time of 0.900586 on 1 procs for 658 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 = -11.8529192052 -11.8529395744 -11.8529395744 Force two-norm initial, final = 0.0200965 1.07672e-12 Force max component initial, final = 0.0187512 5.92194e-13 Final line search alpha, max atom move = 1 5.92194e-13 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77025 | 0.77025 | 0.77025 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 3.84 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.07 Other | | 0.09501 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112296 -11.854881 -11.854881 -23.223652 8.0599054 -3.6824096 -74.04845 -11.854881 0 1112300 -11.854923 -11.854923 26.637189 21.995431 45.690778 12.225359 -11.854923 0 1112400 -11.854946 -11.854946 2.7477744 0.36955022 3.9821861 3.891587 -11.854946 0 1112500 -11.854947 -11.854947 0.3295694 0.63357432 0.16988119 0.18525268 -11.854947 0 1112600 -11.854947 -11.854947 0.076930763 -0.065015111 0.35364026 -0.057832856 -11.854947 0 1112700 -11.854947 -11.854947 -0.13944447 -0.21139282 -0.094330106 -0.11261048 -11.854947 0 1112783 -11.854947 -11.854947 -0.0021588349 0.020111865 -0.01960208 -0.0069862905 -11.854947 0 Loop time of 0.644798 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8548814766 -11.8549469817 -11.8549469817 Force two-norm initial, final = 0.0357604 1.30834e-05 Force max component initial, final = 0.0333831 9.06541e-06 Final line search alpha, max atom move = 1 9.06541e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55283 | 0.55283 | 0.55283 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 3.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.06 Other | | 0.06688 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 1112783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112783 -11.857728 -11.857728 -33.477238 10.08671 -5.0974339 -105.42099 -11.857728 0 1112800 -11.857842 -11.857842 -10.576564 -15.360944 -19.65022 3.2814723 -11.857842 0 1112900 -11.857862 -11.857862 0.2059977 2.6404854 0.90579403 -2.9282864 -11.857862 0 1113000 -11.857864 -11.857864 -0.22103858 -1.1988068 -0.24736932 0.78306034 -11.857864 0 1113100 -11.857864 -11.857864 -0.026029962 0.15611137 0.16756272 -0.40176398 -11.857864 0 1113200 -11.857864 -11.857864 0.035498101 0.046596419 0.083099495 -0.02320161 -11.857864 0 1113300 -11.857864 -11.857864 0.00081297775 0.00056251928 0.0010787884 0.00079762556 -11.857864 0 1113400 -11.857864 -11.857864 2.122229e-05 2.9227742e-05 1.4106462e-05 2.0332667e-05 -11.857864 0 1113496 -11.857864 -11.857864 -5.8118604e-09 8.560821e-08 5.2969428e-08 -1.5601322e-07 -11.857864 0 Loop time of 0.955825 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 = linesearch alpha is zero Energy initial, next-to-last, final = -11.8577283647 -11.8578639206 -11.8578639206 Force two-norm initial, final = 0.0508657 3.9756e-10 Force max component initial, final = 0.0475192 9.10504e-11 Final line search alpha, max atom move = 0.5 4.55252e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81874 | 0.81874 | 0.81874 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036485 | 0.036485 | 0.036485 | 0.0 | 3.82 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.0998 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113496 -11.861482 -11.861482 -43.307977 12.508617 -6.7815221 -135.65103 -11.861482 0 1113500 -11.861623 -11.861623 59.191259 56.974709 92.660681 27.938388 -11.861623 0 1113600 -11.861711 -11.861711 -1.0453215 -0.34396439 -2.7362029 -0.055797176 -11.861711 0 1113700 -11.861712 -11.861712 0.4816258 0.96900775 -0.022656666 0.49852632 -11.861712 0 1113800 -11.861712 -11.861712 -0.064353798 -0.025216374 0.1770102 -0.34485522 -11.861712 0 1113900 -11.861712 -11.861712 0.00094709976 0.026821622 -0.034534217 0.010553894 -11.861712 0 1114000 -11.861712 -11.861712 0.0086608177 0.024765505 -0.013945447 0.015162395 -11.861712 0 1114100 -11.861712 -11.861712 0.007949513 0.014402324 -0.0028651438 0.012311358 -11.861712 0 1114200 -11.861712 -11.861712 -0.00028617987 -0.014511469 -0.0057120334 0.019364963 -11.861712 0 1114219 -11.861712 -11.861712 -1.6030142e-05 5.2295667e-05 -6.8781091e-05 -3.1605003e-05 -11.861712 0 Loop time of 1.05086 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8614823366 -11.8617116433 -11.8617116433 Force two-norm initial, final = 0.0654685 6.23665e-07 Force max component initial, final = 0.0611316 1.31441e-07 Final line search alpha, max atom move = 0.5 6.57204e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88621 | 0.88621 | 0.88621 | 0.0 | 84.33 Neigh | 0.010175 | 0.010175 | 0.010175 | 0.0 | 0.97 Comm | 0.040763 | 0.040763 | 0.040763 | 0.0 | 3.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.1129 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 10 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 : 1114219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114219 -11.866158 -11.866158 -53.44732 13.879342 -8.9768731 -165.24443 -11.866158 0 1114300 -11.866499 -11.866499 -1.8994524 4.7186047 -0.58967807 -9.8272838 -11.866499 0 1114400 -11.866503 -11.866503 0.22722045 0.57552102 0.24656198 -0.14042163 -11.866503 0 1114500 -11.866503 -11.866503 0.029452407 0.050583091 0.080335512 -0.042561381 -11.866503 0 1114600 -11.866503 -11.866503 -0.0037595446 -0.00129172 0.0058007374 -0.015787651 -11.866503 0 1114700 -11.866503 -11.866503 -0.0075273671 -0.0062758153 -0.012955573 -0.0033507136 -11.866503 0 1114800 -11.866503 -11.866503 8.3160874e-05 0.00011504027 -0.00021960438 0.00035404673 -11.866503 0 1114900 -11.866503 -11.866503 5.5971132e-06 9.9777587e-06 4.8027859e-06 2.010795e-06 -11.866503 0 1114925 -11.866503 -11.866503 1.0152092e-09 4.3575083e-08 -4.9054173e-08 8.5247177e-09 -11.866503 0 Loop time of 0.987302 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8661577815 -11.8665031263 -11.8665031263 Force two-norm initial, final = 0.0797157 3.65898e-10 Force max component initial, final = 0.0744461 7.32002e-11 Final line search alpha, max atom move = 0.5 3.66001e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83371 | 0.83371 | 0.83371 | 0.0 | 84.44 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 1.16 Comm | 0.03808 | 0.03808 | 0.03808 | 0.0 | 3.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.1033 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 11 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 : 1114925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114925 -11.871752 -11.871752 -62.778605 14.614416 -10.315255 -192.63498 -11.871752 0 1115000 -11.872224 -11.872224 -5.6543215 -1.2467737 -1.2412876 -14.474903 -11.872224 0 1115100 -11.872227 -11.872227 0.046756335 0.10268869 0.059292072 -0.021711753 -11.872227 0 1115200 -11.872227 -11.872227 0.00030900681 0.00031703976 0.0016007965 -0.00099081582 -11.872227 0 1115300 -11.872227 -11.872227 -0.00057407022 -0.00066302718 -0.00042750612 -0.00063167734 -11.872227 0 1115309 -11.872227 -11.872227 -1.1960013e-05 -4.1109533e-05 -3.0249809e-07 5.5319914e-06 -11.872227 0 Loop time of 0.550587 on 1 procs for 384 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8717515897 -11.8722269519 -11.8722269519 Force two-norm initial, final = 0.0928797 6.03917e-08 Force max component initial, final = 0.0867546 1.8505e-08 Final line search alpha, max atom move = 0.5 9.25252e-09 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45443 | 0.45443 | 0.45443 | 0.0 | 82.54 Neigh | 0.01797 | 0.01797 | 0.01797 | 0.0 | 3.26 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 3.90 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.07 Other | | 0.05628 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 15 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 : 1115309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115309 -11.878195 -11.878195 -69.8182 14.073083 -11.114527 -212.41315 -11.878195 0 1115400 -11.878793 -11.878793 -2.0995024 -1.1354205 -3.5021942 -1.6608927 -11.878793 0 1115500 -11.878797 -11.878797 -1.0240624 -1.6288606 -1.6085663 0.16523974 -11.878797 0 1115600 -11.878797 -11.878797 -0.19239229 -0.42504199 0.20815548 -0.36029034 -11.878797 0 1115700 -11.878797 -11.878797 -0.006062792 -0.0019020385 0.0069063463 -0.023192684 -11.878797 0 1115743 -11.878797 -11.878797 -0.0056879178 0.0012409324 -0.01454818 -0.0037565059 -11.878797 0 Loop time of 0.607837 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.878194883 -11.8787973006 -11.8787973006 Force two-norm initial, final = 0.102561 6.8927e-06 Force max component initial, final = 0.0956219 6.54647e-06 Final line search alpha, max atom move = 1 6.54647e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50443 | 0.50443 | 0.50443 | 0.0 | 82.99 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.67 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 3.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.06261 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 16 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 : 1115743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115743 -11.885314 -11.885314 -74.414015 13.018701 -10.779508 -225.48124 -11.885314 0 1115800 -11.885987 -11.885987 -3.318412 -9.6236075 -11.683811 11.352183 -11.885987 0 1115900 -11.886007 -11.886007 1.6498081 1.2016975 2.9903788 0.75734804 -11.886007 0 1116000 -11.886008 -11.886008 -0.35791341 -1.4270551 0.19917384 0.15414102 -11.886008 0 1116100 -11.886009 -11.886009 0.029977806 0.0097971144 0.014783288 0.065353016 -11.886009 0 1116200 -11.886009 -11.886009 -0.00043662423 0.0048469679 -7.9219848e-05 -0.0060776208 -11.886009 0 1116300 -11.886009 -11.886009 -1.6537622e-05 8.4986144e-06 -1.3885266e-05 -4.4226214e-05 -11.886009 0 1116400 -11.886009 -11.886009 -2.7655221e-06 -7.5422842e-06 5.146234e-06 -5.9005161e-06 -11.886009 0 1116449 -11.886009 -11.886009 -2.6787627e-09 4.1467606e-08 -2.4298368e-09 -4.7074057e-08 -11.886009 0 Loop time of 0.964695 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.885314155 -11.8860085625 -11.8860085625 Force two-norm initial, final = 0.108978 4.64854e-10 Force max component initial, final = 0.101458 8.38351e-11 Final line search alpha, max atom move = 0.5 4.19176e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80751 | 0.80751 | 0.80751 | 0.0 | 83.71 Neigh | 0.019112 | 0.019112 | 0.019112 | 0.0 | 1.98 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 3.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.09959 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 17 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 : 1116449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116449 -11.892728 -11.892728 -76.244999 8.6764778 -9.4919151 -227.91956 -11.892728 0 1116500 -11.893428 -11.893428 7.5452695 -6.5243463 9.2691999 19.890955 -11.893428 0 1116600 -11.893448 -11.893448 -0.79394512 -2.2149813 -0.81112772 0.64427364 -11.893448 0 1116700 -11.893448 -11.893448 -0.38564301 -0.73326701 -0.59457305 0.17091104 -11.893448 0 1116800 -11.893448 -11.893448 -0.067364566 -0.080879981 -0.093546301 -0.027667416 -11.893448 0 1116900 -11.893448 -11.893448 -5.8439111e-05 -0.00014451674 -0.0001373826 0.00010658201 -11.893448 0 1116973 -11.893448 -11.893448 -2.5736125e-05 -9.3284291e-06 -5.9097618e-05 -8.7823267e-06 -11.893448 0 Loop time of 0.704075 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8927281396 -11.8934482373 -11.8934482373 Force two-norm initial, final = 0.110128 2.8021e-08 Force max component initial, final = 0.102506 2.65678e-08 Final line search alpha, max atom move = 1 2.65678e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59074 | 0.59074 | 0.59074 | 0.0 | 83.90 Neigh | 0.013002 | 0.013002 | 0.013002 | 0.0 | 1.85 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 3.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.07207 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 13 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 : 1116973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116973 -11.899804 -11.899804 -70.227239 4.1486159 -5.5753569 -209.25498 -11.899804 0 1117000 -11.900355 -11.900355 7.5086199 24.348375 -1.4582995 -0.36421581 -11.900355 0 1117100 -11.900418 -11.900418 -1.7684738 -4.2517765 0.38714676 -1.4407917 -11.900418 0 1117200 -11.900419 -11.900419 -1.4773162 -0.67647842 -4.1844256 0.4289555 -11.900419 0 1117300 -11.900419 -11.900419 -0.051392281 0.071238094 -0.10213753 -0.12327741 -11.900419 0 1117400 -11.900419 -11.900419 -0.018202505 -0.012551104 -0.023496063 -0.018560348 -11.900419 0 1117500 -11.900419 -11.900419 0.00093213 0.00088006591 0.00093490066 0.00098142344 -11.900419 0 1117600 -11.900419 -11.900419 -0.00013428572 -0.00033521159 0.00022986519 -0.00029751075 -11.900419 0 1117700 -11.900419 -11.900419 9.6687775e-06 1.9584405e-05 -2.0639342e-05 3.006127e-05 -11.900419 0 1117800 -11.900419 -11.900419 -2.6149493e-09 6.1550588e-08 2.2574113e-08 -9.1969548e-08 -11.900419 0 1117900 -11.900419 -11.900419 -1.3490104e-07 -7.3572866e-08 -1.3264504e-07 -1.9848522e-07 -11.900419 0 1117968 -11.900419 -11.900419 -3.9940305e-09 -4.2639583e-09 -2.4385328e-09 -5.2796004e-09 -11.900419 0 Loop time of 1.43894 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 = -11.8998035076 -11.9004193052 -11.9004193052 Force two-norm initial, final = 0.101219 3.25812e-12 Force max component initial, final = 0.0940665 2.37353e-12 Final line search alpha, max atom move = 1 2.37353e-12 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.21 | 1.21 | 1.21 | 0.0 | 84.09 Neigh | 0.016105 | 0.016105 | 0.016105 | 0.0 | 1.12 Comm | 0.056182 | 0.056182 | 0.056182 | 0.0 | 3.90 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.07 Other | | 0.1554 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 16 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 : 1117968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117968 -11.905566 -11.905566 -57.010599 -3.2399793 -1.4965468 -166.29527 -11.905566 0 1118000 -11.905923 -11.905923 -0.41219612 -1.1278406 -5.8374822 5.7287345 -11.905923 0 1118100 -11.90595 -11.90595 0.043865365 0.094009931 -0.18259968 0.22018584 -11.90595 0 1118200 -11.90595 -11.90595 0.0058441881 0.0027230872 0.012438338 0.002371139 -11.90595 0 1118240 -11.90595 -11.90595 0.0038311086 0.0069032335 0.00074509194 0.0038450002 -11.90595 0 Loop time of 0.391051 on 1 procs for 272 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9055655837 -11.9059504279 -11.9059504279 Force two-norm initial, final = 0.0804825 4.28189e-06 Force max component initial, final = 0.0747231 3.1006e-06 Final line search alpha, max atom move = 1 3.1006e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32195 | 0.32195 | 0.32195 | 0.0 | 82.33 Neigh | 0.012512 | 0.012512 | 0.012512 | 0.0 | 3.20 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 3.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.07 Other | | 0.0408 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1118240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118240 -11.908886 -11.908886 -32.621424 -11.279645 6.4685814 -93.053207 -11.908886 0 1118300 -11.909 -11.909 0.68713967 4.2395793 -2.20723 0.02906968 -11.909 0 1118400 -11.909003 -11.909003 0.071965701 0.42380056 -0.8243868 0.61648334 -11.909003 0 1118500 -11.909003 -11.909003 -0.22078502 -0.33703874 -0.4286568 0.10334049 -11.909003 0 1118600 -11.909003 -11.909003 0.012882997 0.01067963 0.017568492 0.010400869 -11.909003 0 1118700 -11.909003 -11.909003 0.0072928568 0.010567479 0.010338674 0.00097241695 -11.909003 0 1118800 -11.909003 -11.909003 5.4382964e-05 0.00051975201 0.00024704247 -0.00060364559 -11.909003 0 1118900 -11.909003 -11.909003 -6.8713078e-05 -2.6978606e-05 7.7410646e-05 -0.00025657127 -11.909003 0 1118946 -11.909003 -11.909003 7.3866693e-07 -9.9187303e-06 7.9809507e-06 4.1537804e-06 -11.909003 0 Loop time of 0.930504 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.908885763 -11.9090032752 -11.9090032752 Force two-norm initial, final = 0.0454487 3.28574e-08 Force max component initial, final = 0.041799 7.57678e-09 Final line search alpha, max atom move = 0.5 3.78839e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79691 | 0.79691 | 0.79691 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035818 | 0.035818 | 0.035818 | 0.0 | 3.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.07 Other | | 0.09698 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1118946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118946 -11.908976 -11.908976 -0.4614361 -18.922293 16.141245 1.3967402 -11.908976 0 1119000 -11.908977 -11.908977 0.044016356 0.076162537 -0.034717588 0.09060412 -11.908977 0 1119029 -11.908977 -11.908977 0.0017627043 -0.0023589132 0.0041348458 0.0035121802 -11.908977 0 Loop time of 0.121865 on 1 procs for 83 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9089763765 -11.908976915 -11.908976915 Force two-norm initial, final = 0.011191 2.96062e-06 Force max component initial, final = 0.0084983 1.85691e-06 Final line search alpha, max atom move = 1 1.85691e-06 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10338 | 0.10338 | 0.10338 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047705 | 0.0047705 | 0.0047705 | 0.0 | 3.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.06 Other | | 0.01361 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1119029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119029 -11.905972 -11.905972 31.007252 -26.380688 24.579339 94.823106 -11.905972 0 1119100 -11.906087 -11.906087 -0.21825685 -0.18306428 -0.18323753 -0.28846875 -11.906087 0 1119200 -11.906087 -11.906087 -0.060070285 -0.034060652 -0.26595229 0.11980209 -11.906087 0 1119300 -11.906087 -11.906087 -0.0058692741 -0.0069255127 -0.011717247 0.0010349375 -11.906087 0 1119390 -11.906087 -11.906087 -1.2407648e-06 -1.0448517e-06 -2.5461167e-06 -1.3132587e-07 -11.906087 0 Loop time of 0.490918 on 1 procs for 361 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9059724384 -11.9060871014 -11.9060871014 Force two-norm initial, final = 0.0487881 1.33607e-07 Force max component initial, final = 0.0425865 2.83343e-08 Final line search alpha, max atom move = 0.5 1.41671e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.419 | 0.419 | 0.419 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 3.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.05261 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1119390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119390 -11.900855 -11.900855 56.702331 -27.549659 29.778061 167.87859 -11.900855 0 1119400 -11.901125 -11.901125 13.826553 25.951228 7.4744934 8.0539376 -11.901125 0 1119500 -11.901191 -11.901191 0.54814031 0.79167008 0.27805874 0.57469211 -11.901191 0 1119600 -11.901192 -11.901192 -0.0038209902 -0.043669664 -0.015456306 0.047662999 -11.901192 0 1119700 -11.901192 -11.901192 -0.019268443 -0.023730643 -0.025027535 -0.0090471505 -11.901192 0 1119800 -11.901192 -11.901192 0.00013636935 -1.1175439e-05 0.00019069553 0.00022958796 -11.901192 0 1119828 -11.901192 -11.901192 8.1139075e-06 6.1995426e-06 9.951863e-06 8.190317e-06 -11.901192 0 Loop time of 0.577268 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9008554701 -11.901191503 -11.901191503 Force two-norm initial, final = 0.083325 9.4428e-09 Force max component initial, final = 0.0754087 4.47112e-09 Final line search alpha, max atom move = 1 4.47112e-09 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49308 | 0.49308 | 0.49308 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 3.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.07 Other | | 0.06115 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119828 -11.894837 -11.894837 69.484956 -30.327953 32.140085 206.64274 -11.894837 0 1119900 -11.895321 -11.895321 1.1778386 3.4061872 -0.052275095 0.17960385 -11.895321 0 1120000 -11.895324 -11.895324 0.43240986 0.90643969 0.67405444 -0.28326455 -11.895324 0 1120100 -11.895324 -11.895324 -0.103576 -0.31701087 -0.026660605 0.032943487 -11.895324 0 1120200 -11.895324 -11.895324 -0.055164448 -0.075348687 -0.069761678 -0.020382981 -11.895324 0 1120300 -11.895324 -11.895324 -0.00047072799 -0.0011069706 0.0023950319 -0.0027002453 -11.895324 0 1120388 -11.895324 -11.895324 -7.6915474e-06 -6.0080835e-06 -1.1701185e-05 -5.3653732e-06 -11.895324 0 Loop time of 0.81476 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8948365256 -11.8953244425 -11.8953244425 Force two-norm initial, final = 0.101943 9.02646e-09 Force max component initial, final = 0.0928477 5.25893e-09 Final line search alpha, max atom move = 1 5.25893e-09 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69303 | 0.69303 | 0.69303 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 3.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.07 Other | | 0.08956 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120388 -11.899427 -11.899427 -46.64963 -9.6219237 4.20791 -134.53488 -11.899427 0 1120400 -11.899624 -11.899624 -6.1827929 -4.4986834 1.9009166 -15.950612 -11.899624 0 1120500 -11.899665 -11.899665 3.0968375 2.2447319 10.122068 -3.0762873 -11.899665 0 1120600 -11.899668 -11.899668 0.21547676 0.19074247 -0.41060574 0.86629353 -11.899668 0 1120700 -11.899668 -11.899668 0.025312602 -0.2162568 -8.9693819e-05 0.29228431 -11.899668 0 1120800 -11.899668 -11.899668 -0.0022950054 0.0089538898 -0.0061592697 -0.0096796362 -11.899668 0 1120853 -11.899668 -11.899668 -0.0012567395 -0.0011904995 -0.0021553197 -0.00042439942 -11.899668 0 Loop time of 0.626138 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8994274587 -11.8996681363 -11.8996681363 Force two-norm initial, final = 0.0651788 1.24021e-06 Force max component initial, final = 0.0604699 9.68459e-07 Final line search alpha, max atom move = 1 9.68459e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52848 | 0.52848 | 0.52848 | 0.0 | 84.40 Neigh | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 1.44 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.06401 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 9 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 : 1120853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120853 -11.893449 -11.893449 68.831205 -32.48896 35.942228 203.04035 -11.893449 0 1120900 -11.893901 -11.893901 -6.4464079 -5.6550755 13.325857 -27.010005 -11.893901 0 1121000 -11.893917 -11.893917 -0.36294823 -0.09064252 -1.2476285 0.24942633 -11.893917 0 1121100 -11.893917 -11.893917 -0.15579775 -0.19132315 -0.33832116 0.062251068 -11.893917 0 1121200 -11.893917 -11.893917 -0.049799507 -0.12112118 -0.065944977 0.037667634 -11.893917 0 1121300 -11.893917 -11.893917 -0.010080187 -0.016092455 0.0071582731 -0.02130638 -11.893917 0 1121400 -11.893917 -11.893917 0.0093135897 0.01021311 -0.0043708205 0.02209848 -11.893917 0 1121500 -11.893917 -11.893917 -0.00086202572 0.0012881054 -0.00061477948 -0.0032594031 -11.893917 0 1121559 -11.893917 -11.893917 -1.1315182e-06 -1.2135552e-05 4.2035678e-06 4.5374297e-06 -11.893917 0 Loop time of 0.996919 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8934488744 -11.893917214 -11.893917214 Force two-norm initial, final = 0.100592 2.09311e-07 Force max component initial, final = 0.0912369 5.76912e-08 Final line search alpha, max atom move = 0.5 2.88456e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84952 | 0.84952 | 0.84952 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 3.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.07 Other | | 0.108 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 1121559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121559 -11.887974 -11.887974 67.837601 -28.490768 31.874367 200.1292 -11.887974 0 1121600 -11.888399 -11.888399 -43.747228 -29.404954 -30.098249 -71.73848 -11.888399 0 1121700 -11.888414 -11.888414 0.19310408 0.8347152 0.15303111 -0.40843408 -11.888414 0 1121800 -11.888414 -11.888414 0.0082768376 0.018856946 -0.0060044733 0.01197804 -11.888414 0 1121900 -11.888414 -11.888414 0.00111337 0.00086127859 -0.00044986308 0.0029286946 -11.888414 0 1122000 -11.888414 -11.888414 0.0002428764 0.0002190919 0.00023338211 0.0002761552 -11.888414 0 1122100 -11.888414 -11.888414 -3.3446006e-07 -5.644624e-07 -9.9161963e-07 5.5270184e-07 -11.888414 0 1122200 -11.888414 -11.888414 3.704833e-09 -3.8579243e-09 2.7648735e-08 -1.2676312e-08 -11.888414 0 1122292 -11.888414 -11.888414 1.7626851e-09 4.9625323e-10 2.0662779e-09 2.725524e-09 -11.888414 0 Loop time of 1.00365 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 = -11.8879744182 -11.8884137516 -11.8884137516 Force two-norm initial, final = 0.0984147 2.44755e-12 Force max component initial, final = 0.0899604 1.2251e-12 Final line search alpha, max atom move = 1 1.2251e-12 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85724 | 0.85724 | 0.85724 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038657 | 0.038657 | 0.038657 | 0.0 | 3.85 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.1069 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 1122292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122292 -11.883188 -11.883188 59.189833 -25.597827 27.013805 176.15352 -11.883188 0 1122300 -11.883434 -11.883434 -35.884939 -2.4514045 -86.71176 -18.491653 -11.883434 0 1122400 -11.883534 -11.883534 0.064511624 2.5794249 -0.88712824 -1.4987618 -11.883534 0 1122500 -11.883535 -11.883535 -0.2073729 -0.69699984 -0.40083497 0.47571611 -11.883535 0 1122600 -11.883535 -11.883535 0.061939984 0.088641292 0.071911123 0.025267537 -11.883535 0 1122700 -11.883535 -11.883535 9.6321073e-05 -8.8689406e-05 -0.00020022889 0.00057788152 -11.883535 0 1122800 -11.883535 -11.883535 2.0528069e-05 3.6775097e-05 -7.0489185e-05 9.5298296e-05 -11.883535 0 1122900 -11.883535 -11.883535 1.4807282e-07 -2.5610327e-07 -1.4146701e-07 8.4178875e-07 -11.883535 0 1123000 -11.883535 -11.883535 1.9000784e-09 2.0567039e-09 3.1901981e-09 4.5333324e-10 -11.883535 0 1123041 -11.883535 -11.883535 3.4710035e-10 1.6550694e-08 -4.8077507e-09 -1.0701642e-08 -11.883535 0 Loop time of 0.995983 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 = -11.8831881231 -11.8835346823 -11.8835346823 Force two-norm initial, final = 0.0866642 9.22404e-12 Force max component initial, final = 0.0792112 7.44532e-12 Final line search alpha, max atom move = 1 7.44532e-12 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85096 | 0.85096 | 0.85096 | 0.0 | 85.44 Neigh | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.20 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 3.84 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.1039 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 2 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 : 1123041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123041 -11.87924 -11.87924 49.798147 -19.660728 21.809038 147.24613 -11.87924 0 1123100 -11.879475 -11.879475 1.2388821 -3.0856487 2.1028598 4.6994352 -11.879475 0 1123200 -11.879482 -11.879482 -0.56168372 0.031055632 -1.1375916 -0.57851521 -11.879482 0 1123300 -11.879483 -11.879483 -0.11120594 0.0034727052 -0.21435916 -0.12273138 -11.879483 0 1123400 -11.879483 -11.879483 -0.0022090459 -0.0023792984 -0.0021506506 -0.0020971888 -11.879483 0 1123500 -11.879483 -11.879483 0.011912084 0.014116605 0.013267608 0.0083520407 -11.879483 0 1123600 -11.879483 -11.879483 0.001435068 0.0033613544 0.0031758103 -0.0022319607 -11.879483 0 1123700 -11.879483 -11.879483 -0.00033319816 0.00015768854 0.00019590733 -0.0013531904 -11.879483 0 1123702 -11.879483 -11.879483 0.00026523996 -0.00056545554 -0.00062621258 0.001987388 -11.879483 0 Loop time of 0.888956 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.87924009 -11.8794825048 -11.8794825048 Force two-norm initial, final = 0.0722238 1.00571e-06 Force max component initial, final = 0.0662336 8.93943e-07 Final line search alpha, max atom move = 1 8.93943e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75855 | 0.75855 | 0.75855 | 0.0 | 85.33 Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.23 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 3.87 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.09324 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 2 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 : 1123702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123702 -11.876204 -11.876204 37.856826 -16.150268 16.182672 113.53807 -11.876204 0 1123800 -11.876349 -11.876349 -1.0970113 -0.015005006 -1.1153025 -2.1607263 -11.876349 0 1123900 -11.876349 -11.876349 -0.062151475 -0.34541935 -0.067968133 0.22693306 -11.876349 0 1124000 -11.876349 -11.876349 -0.00076283095 0.0048203393 -0.00036086727 -0.0067479648 -11.876349 0 1124057 -11.876349 -11.876349 -3.2465997e-06 0.00015543213 3.5446687e-05 -0.00020061862 -11.876349 0 Loop time of 0.502618 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8762035225 -11.8763490782 -11.8763490782 Force two-norm initial, final = 0.0556818 5.8076e-07 Force max component initial, final = 0.0510853 9.60565e-08 Final line search alpha, max atom move = 0.5 4.80283e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42662 | 0.42662 | 0.42662 | 0.0 | 84.88 Neigh | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.40 Comm | 0.019505 | 0.019505 | 0.019505 | 0.0 | 3.88 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.07 Other | | 0.05405 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 2 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 : 1124057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124057 -11.874106 -11.874106 26.092514 -12.014553 11.245411 79.046684 -11.874106 0 1124100 -11.874176 -11.874176 -1.8659125 -2.4945346 1.4094242 -4.5126273 -11.874176 0 1124200 -11.874177 -11.874177 0.097220958 0.13085584 0.12919963 0.031607401 -11.874177 0 1124300 -11.874177 -11.874177 0.00027003865 -0.00039589775 0.00083606752 0.00036994617 -11.874177 0 1124400 -11.874177 -11.874177 0.00014374429 0.00016536243 5.4109572e-05 0.00021176086 -11.874177 0 1124474 -11.874177 -11.874177 -1.3490929e-05 0.00020015921 -0.0001454541 -9.5177897e-05 -11.874177 0 Loop time of 0.568949 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8741064657 -11.8741770574 -11.8741770574 Force two-norm initial, final = 0.0387582 1.20946e-07 Force max component initial, final = 0.035574 9.00951e-08 Final line search alpha, max atom move = 1 9.00951e-08 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48679 | 0.48679 | 0.48679 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.81 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.07 Other | | 0.05998 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124474 -11.872961 -11.872961 14.490886 -4.9895951 5.7988153 42.663437 -11.872961 0 1124500 -11.872981 -11.872981 -0.29526229 -0.90592718 -0.28335919 0.30349951 -11.872981 0 1124600 -11.872982 -11.872982 -0.043634995 -0.20136647 0.057322324 0.013139155 -11.872982 0 1124700 -11.872982 -11.872982 0.0089460565 -0.024991637 0.12632311 -0.074493304 -11.872982 0 1124800 -11.872982 -11.872982 0.0030748176 0.0034105115 -0.0014041557 0.0072180969 -11.872982 0 1124829 -11.872982 -11.872982 -2.8263673e-06 3.1665547e-05 -8.4563717e-05 4.4419067e-05 -11.872982 0 Loop time of 0.464807 on 1 procs for 355 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 = -11.8729609184 -11.8729823549 -11.8729823549 Force two-norm initial, final = 0.020859 7.30533e-07 Force max component initial, final = 0.0192031 1.62304e-07 Final line search alpha, max atom move = 0.5 8.11522e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39761 | 0.39761 | 0.39761 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 3.87 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.07 Other | | 0.0488 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124829 -11.872763 -11.872763 2.4385957 -1.7324294 1.0685407 7.9796758 -11.872763 0 1124900 -11.872764 -11.872764 -0.0066993774 0.022647985 0.0073289424 -0.05007506 -11.872764 0 1125000 -11.872764 -11.872764 -6.3215514e-05 -6.6237547e-05 -4.8969268e-05 -7.4439728e-05 -11.872764 0 1125100 -11.872764 -11.872764 -3.8378951e-06 -5.1183657e-06 -3.326014e-06 -3.0693055e-06 -11.872764 0 1125200 -11.872764 -11.872764 -1.8760721e-08 -1.4472659e-08 -2.0865221e-08 -2.0944284e-08 -11.872764 0 1125202 -11.872764 -11.872764 8.3382992e-08 4.6235558e-08 5.5606159e-08 1.4830726e-07 -11.872764 0 Loop time of 0.510582 on 1 procs for 373 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 = -11.8727632844 -11.8727640454 -11.8727640454 Force two-norm initial, final = 0.00395474 7.46224e-11 Force max component initial, final = 0.00359201 6.67596e-11 Final line search alpha, max atom move = 1 6.67596e-11 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4387 | 0.4387 | 0.4387 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 3.75 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.07 Other | | 0.05229 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125202 -11.873515 -11.873515 -9.1271339 3.5064302 -3.7905196 -27.097312 -11.873515 0 1125300 -11.873523 -11.873523 -0.064702503 -0.053507136 -0.033698212 -0.10690216 -11.873523 0 1125400 -11.873523 -11.873523 0.00029379764 -0.0070160595 -0.0024792501 0.010376702 -11.873523 0 1125500 -11.873523 -11.873523 0.0039008306 0.004342444 0.0055188222 0.0018412255 -11.873523 0 1125557 -11.873523 -11.873523 -3.2158882e-06 5.3514446e-05 -6.4654708e-05 1.492597e-06 -11.873523 0 Loop time of 0.562303 on 1 procs for 355 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 = -11.873514894 -11.8735232461 -11.8735232461 Force two-norm initial, final = 0.0131945 5.86036e-07 Force max component initial, final = 0.0121979 1.18753e-07 Final line search alpha, max atom move = 0.5 5.93765e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47814 | 0.47814 | 0.47814 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 3.79 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.07 Other | | 0.0624 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125557 -11.875213 -11.875213 -19.046549 9.881674 -8.0993138 -58.922006 -11.875213 0 1125600 -11.875255 -11.875255 -0.4259028 -2.0672657 2.9748807 -2.1853234 -11.875255 0 1125700 -11.875256 -11.875256 -0.10971857 -0.19530372 -0.0074462369 -0.12640576 -11.875256 0 1125800 -11.875256 -11.875256 -3.8006614e-05 -0.00010972005 7.8913764e-05 -8.3213555e-05 -11.875256 0 1125900 -11.875256 -11.875256 -3.7561934e-06 -5.6293545e-06 -1.9421689e-06 -3.6970567e-06 -11.875256 0 1126000 -11.875256 -11.875256 -2.2338419e-09 -7.6609168e-08 7.1615557e-08 -1.7079145e-09 -11.875256 0 1126068 -11.875256 -11.875256 -4.0697506e-10 2.7591391e-09 -7.9697215e-09 3.9896573e-09 -11.875256 0 Loop time of 0.696473 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8752134455 -11.8752558718 -11.8752558718 Force two-norm initial, final = 0.0289514 4.27661e-12 Force max component initial, final = 0.0265224 3.587e-12 Final line search alpha, max atom move = 1 3.587e-12 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59824 | 0.59824 | 0.59824 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 3.75 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.07158 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126068 -11.877852 -11.877852 -30.204477 12.657974 -12.586419 -90.684985 -11.877852 0 1126100 -11.877948 -11.877948 0.55838334 0.70960401 4.6858154 -3.7202694 -11.877948 0 1126200 -11.877954 -11.877954 0.83297611 -0.36847543 1.662126 1.2052778 -11.877954 0 1126300 -11.877954 -11.877954 -0.31358418 -0.74164706 -0.26271414 0.063608674 -11.877954 0 1126400 -11.877954 -11.877954 0.15224497 0.073140629 0.028437254 0.35515704 -11.877954 0 1126500 -11.877954 -11.877954 -0.00069750635 -0.0040527636 0.0048800221 -0.0029197776 -11.877954 0 1126600 -11.877954 -11.877954 -0.00040073509 -0.00038355209 -0.0014833586 0.00066470537 -11.877954 0 1126700 -11.877954 -11.877954 1.6211444e-05 1.9093705e-05 1.0478764e-05 1.9061863e-05 -11.877954 0 1126774 -11.877954 -11.877954 -5.8289494e-10 -3.1293709e-09 1.1126892e-08 -9.7462058e-09 -11.877954 0 Loop time of 0.987509 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8778520172 -11.8779542112 -11.8779542112 Force two-norm initial, final = 0.044402 6.38729e-11 Force max component initial, final = 0.0408149 1.30297e-11 Final line search alpha, max atom move = 0.5 6.51484e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84706 | 0.84706 | 0.84706 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 3.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.1023 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126774 -11.881415 -11.881415 -39.839679 16.276431 -16.551111 -119.24436 -11.881415 0 1126800 -11.88158 -11.88158 -4.1632796 -6.5366689 -6.771332 0.81816199 -11.88158 0 1126900 -11.881597 -11.881597 -0.060672142 -0.13978961 0.0857134 -0.12794022 -11.881597 0 1127000 -11.881597 -11.881597 0.027943178 -0.034899329 0.084633591 0.034095271 -11.881597 0 1127100 -11.881597 -11.881597 0.0012347117 0.0035672027 0.0028813345 -0.0027444021 -11.881597 0 1127200 -11.881597 -11.881597 1.0850269e-05 -4.4802466e-05 -0.0001121872 0.00018954048 -11.881597 0 1127300 -11.881597 -11.881597 -3.145196e-07 -2.7884497e-07 -3.3520609e-07 -3.2950772e-07 -11.881597 0 1127400 -11.881597 -11.881597 -9.8024225e-10 -1.2420353e-08 7.6953264e-09 1.7842994e-09 -11.881597 0 1127454 -11.881597 -11.881597 -1.5954507e-09 -2.9234982e-09 -1.0679319e-09 -7.9492194e-10 -11.881597 0 Loop time of 0.916891 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8814147114 -11.8815966226 -11.8815966226 Force two-norm initial, final = 0.0584286 1.52399e-12 Force max component initial, final = 0.0536587 1.31516e-12 Final line search alpha, max atom move = 1 1.31516e-12 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78832 | 0.78832 | 0.78832 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 3.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.09322 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 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 : 1127454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127454 -11.885845 -11.885845 -48.589926 20.263848 -20.760008 -145.27362 -11.885845 0 1127500 -11.886113 -11.886113 2.8174431 -3.5756954 -6.7587884 18.786813 -11.886113 0 1127600 -11.886119 -11.886119 -0.94712286 -0.045346174 -2.0209162 -0.7751062 -11.886119 0 1127700 -11.88612 -11.88612 -0.15336576 -0.2747666 0.0035783686 -0.18890904 -11.88612 0 1127800 -11.88612 -11.88612 -0.033009569 -0.0086159309 -0.066445184 -0.023967591 -11.88612 0 1127900 -11.88612 -11.88612 0.0045031908 0.020217044 0.0038340516 -0.010541524 -11.88612 0 1127911 -11.88612 -11.88612 -0.0046145355 -0.0033383285 -0.004392287 -0.0061129911 -11.88612 0 Loop time of 0.671561 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 = -11.8858450745 -11.886119507 -11.886119507 Force two-norm initial, final = 0.0712541 4.17151e-06 Force max component initial, final = 0.0653554 2.75017e-06 Final line search alpha, max atom move = 1 2.75017e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57222 | 0.57222 | 0.57222 | 0.0 | 85.21 Neigh | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.33 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.07106 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 2 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 : 1127911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127911 -11.891013 -11.891013 -55.489546 24.258285 -25.363482 -165.36344 -11.891013 0 1128000 -11.891376 -11.891376 0.18417209 -0.074734074 0.68774061 -0.060490259 -11.891376 0 1128100 -11.891376 -11.891376 0.061847875 -0.21601731 0.09812679 0.30343414 -11.891376 0 1128200 -11.891376 -11.891376 -0.0077567735 -0.011294567 -0.00074276164 -0.011232992 -11.891376 0 1128267 -11.891376 -11.891376 1.0815984e-05 1.5538345e-05 1.7676185e-05 -7.6657834e-07 -11.891376 0 Loop time of 0.482804 on 1 procs for 356 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 = -11.8910129321 -11.8913757756 -11.8913757756 Force two-norm initial, final = 0.0813322 2.63029e-07 Force max component initial, final = 0.0743711 5.08732e-08 Final line search alpha, max atom move = 0.5 2.54366e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41448 | 0.41448 | 0.41448 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 3.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Other | | 0.04956 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1128267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128267 -11.896664 -11.896664 -61.01319 25.636682 -29.647831 -179.02842 -11.896664 0 1128300 -11.897067 -11.897067 1.4759704 22.82665 -19.496421 1.0976829 -11.897067 0 1128400 -11.897087 -11.897087 0.69656088 0.4005181 1.7797475 -0.090582977 -11.897087 0 1128500 -11.897088 -11.897088 -0.37403814 -0.57761588 0.05802554 -0.60252409 -11.897088 0 1128600 -11.897088 -11.897088 -0.12432228 -0.29804789 -0.0064088401 -0.068510108 -11.897088 0 1128700 -11.897088 -11.897088 -0.0084788623 -0.010254107 -0.014299722 -0.00088275858 -11.897088 0 1128759 -11.897088 -11.897088 -2.477346e-05 2.1235028e-05 -1.2514761e-05 -8.3040647e-05 -11.897088 0 Loop time of 0.665385 on 1 procs for 492 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 = -11.8966644662 -11.897087829 -11.897087829 Force two-norm initial, final = 0.0880608 1.55548e-07 Force max component initial, final = 0.0804897 3.73363e-08 Final line search alpha, max atom move = 0.5 1.86682e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56851 | 0.56851 | 0.56851 | 0.0 | 85.44 Neigh | 0.0050199 | 0.0050199 | 0.0050199 | 0.0 | 0.75 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 3.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.07 Other | | 0.06654 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 4 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 : 1128759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128759 -11.902328 -11.902328 -58.261626 28.799784 -31.77975 -171.80491 -11.902328 0 1128800 -11.902716 -11.902716 -1.2891344 -0.98179489 -4.9457622 2.060154 -11.902716 0 1128900 -11.902733 -11.902733 0.82318314 0.40539646 1.1799717 0.88418131 -11.902733 0 1129000 -11.902734 -11.902734 -0.029574727 -0.33730862 0.17000822 0.078576221 -11.902734 0 1129100 -11.902734 -11.902734 -0.001538621 0.0062589331 -0.0050727752 -0.0058020209 -11.902734 0 1129200 -11.902734 -11.902734 -8.3074633e-05 -0.00019549687 -0.0036809716 0.0036272446 -11.902734 0 1129300 -11.902734 -11.902734 7.493365e-05 5.2354165e-05 8.9796134e-05 8.2650651e-05 -11.902734 0 1129400 -11.902734 -11.902734 7.7244228e-08 7.2489226e-07 2.6690401e-07 -7.6006358e-07 -11.902734 0 1129465 -11.902734 -11.902734 -9.2324003e-09 -1.2425879e-08 -2.5494875e-09 -1.2721834e-08 -11.902734 0 Loop time of 0.971131 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.902327956 -11.902733514 -11.902733514 Force two-norm initial, final = 0.0852642 5.17241e-11 Force max component initial, final = 0.0772141 1.26867e-11 Final line search alpha, max atom move = 0.5 6.34336e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8323 | 0.8323 | 0.8323 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 3.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.07 Other | | 0.1009 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129465 -11.907222 -11.907222 -50.338579 29.022075 -32.563044 -147.47477 -11.907222 0 1129500 -11.907502 -11.907502 -6.8468928 -8.8529517 -3.8811095 -7.8066172 -11.907502 0 1129600 -11.907516 -11.907516 0.67853295 0.69706564 2.0599477 -0.7214145 -11.907516 0 1129700 -11.907517 -11.907517 -0.29442108 -0.24346142 -0.24603555 -0.39376626 -11.907517 0 1129800 -11.907517 -11.907517 0.14203677 0.17333659 0.076430895 0.17634284 -11.907517 0 1129900 -11.907517 -11.907517 -0.0033635388 0.020493667 -0.0098014327 -0.020782851 -11.907517 0 1130000 -11.907517 -11.907517 0.00010066141 0.0044596321 0.0028329323 -0.0069905802 -11.907517 0 1130100 -11.907517 -11.907517 6.648174e-06 -1.0487957e-05 8.0987435e-05 -5.0554955e-05 -11.907517 0 1130171 -11.907517 -11.907517 2.5848899e-07 -4.3177188e-06 3.2195421e-06 1.8736436e-06 -11.907517 0 Loop time of 1.05353 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.90722169 -11.9075165895 -11.9075165895 Force two-norm initial, final = 0.0738883 2.05936e-08 Force max component initial, final = 0.066257 3.8337e-09 Final line search alpha, max atom move = 0.5 1.91685e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8971 | 0.8971 | 0.8971 | 0.0 | 85.15 Neigh | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.20 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 3.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.1135 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 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 : 1130171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130171 -11.910306 -11.910306 -30.116241 29.481956 -29.892443 -89.938237 -11.910306 0 1130200 -11.91041 -11.91041 -1.9859662 5.8044376 -11.553092 -0.20924448 -11.91041 0 1130300 -11.910418 -11.910418 -0.26698729 -0.72703802 -0.61742957 0.54350571 -11.910418 0 1130400 -11.910418 -11.910418 0.33725596 0.17455985 0.33343372 0.5037743 -11.910418 0 1130500 -11.910418 -11.910418 -0.028035199 -0.075163731 -0.016920206 0.0079783393 -11.910418 0 1130600 -11.910418 -11.910418 -0.0058605197 -0.0025136397 -0.0068833022 -0.0081846174 -11.910418 0 1130700 -11.910418 -11.910418 -2.6050036e-05 -4.327693e-05 1.3648265e-05 -4.8521444e-05 -11.910418 0 1130713 -11.910418 -11.910418 2.0917468e-05 2.4034404e-06 8.5792273e-05 -2.5443311e-05 -11.910418 0 Loop time of 0.73621 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 = -11.9103064433 -11.9104182718 -11.9104182718 Force two-norm initial, final = 0.0474758 4.7322e-08 Force max component initial, final = 0.0403957 3.85315e-08 Final line search alpha, max atom move = 1 3.85315e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6326 | 0.6326 | 0.6326 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 3.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.07525 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1130713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130713 -11.910517 -11.910517 -0.98622642 26.588158 -24.514773 -5.0320638 -11.910517 0 1130800 -11.910518 -11.910518 0.0033906346 0.0026284439 0.006331552 0.001211908 -11.910518 0 1130867 -11.910518 -11.910518 0.011988847 0.019959528 0.015021679 0.00098533478 -11.910518 0 Loop time of 0.21048 on 1 procs for 154 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 = -11.910517015 -11.9105184493 -11.9105184493 Force two-norm initial, final = 0.0164219 1.13302e-05 Force max component initial, final = 0.0119401 8.96242e-06 Final line search alpha, max atom move = 1 8.96242e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18101 | 0.18101 | 0.18101 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078626 | 0.0078626 | 0.0078626 | 0.0 | 3.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.07 Other | | 0.02143 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1130867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130867 -11.907386 -11.907386 34.840627 21.849879 -15.400236 98.072238 -11.907386 0 1130900 -11.907499 -11.907499 5.1729532 3.0241402 10.299458 2.1952611 -11.907499 0 1131000 -11.907504 -11.907504 0.62850519 0.45696818 0.47836698 0.95018041 -11.907504 0 1131100 -11.907504 -11.907504 -5.7253153e-05 -0.033096362 0.027063917 0.0058606849 -11.907504 0 1131200 -11.907504 -11.907504 0.00013032284 -0.0019021705 0.0024084477 -0.00011530868 -11.907504 0 1131300 -11.907504 -11.907504 0.0012427144 -0.0018910405 -4.3283923e-05 0.0056624676 -11.907504 0 1131400 -11.907504 -11.907504 1.3438425e-05 -0.00037931066 -0.00021213353 0.00063175947 -11.907504 0 1131500 -11.907504 -11.907504 -5.6814918e-05 -0.00040450891 -0.00044763169 0.00068169585 -11.907504 0 1131600 -11.907504 -11.907504 -0.00010422419 -0.00010020405 -9.3409064e-05 -0.00011905945 -11.907504 0 1131700 -11.907504 -11.907504 -2.3075441e-06 -4.8047182e-06 -6.0174819e-07 -1.5161659e-06 -11.907504 0 1131800 -11.907504 -11.907504 9.1697915e-09 -6.7751763e-08 7.4686814e-09 8.7792456e-08 -11.907504 0 1131853 -11.907504 -11.907504 -6.0845132e-10 -1.1395212e-09 2.5944445e-10 -9.4527725e-10 -11.907504 0 Loop time of 1.42625 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9073864748 -11.9075044561 -11.9075044561 Force two-norm initial, final = 0.0489709 7.82164e-13 Force max component initial, final = 0.0440417 5.11813e-13 Final line search alpha, max atom move = 1 5.11813e-13 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053796 | 0.053796 | 0.053796 | 0.0 | 3.77 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.07 Other | | 0.1512 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1131853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131853 -11.901448 -11.901448 66.762107 13.469011 -4.9227969 191.74011 -11.901448 0 1131900 -11.901866 -11.901866 1.4640544 -3.1811984 26.537218 -18.963856 -11.901866 0 1132000 -11.901879 -11.901879 -0.080499422 -0.15624034 -0.023434352 -0.061823579 -11.901879 0 1132100 -11.901879 -11.901879 -0.0053291439 -0.0067757928 -0.017227577 0.0080159381 -11.901879 0 1132200 -11.901879 -11.901879 -3.8836144e-06 1.8732762e-05 -4.8620388e-06 -2.5521566e-05 -11.901879 0 1132300 -11.901879 -11.901879 -1.1905299e-05 -1.6739608e-05 -1.0417007e-05 -8.5592813e-06 -11.901879 0 1132400 -11.901879 -11.901879 -1.817409e-06 -2.5916752e-06 -4.8303852e-06 1.9698336e-06 -11.901879 0 1132500 -11.901879 -11.901879 -6.2014513e-06 -7.3761867e-06 -6.6915378e-06 -4.5366295e-06 -11.901879 0 1132559 -11.901879 -11.901879 -6.0415293e-09 -4.5444627e-08 -3.2369147e-07 3.5101151e-07 -11.901879 0 Loop time of 0.961902 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9014477222 -11.9018788065 -11.9018788065 Force two-norm initial, final = 0.0930987 1.11913e-09 Force max component initial, final = 0.0861203 2.61099e-10 Final line search alpha, max atom move = 0.5 1.30549e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8211 | 0.8211 | 0.8211 | 0.0 | 85.36 Neigh | 0.0061481 | 0.0061481 | 0.0061481 | 0.0 | 0.64 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 3.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.07 Other | | 0.09754 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 1132559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132559 -11.893923 -11.893923 88.020973 2.5671642 3.0491929 258.44656 -11.893923 0 1132600 -11.894634 -11.894634 5.8705575 6.7638392 6.6776007 4.1702325 -11.894634 0 1132700 -11.894665 -11.894665 0.073783682 -0.14312804 -0.23167879 0.59615788 -11.894665 0 1132800 -11.894666 -11.894666 -0.008121324 -0.0062278623 -0.0065265872 -0.011609523 -11.894666 0 1132886 -11.894666 -11.894666 -0.00058892576 -0.00064939166 -0.000620585 -0.00049680062 -11.894666 0 Loop time of 0.481005 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8939229874 -11.8946655636 -11.8946655636 Force two-norm initial, final = 0.12499 6.24055e-07 Force max component initial, final = 0.11612 2.91935e-07 Final line search alpha, max atom move = 1 2.91935e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40341 | 0.40341 | 0.40341 | 0.0 | 83.87 Neigh | 0.0082476 | 0.0082476 | 0.0082476 | 0.0 | 1.71 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 3.85 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.05043 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 8 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 : 1132886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132886 -11.885994 -11.885994 96.155059 -6.2378733 7.5791713 287.12388 -11.885994 0 1132900 -11.886755 -11.886755 -18.558502 9.8955161 -28.170431 -37.40059 -11.886755 0 1133000 -11.88688 -11.88688 8.2962997 5.4548654 3.3777618 16.056272 -11.88688 0 1133100 -11.886884 -11.886884 -0.820138 -1.9284117 -0.87633603 0.34433374 -11.886884 0 1133200 -11.886885 -11.886885 0.0616046 -0.06804967 0.41734678 -0.16448331 -11.886885 0 1133300 -11.886885 -11.886885 -0.071894563 -0.066532524 0.087486013 -0.23663718 -11.886885 0 1133400 -11.886885 -11.886885 0.0021481994 0.0020499531 -0.0032617535 0.0076563984 -11.886885 0 1133500 -11.886885 -11.886885 -0.00022742292 0.00010306925 -0.000356452 -0.000428886 -11.886885 0 1133600 -11.886885 -11.886885 -4.8810917e-06 -7.0582143e-06 -8.5193521e-07 -6.7331255e-06 -11.886885 0 1133700 -11.886885 -11.886885 -7.058891e-08 -1.2326209e-07 -2.9610669e-08 -5.889397e-08 -11.886885 0 1133705 -11.886885 -11.886885 1.2288928e-09 -8.5461588e-10 3.9901252e-09 5.5116915e-10 -11.886885 0 Loop time of 1.11141 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 = -11.8859936095 -11.8868848552 -11.8868848552 Force two-norm initial, final = 0.138831 4.62576e-12 Force max component initial, final = 0.129062 1.79434e-12 Final line search alpha, max atom move = 1 1.79434e-12 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95527 | 0.95527 | 0.95527 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041661 | 0.041661 | 0.041661 | 0.0 | 3.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.1135 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133705 -11.878389 -11.878389 95.655184 -11.506044 9.7329197 288.73868 -11.878389 0 1133800 -11.879269 -11.879269 -1.039462 -2.8487244 2.1481803 -2.4178421 -11.879269 0 1133900 -11.879271 -11.879271 -0.16627554 -0.52917111 0.68996408 -0.65961957 -11.879271 0 1134000 -11.879271 -11.879271 -0.41938706 -0.49929236 -0.40508538 -0.35378343 -11.879271 0 1134100 -11.879271 -11.879271 -0.016981201 -0.017926232 -0.018515245 -0.014502124 -11.879271 0 1134200 -11.879271 -11.879271 0.00069183543 0.00087226457 0.001428849 -0.00022560731 -11.879271 0 1134236 -11.879271 -11.879271 -0.00013394263 -0.00034532768 -0.00061970919 0.00056320899 -11.879271 0 Loop time of 0.725543 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 = -11.8783893173 -11.8792711218 -11.8792711218 Force two-norm initial, final = 0.139498 4.2226e-07 Force max component initial, final = 0.129851 2.78819e-07 Final line search alpha, max atom move = 1 2.78819e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62198 | 0.62198 | 0.62198 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027652 | 0.027652 | 0.027652 | 0.0 | 3.81 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.07 Other | | 0.0753 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134236 -11.871501 -11.871501 88.739862 -15.019772 10.520381 270.71898 -11.871501 0 1134300 -11.872263 -11.872263 -3.7452207 -1.8650397 -5.8728155 -3.4978069 -11.872263 0 1134400 -11.872271 -11.872271 -0.33064846 0.98466684 -0.55890304 -1.4177092 -11.872271 0 1134500 -11.872271 -11.872271 -0.00474548 0.052403062 -0.0061176039 -0.060521898 -11.872271 0 1134600 -11.872271 -11.872271 0.034424728 0.037370704 0.037311053 0.028592428 -11.872271 0 1134685 -11.872271 -11.872271 -0.0034572494 -0.0048498209 -0.0048050223 -0.00071690493 -11.872271 0 Loop time of 0.678604 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8715007196 -11.872271285 -11.872271285 Force two-norm initial, final = 0.130726 3.13651e-06 Force max component initial, final = 0.121809 2.18343e-06 Final line search alpha, max atom move = 1 2.18343e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57078 | 0.57078 | 0.57078 | 0.0 | 84.11 Neigh | 0.0090742 | 0.0090742 | 0.0090742 | 0.0 | 1.34 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 3.81 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.07231 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 9 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 : 1134685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134685 -11.865516 -11.865516 78.632535 -16.349167 9.2891072 242.95766 -11.865516 0 1134700 -11.866038 -11.866038 -22.253341 -22.793801 -33.256967 -10.709254 -11.866038 0 1134800 -11.866128 -11.866128 -0.79633025 -3.1724456 -0.48831959 1.2717745 -11.866128 0 1134900 -11.866129 -11.866129 -0.80454086 -2.1533035 -0.22347077 -0.036848305 -11.866129 0 1135000 -11.86613 -11.86613 0.28957378 -0.26420319 0.59816757 0.53475697 -11.86613 0 1135100 -11.86613 -11.86613 -0.017175592 0.063994794 -0.082142979 -0.033378589 -11.86613 0 1135200 -11.86613 -11.86613 -0.025716639 0.006941619 -0.060459587 -0.023631948 -11.86613 0 1135300 -11.86613 -11.86613 -0.0012214651 0.0027917453 -0.006800111 0.00034397041 -11.86613 0 1135400 -11.86613 -11.86613 0.00029088161 6.471515e-05 0.00088155504 -7.3625374e-05 -11.86613 0 1135500 -11.86613 -11.86613 -2.0973128e-05 -0.00016315461 5.4191417e-05 4.6043809e-05 -11.86613 0 1135600 -11.86613 -11.86613 6.9425646e-08 -2.0250308e-09 2.1982963e-07 -9.5276613e-09 -11.86613 0 1135665 -11.86613 -11.86613 -1.6748329e-09 -2.1492223e-09 -1.1811666e-09 -1.6941099e-09 -11.86613 0 Loop time of 1.35057 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8655159353 -11.8661296374 -11.8661296374 Force two-norm initial, final = 0.117161 1.71243e-12 Force max component initial, final = 0.109372 9.68012e-13 Final line search alpha, max atom move = 1 9.68012e-13 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 85.55 Neigh | 0.0040288 | 0.0040288 | 0.0040288 | 0.0 | 0.30 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 3.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.07 Other | | 0.1391 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 4 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 : 1135665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135665 -11.86048 -11.86048 65.414829 -17.387841 8.2420332 205.39029 -11.86048 0 1135700 -11.860909 -11.860909 10.022728 -14.590715 37.607989 7.0509109 -11.860909 0 1135800 -11.860928 -11.860928 0.0049927984 -0.21239872 0.21075554 0.016621581 -11.860928 0 1135900 -11.860928 -11.860928 0.024503127 0.062572906 0.015519479 -0.0045830051 -11.860928 0 1136000 -11.860928 -11.860928 -0.001506183 0.00012343255 -0.0037506249 -0.00089135655 -11.860928 0 1136020 -11.860928 -11.860928 -7.0245029e-07 -7.1403965e-07 -2.7267913e-05 2.5874602e-05 -11.860928 0 Loop time of 0.522628 on 1 procs for 355 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 = -11.8604801838 -11.8609279166 -11.8609279166 Force two-norm initial, final = 0.0992043 1.58796e-07 Force max component initial, final = 0.0925016 2.83937e-08 Final line search alpha, max atom move = 0.5 1.41969e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44477 | 0.44477 | 0.44477 | 0.0 | 85.10 Neigh | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.38 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 3.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.06 Other | | 0.05554 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 2 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 : 1136020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136020 -11.856376 -11.856376 53.386014 -15.642923 7.3053701 168.4956 -11.856376 0 1136100 -11.85668 -11.85668 0.012666891 0.23420129 -0.72062949 0.52442887 -11.85668 0 1136200 -11.85668 -11.85668 -0.2089247 -0.052940685 -0.24910188 -0.32473154 -11.85668 0 1136300 -11.856681 -11.856681 -0.028814095 0.0033941226 -0.048057294 -0.041779114 -11.856681 0 1136375 -11.856681 -11.856681 3.2556987e-06 -1.7085731e-05 3.8211311e-06 2.3031696e-05 -11.856681 0 Loop time of 0.492428 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8563763569 -11.8566805007 -11.8566805007 Force two-norm initial, final = 0.0813887 3.10157e-07 Force max component initial, final = 0.0759149 5.96956e-08 Final line search alpha, max atom move = 0.5 2.98478e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41627 | 0.41627 | 0.41627 | 0.0 | 84.53 Neigh | 0.0072019 | 0.0072019 | 0.0072019 | 0.0 | 1.46 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 3.81 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.07 Other | | 0.04977 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 7 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 : 1136375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136375 -11.853183 -11.853183 41.951081 -11.831019 5.4849424 132.19932 -11.853183 0 1136400 -11.853354 -11.853354 -12.539123 -41.555992 12.226734 -8.2881118 -11.853354 0 1136500 -11.853371 -11.853371 -0.006363396 -0.085337581 -0.023971315 0.090218707 -11.853371 0 1136600 -11.853371 -11.853371 -0.00072198257 -0.0015094218 -0.00092063236 0.00026410647 -11.853371 0 1136700 -11.853371 -11.853371 -5.5066926e-05 -0.00011266491 -4.5235071e-05 -7.3008001e-06 -11.853371 0 1136730 -11.853371 -11.853371 -2.5452576e-07 1.7585607e-05 -1.7517812e-05 -8.3137299e-07 -11.853371 0 Loop time of 0.48558 on 1 procs for 355 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 = -11.8531827842 -11.8533709713 -11.8533709713 Force two-norm initial, final = 0.0637561 4.91684e-08 Force max component initial, final = 0.0595811 1.00215e-08 Final line search alpha, max atom move = 0.5 5.01077e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41687 | 0.41687 | 0.41687 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 3.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.0499 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136730 -11.850879 -11.850879 29.347275 -10.527501 3.5164773 95.05285 -11.850879 0 1136800 -11.850975 -11.850975 2.5879222 1.1661035 5.2438389 1.3538242 -11.850975 0 1136900 -11.850977 -11.850977 0.42412029 0.75495678 1.0834009 -0.56599684 -11.850977 0 1137000 -11.850977 -11.850977 0.11888949 0.37756516 -0.0763404 0.055443705 -11.850977 0 1137100 -11.850977 -11.850977 -0.00026226758 -0.0048744334 0.0010711967 0.0030164339 -11.850977 0 1137200 -11.850977 -11.850977 0.0004530248 0.00023707252 -0.0042224708 0.0053444726 -11.850977 0 1137300 -11.850977 -11.850977 0.00052151018 0.00019120134 0.0019763914 -0.00060306219 -11.850977 0 1137400 -11.850977 -11.850977 0.00046088155 0.00041681222 -0.00057261256 0.001538445 -11.850977 0 1137500 -11.850977 -11.850977 -0.00014254016 -0.00024923963 -8.3203318e-05 -9.5177521e-05 -11.850977 0 1137600 -11.850977 -11.850977 -9.5381015e-08 -4.132243e-08 -1.4642199e-07 -9.8398627e-08 -11.850977 0 1137700 -11.850977 -11.850977 -8.6841728e-10 -1.9333962e-09 -8.3311392e-10 1.6125833e-10 -11.850977 0 1137716 -11.850977 -11.850977 -6.2624775e-10 -1.90211e-09 -3.8828964e-10 4.1165642e-10 -11.850977 0 Loop time of 1.36756 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 = -11.8508785212 -11.8509774307 -11.8509774307 Force two-norm initial, final = 0.0459094 1.17683e-12 Force max component initial, final = 0.0428508 8.57671e-13 Final line search alpha, max atom move = 1 8.57671e-13 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 3.79 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1423 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137716 -11.849435 -11.849435 18.464993 -6.5900669 2.4372076 59.547838 -11.849435 0 1137800 -11.849474 -11.849474 0.16058877 -0.01172863 0.31982001 0.17367495 -11.849474 0 1137900 -11.849474 -11.849474 0.013685673 0.01545093 0.012459283 0.013146806 -11.849474 0 1138000 -11.849474 -11.849474 -0.00036644706 -0.00020725258 -0.00011267248 -0.00077941613 -11.849474 0 1138071 -11.849474 -11.849474 -4.087978e-08 1.0707481e-06 -7.2868303e-07 -4.6470446e-07 -11.849474 0 Loop time of 0.494488 on 1 procs for 355 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 = -11.8494347247 -11.8494740268 -11.8494740268 Force two-norm initial, final = 0.0287464 2.49662e-08 Force max component initial, final = 0.0268499 6.82286e-09 Final line search alpha, max atom move = 0.5 3.41143e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42407 | 0.42407 | 0.42407 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.77 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.07 Other | | 0.05138 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138071 -11.848839 -11.848839 9.0312274 -0.46260299 1.4978593 26.058426 -11.848839 0 1138100 -11.848846 -11.848846 -0.32069573 -0.84781209 0.13828282 -0.25255791 -11.848846 0 1138200 -11.848846 -11.848846 -0.014411642 0.12298119 -0.14039306 -0.025823056 -11.848846 0 1138300 -11.848846 -11.848846 0.0056541327 -0.0065313164 -0.024124311 0.047618025 -11.848846 0 1138400 -11.848846 -11.848846 0.00011831453 -0.0016153922 0.0013439021 0.00062643371 -11.848846 0 1138426 -11.848846 -11.848846 -4.0211812e-07 3.6269105e-06 -6.9414161e-06 2.1081513e-06 -11.848846 0 Loop time of 0.485379 on 1 procs for 355 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 = -11.8488389463 -11.8488461858 -11.8488461858 Force two-norm initial, final = 0.0124638 7.41237e-08 Force max component initial, final = 0.0117511 1.31519e-08 Final line search alpha, max atom move = 0.5 6.57597e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41458 | 0.41458 | 0.41458 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.88 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.06 Other | | 0.05153 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138426 -11.849085 -11.849085 -3.2800366 0.53213384 -0.58205011 -9.7901935 -11.849085 0 1138500 -11.849086 -11.849086 -0.11622742 -0.17572205 -0.043222698 -0.12973751 -11.849086 0 1138600 -11.849086 -11.849086 -0.031322413 -0.0067442913 -0.090923071 0.003700122 -11.849086 0 1138700 -11.849086 -11.849086 0.0032625083 0.0061375669 -0.0031516406 0.0068015985 -11.849086 0 1138769 -11.849086 -11.849086 0.00063022274 0.00065118886 0.00045957039 0.00077990898 -11.849086 0 Loop time of 0.461688 on 1 procs for 343 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8490846483 -11.8490856394 -11.8490856394 Force two-norm initial, final = 0.00467295 5.44223e-07 Force max component initial, final = 0.00441515 3.5172e-07 Final line search alpha, max atom move = 1 3.5172e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39559 | 0.39559 | 0.39559 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017562 | 0.017562 | 0.017562 | 0.0 | 3.80 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.07 Other | | 0.04814 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138769 -11.850173 -11.850173 -12.759392 4.6853247 -1.2390656 -41.724435 -11.850173 0 1138800 -11.850192 -11.850192 -1.7656736 -2.160713 -2.1404316 -0.99587625 -11.850192 0 1138900 -11.850194 -11.850194 0.42009621 0.29862772 0.76374995 0.19791096 -11.850194 0 1139000 -11.850194 -11.850194 -0.14032549 -0.015762002 -0.25467001 -0.15054445 -11.850194 0 1139100 -11.850194 -11.850194 0.045416252 0.023630179 0.041900326 0.070718251 -11.850194 0 1139200 -11.850194 -11.850194 -0.00030338143 9.6456273e-05 0.00033059548 -0.001337196 -11.850194 0 1139300 -11.850194 -11.850194 -2.0373888e-05 -3.0681899e-05 -1.2466972e-05 -1.7972794e-05 -11.850194 0 1139400 -11.850194 -11.850194 -1.0134479e-06 1.0652622e-07 -2.5492663e-07 -2.8919432e-06 -11.850194 0 1139500 -11.850194 -11.850194 -5.6928171e-08 8.9044802e-08 -1.3131057e-07 -1.2851874e-07 -11.850194 0 1139600 -11.850194 -11.850194 6.8588307e-08 8.7628006e-08 1.1628549e-07 1.8514295e-09 -11.850194 0 1139700 -11.850194 -11.850194 5.3074753e-10 3.5174998e-09 -8.8688725e-09 6.9436153e-09 -11.850194 0 1139757 -11.850194 -11.850194 2.7320985e-09 4.9974861e-09 -3.7095098e-09 6.9083193e-09 -11.850194 0 Loop time of 1.40609 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8501732516 -11.8501936982 -11.8501936982 Force two-norm initial, final = 0.0201419 4.92275e-12 Force max component initial, final = 0.0188163 3.11543e-12 Final line search alpha, max atom move = 1 3.11543e-12 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053877 | 0.053877 | 0.053877 | 0.0 | 3.83 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.08 Other | | 0.1518 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68018 ave 68018 max 68018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68018 Ave neighs/atom = 586.362 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 : 1139757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139757 -11.852115 -11.852115 -22.891293 8.1147752 -2.7447627 -74.043893 -11.852115 0 1139800 -11.852176 -11.852176 4.5916782 7.8720048 0.77946299 5.1235667 -11.852176 0 1139900 -11.852181 -11.852181 -0.34816684 1.0273078 -1.234935 -0.83687327 -11.852181 0 1140000 -11.852181 -11.852181 0.21117669 0.37896485 -0.088481028 0.34304624 -11.852181 0 1140100 -11.852181 -11.852181 -0.082352262 -0.21385206 -0.062295562 0.029090834 -11.852181 0 1140200 -11.852181 -11.852181 -0.01824495 -0.030522968 -0.0089793301 -0.015232552 -11.852181 0 1140239 -11.852181 -11.852181 -0.0049991625 -0.0043314591 -0.0054743894 -0.0051916389 -11.852181 0 Loop time of 0.663223 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8521154821 -11.8521807891 -11.8521807891 Force two-norm initial, final = 0.0357296 4.20894e-06 Force max component initial, final = 0.0333884 2.4682e-06 Final line search alpha, max atom move = 1 2.4682e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56687 | 0.56687 | 0.56687 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 3.83 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.07035 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67978 ave 67978 max 67978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67978 Ave neighs/atom = 586.017 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 : 1140239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140239 -11.854932 -11.854932 -33.517319 9.271609 -4.3372121 -105.48635 -11.854932 0 1140300 -11.85506 -11.85506 6.4589891 6.0934432 7.0192174 6.2643067 -11.85506 0 1140400 -11.855067 -11.855067 -1.0052271 -0.31376408 -0.34327705 -2.3586403 -11.855067 0 1140500 -11.855067 -11.855067 0.40744402 0.7920229 0.69403547 -0.2637263 -11.855067 0 1140600 -11.855067 -11.855067 0.02042858 0.077193681 0.074729802 -0.090637742 -11.855067 0 1140700 -11.855067 -11.855067 0.0027063317 -0.0015227944 -0.0019012691 0.011543059 -11.855067 0 1140800 -11.855067 -11.855067 -0.00014494093 -3.7981423e-05 -5.3759163e-05 -0.0003430822 -11.855067 0 1140900 -11.855067 -11.855067 3.1524051e-06 2.7432284e-06 2.7782201e-06 3.9357668e-06 -11.855067 0 1140947 -11.855067 -11.855067 -3.8008301e-07 -3.5992332e-07 -4.0143968e-07 -3.7888603e-07 -11.855067 0 Loop time of 0.963996 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8549320339 -11.8550673309 -11.8550673309 Force two-norm initial, final = 0.0508304 5.81979e-10 Force max component initial, final = 0.0475592 1.80954e-10 Final line search alpha, max atom move = 0.5 9.04769e-11 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81657 | 0.81657 | 0.81657 | 0.0 | 84.71 Neigh | 0.010053 | 0.010053 | 0.010053 | 0.0 | 1.04 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 3.83 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.07 Other | | 0.09963 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 10 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 : 1140947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140947 -11.85865 -11.85865 -43.133655 11.903948 -5.4710202 -135.83389 -11.85865 0 1141000 -11.858869 -11.858869 -2.7955564 -5.030142 -3.7387391 0.38221191 -11.858869 0 1141100 -11.858879 -11.858879 0.34672737 1.4753895 0.99431482 -1.4295222 -11.858879 0 1141200 -11.858879 -11.858879 -0.047682538 -0.048245819 -0.10358548 0.0087836891 -11.858879 0 1141300 -11.858879 -11.858879 -0.021150179 0.032284629 -0.05531338 -0.040421788 -11.858879 0 1141327 -11.858879 -11.858879 0.00091781283 0.0005143175 0.0012637346 0.00097538635 -11.858879 0 Loop time of 0.662534 on 1 procs for 380 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 = -11.8586502744 -11.8588794992 -11.8588794992 Force two-norm initial, final = 0.0654808 9.9609e-07 Force max component initial, final = 0.0612274 5.69479e-07 Final line search alpha, max atom move = 0.5 2.84739e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53941 | 0.53941 | 0.53941 | 0.0 | 81.42 Neigh | 0.021576 | 0.021576 | 0.021576 | 0.0 | 3.26 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 3.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.07491 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 16 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 : 1141327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141327 -11.863293 -11.863293 -52.943559 13.190419 -7.0774115 -164.94369 -11.863293 0 1141400 -11.86363 -11.86363 -2.5258072 -12.929584 1.00805 4.3441125 -11.86363 0 1141500 -11.863638 -11.863638 0.5198372 1.2245049 -0.85954631 1.194553 -11.863638 0 1141600 -11.863638 -11.863638 0.062704899 0.052874408 0.036455511 0.098784779 -11.863638 0 1141700 -11.863638 -11.863638 -0.0024641536 -0.0040186449 -0.0011373202 -0.0022364959 -11.863638 0 1141800 -11.863638 -11.863638 -2.0343473e-05 -1.6605538e-05 -2.6457268e-05 -1.7967612e-05 -11.863638 0 1141900 -11.863638 -11.863638 -5.8765002e-07 2.1458281e-06 -2.6744432e-06 -1.234335e-06 -11.863638 0 1142000 -11.863638 -11.863638 -2.8349195e-08 2.9551973e-09 -3.4134131e-08 -5.386865e-08 -11.863638 0 1142059 -11.863638 -11.863638 9.3922234e-10 2.4403918e-09 1.3311956e-09 -9.5392042e-10 -11.863638 0 Loop time of 1.28931 on 1 procs for 732 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 = -11.8632926313 -11.8636381701 -11.8636381701 Force two-norm initial, final = 0.0795238 1.38311e-12 Force max component initial, final = 0.0743267 1.09924e-12 Final line search alpha, max atom move = 1 1.09924e-12 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 83.35 Neigh | 0.016853 | 0.016853 | 0.016853 | 0.0 | 1.31 Comm | 0.049564 | 0.049564 | 0.049564 | 0.0 | 3.84 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.1471 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 11 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 : 1142059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142059 -11.868869 -11.868869 -63.377707 12.569406 -9.3300773 -193.37245 -11.868869 0 1142100 -11.869324 -11.869324 -4.3893258 -7.6452855 -5.3739032 -0.14878871 -11.869324 0 1142200 -11.86935 -11.86935 -0.094126476 -0.078102624 -0.086041464 -0.11823534 -11.86935 0 1142300 -11.86935 -11.86935 0.028913093 0.01589934 -0.015818631 0.086658569 -11.86935 0 1142400 -11.86935 -11.86935 0.0066967591 0.01525781 0.0050863436 -0.00025387589 -11.86935 0 1142500 -11.86935 -11.86935 -4.334682e-05 -3.4088271e-06 -3.953553e-05 -8.7096104e-05 -11.86935 0 1142600 -11.86935 -11.86935 -2.2079801e-06 5.1956937e-06 -8.857081e-06 -2.9625528e-06 -11.86935 0 1142660 -11.86935 -11.86935 -1.5261528e-07 -1.7087619e-07 -1.3457831e-07 -1.5239134e-07 -11.86935 0 Loop time of 1.80611 on 1 procs for 601 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8688687876 -11.8693500821 -11.8693500821 Force two-norm initial, final = 0.0931566 1.57906e-10 Force max component initial, final = 0.0871056 7.69347e-11 Final line search alpha, max atom move = 1 7.69347e-11 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4945 | 1.4945 | 1.4945 | 0.0 | 82.75 Neigh | 0.023735 | 0.023735 | 0.023735 | 0.0 | 1.31 Comm | 0.068545 | 0.068545 | 0.068545 | 0.0 | 3.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.2184 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 20 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 : 1142660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142660 -11.875346 -11.875346 -70.546215 13.471615 -8.60679 -216.50347 -11.875346 0 1142700 -11.875922 -11.875922 -9.0445843 -44.023501 5.430923 11.458825 -11.875922 0 1142800 -11.875964 -11.875964 0.86009249 1.0340921 0.75771529 0.78847008 -11.875964 0 1142900 -11.875964 -11.875964 0.47644746 0.52467926 0.17218135 0.73248176 -11.875964 0 1143000 -11.875964 -11.875964 0.093574407 0.1273531 0.075239657 0.07813046 -11.875964 0 1143100 -11.875964 -11.875964 0.0024151236 0.0074525028 -0.0041576426 0.0039505105 -11.875964 0 1143200 -11.875964 -11.875964 0.011316189 0.0049462368 0.01838253 0.0106198 -11.875964 0 1143269 -11.875964 -11.875964 0.00097529763 0.0025865069 0.00015818252 0.0001812035 -11.875964 0 Loop time of 2.31544 on 1 procs for 609 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8753459409 -11.8759644292 -11.8759644292 Force two-norm initial, final = 0.104353 1.35007e-06 Force max component initial, final = 0.0974835 1.16396e-06 Final line search alpha, max atom move = 1 1.16396e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9211 | 1.9211 | 1.9211 | 0.0 | 82.97 Neigh | 0.025897 | 0.025897 | 0.025897 | 0.0 | 1.12 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 5.09 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.03 Other | | 0.2496 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 18 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 : 1143269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143269 -11.882595 -11.882595 -76.141744 11.344707 -8.0037665 -231.76617 -11.882595 0 1143300 -11.88327 -11.88327 -14.068742 -18.200141 -20.90278 -3.103305 -11.88327 0 1143400 -11.883325 -11.883325 0.077857822 0.90478389 -0.57777333 -0.093437096 -11.883325 0 1143500 -11.883326 -11.883326 0.18827428 -0.23235878 -0.020061055 0.81724267 -11.883326 0 1143600 -11.883326 -11.883326 0.041882536 0.058921825 0.028924907 0.037800877 -11.883326 0 1143700 -11.883326 -11.883326 0.00010089708 0.00069391366 -0.00043390811 4.2685697e-05 -11.883326 0 1143800 -11.883326 -11.883326 2.0945088e-08 -9.3430551e-09 3.4592637e-08 3.7585682e-08 -11.883326 0 1143834 -11.883326 -11.883326 -5.5584201e-09 -7.7051491e-08 -8.0533697e-08 1.4090993e-07 -11.883326 0 Loop time of 1.1068 on 1 procs for 565 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 = -11.8825954301 -11.8833263087 -11.8833263087 Force two-norm initial, final = 0.111843 8.17093e-11 Force max component initial, final = 0.104306 6.3419e-11 Final line search alpha, max atom move = 1 6.3419e-11 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85505 | 0.85505 | 0.85505 | 0.0 | 77.25 Neigh | 0.069179 | 0.069179 | 0.069179 | 0.0 | 6.25 Comm | 0.059955 | 0.059955 | 0.059955 | 0.0 | 5.42 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.1219 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 28 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 : 1143834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143834 -11.890302 -11.890302 -79.600798 6.8008951 -7.0514109 -238.55188 -11.890302 0 1143900 -11.891078 -11.891078 -34.345031 -57.87276 -29.287399 -15.874933 -11.891078 0 1144000 -11.891089 -11.891089 -1.3012778 -1.0949658 -1.642657 -1.1662106 -11.891089 0 1144100 -11.891089 -11.891089 0.30131784 0.54164885 -0.3221935 0.68449818 -11.891089 0 1144200 -11.891089 -11.891089 0.0021406011 0.069737897 -0.072444645 0.0091285514 -11.891089 0 1144234 -11.891089 -11.891089 -1.7001019e-05 -0.00030451416 0.00024383586 9.6752468e-06 -11.891089 0 Loop time of 0.895886 on 1 procs for 400 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8903019566 -11.8910890172 -11.8910890172 Force two-norm initial, final = 0.115137 6.21633e-07 Force max component initial, final = 0.107307 1.36893e-07 Final line search alpha, max atom move = 0.5 6.84463e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72857 | 0.72857 | 0.72857 | 0.0 | 81.32 Neigh | 0.059368 | 0.059368 | 0.059368 | 0.0 | 6.63 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 2.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.08198 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 20 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 : 1144234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144234 -11.897926 -11.897926 -77.767921 0.24026973 -4.7045788 -228.83945 -11.897926 0 1144300 -11.898638 -11.898638 9.2868375 -10.494709 4.9739648 33.381257 -11.898638 0 1144400 -11.898656 -11.898656 -0.43150843 0.038048328 -0.38786926 -0.94470436 -11.898656 0 1144500 -11.898656 -11.898656 0.13589145 0.073979107 0.32658411 0.0071111209 -11.898656 0 1144600 -11.898656 -11.898656 -0.011593545 -0.014336097 -0.010074997 -0.01036954 -11.898656 0 1144700 -11.898656 -11.898656 -0.0086089965 -0.0038235337 -0.0024772244 -0.019526231 -11.898656 0 1144751 -11.898656 -11.898656 -0.0015559945 -0.0020762874 0.00029597384 -0.0028876698 -11.898656 0 Loop time of 1.23198 on 1 procs for 517 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 = -11.8979256663 -11.8986557642 -11.8986557642 Force two-norm initial, final = 0.11049 1.91755e-06 Force max component initial, final = 0.102886 1.29839e-06 Final line search alpha, max atom move = 1 1.29839e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 83.45 Neigh | 0.011619 | 0.011619 | 0.011619 | 0.0 | 0.94 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 3.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.04 Other | | 0.1479 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 10 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 : 1144751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144751 -11.904598 -11.904598 -65.959362 -6.4127331 2.4204982 -193.88585 -11.904598 0 1144800 -11.905102 -11.905102 -13.077612 -10.112686 -20.709831 -8.4103203 -11.905102 0 1144900 -11.905121 -11.905121 1.3494901 0.57384795 1.9761003 1.498522 -11.905121 0 1145000 -11.905121 -11.905121 0.33728705 0.48698921 0.22458869 0.30028325 -11.905121 0 1145100 -11.905121 -11.905121 0.030991029 -0.010229622 0.084356209 0.018846499 -11.905121 0 1145200 -11.905121 -11.905121 -0.013208363 -0.015601192 0.014708128 -0.038732024 -11.905121 0 1145300 -11.905121 -11.905121 -0.0074099529 0.00079480571 -0.0048006464 -0.018224018 -11.905121 0 1145400 -11.905121 -11.905121 -0.0026735881 0.00059859258 -0.0053122067 -0.0033071502 -11.905121 0 1145457 -11.905121 -11.905121 -2.0094591e-06 8.1690944e-05 4.630395e-05 -0.00013402327 -11.905121 0 Loop time of 1.79631 on 1 procs for 706 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9045975785 -11.9051214866 -11.9051214866 Force two-norm initial, final = 0.0937715 4.00379e-07 Force max component initial, final = 0.0871297 8.23095e-08 Final line search alpha, max atom move = 0.5 4.11548e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 83.22 Neigh | 0.055295 | 0.055295 | 0.055295 | 0.0 | 3.08 Comm | 0.043583 | 0.043583 | 0.043583 | 0.0 | 2.43 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.04 Other | | 0.2016 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 13 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 : 1145457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145457 -11.909189 -11.909189 -44.832102 -15.300465 9.3020877 -128.49793 -11.909189 0 1145500 -11.909412 -11.909412 -7.4496601 -15.427044 1.5515806 -8.473517 -11.909412 0 1145600 -11.909418 -11.909418 0.60494398 0.48880893 0.76171721 0.56430581 -11.909418 0 1145700 -11.909418 -11.909418 0.0068610146 0.009333845 0.002509214 0.0087399848 -11.909418 0 1145800 -11.909418 -11.909418 7.7113129e-06 -6.2301605e-06 1.0214852e-05 1.9149248e-05 -11.909418 0 1145900 -11.909418 -11.909418 1.427897e-07 -1.696581e-06 1.3055918e-06 8.1935822e-07 -11.909418 0 1145996 -11.909418 -11.909418 -1.5056352e-09 -1.8034588e-09 -1.7381559e-09 -9.7529083e-10 -11.909418 0 Loop time of 0.976767 on 1 procs for 539 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9091892424 -11.9094184923 -11.9094184923 Force two-norm initial, final = 0.062784 1.80504e-12 Force max component initial, final = 0.057723 8.09912e-13 Final line search alpha, max atom move = 1 8.09912e-13 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82168 | 0.82168 | 0.82168 | 0.0 | 84.12 Neigh | 0.013672 | 0.013672 | 0.013672 | 0.0 | 1.40 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 3.31 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.1084 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 10 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 : 1145996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145996 -11.910721 -11.910721 -15.080627 -24.130368 19.018557 -40.130069 -11.910721 0 1146000 -11.910735 -11.910735 6.8650378 14.03842 23.58694 -17.030247 -11.910735 0 1146100 -11.910742 -11.910742 -0.24521031 -0.59721425 -1.2194871 1.0810704 -11.910742 0 1146200 -11.910743 -11.910743 -0.048244773 0.044551217 -0.020452997 -0.16883254 -11.910743 0 1146300 -11.910743 -11.910743 -0.03816626 -0.07574113 0.041771977 -0.080529627 -11.910743 0 1146400 -11.910743 -11.910743 -0.019527838 -0.0051179517 -0.032899369 -0.020566193 -11.910743 0 1146500 -11.910743 -11.910743 0.00019728259 0.00012041827 -0.00017917412 0.00065060363 -11.910743 0 1146600 -11.910743 -11.910743 8.2846647e-07 1.5040501e-06 4.4280187e-07 5.3854743e-07 -11.910743 0 1146606 -11.910743 -11.910743 3.6625371e-08 6.0805849e-08 4.6486605e-08 2.5836594e-09 -11.910743 0 Loop time of 0.967869 on 1 procs for 610 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 = -11.9107206627 -11.9107425297 -11.9107425297 Force two-norm initial, final = 0.0238416 6.75318e-11 Force max component initial, final = 0.0180226 2.73076e-11 Final line search alpha, max atom move = 1 2.73076e-11 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82484 | 0.82484 | 0.82484 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 3.71 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.07 Other | | 0.1062 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1146606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146606 -11.908987 -11.908987 17.442189 -31.927757 28.754475 55.499849 -11.908987 0 1146700 -11.909029 -11.909029 0.065503848 -0.057568133 0.32433245 -0.070252778 -11.909029 0 1146800 -11.909029 -11.909029 0.0214305 0.0039361127 0.029673875 0.030681512 -11.909029 0 1146900 -11.909029 -11.909029 0.00048199027 0.00023281986 0.00067063501 0.00054251594 -11.909029 0 1146961 -11.909029 -11.909029 -1.2043209e-08 -9.5648687e-08 -1.1401561e-06 1.1996752e-06 -11.909029 0 Loop time of 0.518642 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9089867166 -11.9090285173 -11.9090285173 Force two-norm initial, final = 0.0331564 1.09972e-08 Force max component initial, final = 0.0249233 2.00075e-09 Final line search alpha, max atom move = 0.5 1.00037e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4414 | 0.4414 | 0.4414 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.07 Other | | 0.05666 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1146961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146961 -11.904743 -11.904743 46.51761 -32.7127 35.455423 136.81011 -11.904743 0 1147000 -11.904965 -11.904965 -0.7597944 -0.76040765 -1.5450414 0.02606583 -11.904965 0 1147100 -11.904971 -11.904971 -0.30244256 0.035930335 -0.80106572 -0.14219229 -11.904971 0 1147200 -11.904971 -11.904971 -0.21215205 -0.06026655 0.099678333 -0.67586792 -11.904971 0 1147300 -11.904971 -11.904971 -0.0080133104 0.00070454518 -0.029310365 0.0045658883 -11.904971 0 1147400 -11.904971 -11.904971 -0.011009447 -0.029825355 0.0046099311 -0.0078129175 -11.904971 0 1147425 -11.904971 -11.904971 0.0055755716 0.0049569178 0.0044658747 0.0073039221 -11.904971 0 Loop time of 0.925166 on 1 procs for 464 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.904743286 -11.9049711746 -11.9049711746 Force two-norm initial, final = 0.0697371 4.5455e-06 Force max component initial, final = 0.0614426 3.28005e-06 Final line search alpha, max atom move = 1 3.28005e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79826 | 0.79826 | 0.79826 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 4.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.05 Other | | 0.08247 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1147425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147425 -11.899207 -11.899207 63.508599 -34.468622 37.52704 187.46738 -11.899207 0 1147500 -11.899608 -11.899608 0.30208927 0.3236221 0.99020163 -0.40755592 -11.899608 0 1147600 -11.899611 -11.899611 -0.046350659 -0.29580112 0.051673272 0.10507587 -11.899611 0 1147700 -11.899611 -11.899611 -0.00032169871 -0.0010644393 0.00050097448 -0.00040163131 -11.899611 0 1147780 -11.899611 -11.899611 9.3498643e-09 4.2624991e-07 -1.0786509e-07 -2.9033523e-07 -11.899611 0 Loop time of 0.689745 on 1 procs for 355 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8992066384 -11.899610504 -11.899610504 Force two-norm initial, final = 0.0934917 2.34629e-09 Force max component initial, final = 0.0842127 6.53476e-10 Final line search alpha, max atom move = 0.5 3.26738e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59954 | 0.59954 | 0.59954 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 2.98 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.05 Other | | 0.06928 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 1147780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147780 -11.903832 -11.903832 -47.56363 -9.3473494 2.7700464 -136.11359 -11.903832 0 1147800 -11.904049 -11.904049 -24.537295 2.8372003 -56.406196 -20.04289 -11.904049 0 1147900 -11.90408 -11.90408 -2.0541745 -0.22551302 -5.6355146 -0.30149598 -11.90408 0 1148000 -11.904082 -11.904082 -0.50201812 -0.0278534 -0.81346687 -0.66473408 -11.904082 0 1148100 -11.904082 -11.904082 -0.35174651 -0.26654094 -0.069953244 -0.71874534 -11.904082 0 1148200 -11.904082 -11.904082 -0.01427654 -0.0091037066 -0.03610244 0.002376528 -11.904082 0 1148300 -11.904082 -11.904082 -0.005015697 -0.0051408603 -0.0024473764 -0.0074588543 -11.904082 0 1148400 -11.904082 -11.904082 0.00037682744 0.00030251823 0.0010422791 -0.00021431498 -11.904082 0 1148498 -11.904082 -11.904082 -8.6816812e-05 -0.00015034801 -3.8627618e-05 -7.147481e-05 -11.904082 0 Loop time of 1.14592 on 1 procs for 718 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 = -11.9038319854 -11.9040821188 -11.9040821188 Force two-norm initial, final = 0.0659886 9.40555e-08 Force max component initial, final = 0.0611633 6.75416e-08 Final line search alpha, max atom move = 1 6.75416e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94611 | 0.94611 | 0.94611 | 0.0 | 82.56 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 2.12 Comm | 0.053982 | 0.053982 | 0.053982 | 0.0 | 4.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.07 Other | | 0.1205 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 8 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 : 1148498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148498 -11.898242 -11.898242 64.318819 -36.694408 41.670679 187.98019 -11.898242 0 1148500 -11.898278 -11.898278 14.950046 59.983387 30.206965 -45.340215 -11.898278 0 1148600 -11.898651 -11.898651 0.36973067 0.060367906 0.77524109 0.273583 -11.898651 0 1148700 -11.898652 -11.898652 -0.0044825271 0.027822758 0.063205806 -0.10447615 -11.898652 0 1148755 -11.898652 -11.898652 -0.0033560201 0.0079883296 -0.017020367 -0.001036023 -11.898652 0 Loop time of 0.810326 on 1 procs for 257 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8982418539 -11.8986516678 -11.8986516678 Force two-norm initial, final = 0.094356 8.49063e-06 Force max component initial, final = 0.0844472 7.64792e-06 Final line search alpha, max atom move = 1 7.64792e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65569 | 0.65569 | 0.65569 | 0.0 | 80.92 Neigh | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 0.25 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 3.50 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.04 Other | | 0.1239 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 2 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 : 1148755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148755 -11.892879 -11.892879 65.60388 -31.805407 37.212923 191.40412 -11.892879 0 1148800 -11.893276 -11.893276 -12.791527 -20.152903 -10.180584 -8.0410941 -11.893276 0 1148900 -11.893287 -11.893287 -0.12813462 -0.21798937 -0.27272125 0.10630676 -11.893287 0 1149000 -11.893287 -11.893287 0.011317433 -2.8597852e-05 0.010277125 0.023703773 -11.893287 0 1149100 -11.893287 -11.893287 3.5636337e-05 0.00014907289 0.00019489229 -0.00023705617 -11.893287 0 1149111 -11.893287 -11.893287 -1.1707484e-06 -8.9552311e-07 -1.1537721e-06 -1.4629501e-06 -11.893287 0 Loop time of 1.16197 on 1 procs for 356 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8928787677 -11.8932870339 -11.8932870339 Force two-norm initial, final = 0.0949645 6.68551e-08 Force max component initial, final = 0.0860132 1.26635e-08 Final line search alpha, max atom move = 0.5 6.33177e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9623 | 0.9623 | 0.9623 | 0.0 | 82.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 2.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.1685 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149111 -11.888114 -11.888114 58.304471 -28.125292 31.641149 171.39755 -11.888114 0 1149200 -11.888445 -11.888445 0.73437968 0.30267349 1.6851985 0.21526709 -11.888445 0 1149300 -11.888446 -11.888446 0.6846718 0.01191589 0.34240715 1.6996924 -11.888446 0 1149400 -11.888447 -11.888447 0.18825366 -0.00366583 0.28618364 0.28224315 -11.888447 0 1149500 -11.888447 -11.888447 0.013477562 0.0058703834 0.011386622 0.023175679 -11.888447 0 1149600 -11.888447 -11.888447 9.4605601e-05 -0.0001527282 0.00035522177 8.1323234e-05 -11.888447 0 1149692 -11.888447 -11.888447 2.2461769e-08 1.5966612e-07 -3.7475319e-08 -5.4805489e-08 -11.888447 0 Loop time of 1.97737 on 1 procs for 581 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 = -11.8881137239 -11.8884465534 -11.8884465534 Force two-norm initial, final = 0.0849684 1.16956e-10 Force max component initial, final = 0.0770486 7.18032e-11 Final line search alpha, max atom move = 1 7.18032e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6727 | 1.6727 | 1.6727 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038249 | 0.038249 | 0.038249 | 0.0 | 1.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.03 Other | | 0.2656 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 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 : 1149692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149692 -11.884146 -11.884146 49.610921 -21.5006 25.553102 144.78026 -11.884146 0 1149700 -11.884314 -11.884314 -31.464665 -6.6558432 -69.247743 -18.49041 -11.884314 0 1149800 -11.884383 -11.884383 -0.06353156 0.47628923 -0.29367408 -0.37320983 -11.884383 0 1149900 -11.884383 -11.884383 -0.0070665154 0.042493267 -0.022929229 -0.040763585 -11.884383 0 1150000 -11.884383 -11.884383 0.0027984447 0.023215705 0.0085855854 -0.023405957 -11.884383 0 1150083 -11.884383 -11.884383 -1.3352267e-05 1.6887335e-05 5.2381932e-05 -0.00010932607 -11.884383 0 Loop time of 1.25167 on 1 procs for 391 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8841460702 -11.8843833671 -11.8843833671 Force two-norm initial, final = 0.0714719 1.24257e-06 Force max component initial, final = 0.0651034 2.06675e-07 Final line search alpha, max atom move = 0.5 1.03338e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 84.53 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 1.32 Comm | 0.044658 | 0.044658 | 0.044658 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.03 Other | | 0.1319 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 4 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 : 1150083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150083 -11.881081 -11.881081 36.654099 -17.783812 18.221203 109.52491 -11.881081 0 1150100 -11.881205 -11.881205 -0.10689165 19.025497 14.920711 -34.266883 -11.881205 0 1150200 -11.881224 -11.881224 -0.53595051 -2.5284213 1.4759686 -0.55539888 -11.881224 0 1150300 -11.881224 -11.881224 0.74166812 0.47065608 0.76736955 0.98697873 -11.881224 0 1150400 -11.881225 -11.881225 -0.11675554 -0.35135668 0.11038809 -0.10929802 -11.881225 0 1150500 -11.881225 -11.881225 -0.0035722577 -0.08049427 -0.093898698 0.16367619 -11.881225 0 1150569 -11.881225 -11.881225 -3.3967928e-06 -6.2611392e-05 -2.9833607e-05 8.2254621e-05 -11.881225 0 Loop time of 1.5996 on 1 procs for 486 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.881081369 -11.8812249302 -11.8812249302 Force two-norm initial, final = 0.0542168 8.98173e-08 Force max component initial, final = 0.0492634 3.69969e-08 Final line search alpha, max atom move = 0.5 1.84985e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 78.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 6.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.04 Other | | 0.2375 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150569 -11.878965 -11.878965 24.916708 -13.147339 12.672947 75.224516 -11.878965 0 1150600 -11.879031 -11.879031 0.47202256 3.0102196 -2.705388 1.111236 -11.879031 0 1150700 -11.879033 -11.879033 0.55122016 0.45612395 1.5361259 -0.33858936 -11.879033 0 1150800 -11.879033 -11.879033 0.24702964 -0.27988897 0.46050732 0.56047057 -11.879033 0 1150900 -11.879033 -11.879033 -0.033673726 0.029727892 -0.089360326 -0.041388745 -11.879033 0 1150990 -11.879033 -11.879033 0.0031953034 0.0024144404 0.0044270279 0.002744442 -11.879033 0 Loop time of 0.797198 on 1 procs for 421 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.878964663 -11.8790331698 -11.8790331698 Force two-norm initial, final = 0.0373342 3.20014e-06 Force max component initial, final = 0.0338426 1.99192e-06 Final line search alpha, max atom move = 1 1.99192e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66954 | 0.66954 | 0.66954 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 3.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.09942 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1150990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150990 -11.877811 -11.877811 14.530387 -6.1428308 6.9422382 42.791755 -11.877811 0 1151000 -11.877828 -11.877828 0.57125934 0.015543541 0.29819464 1.4000399 -11.877828 0 1151100 -11.877833 -11.877833 0.011244771 -0.044749524 0.31167673 -0.23319289 -11.877833 0 1151200 -11.877833 -11.877833 0.0097828033 -0.10861769 0.080113916 0.057852188 -11.877833 0 1151300 -11.877833 -11.877833 -0.0021138746 -0.00074164049 -0.0022725934 -0.0033273898 -11.877833 0 1151400 -11.877833 -11.877833 -0.00074542752 -0.0004378617 -0.0014044797 -0.00039394112 -11.877833 0 1151500 -11.877833 -11.877833 2.3111409e-07 3.3044052e-07 7.3416409e-08 2.8948534e-07 -11.877833 0 1151600 -11.877833 -11.877833 -1.0247682e-09 -1.3393186e-09 -1.3326435e-09 -4.0234257e-10 -11.877833 0 1151614 -11.877833 -11.877833 -1.6656156e-09 2.2016944e-09 -7.3243704e-10 -6.4661042e-09 -11.877833 0 Loop time of 2.1023 on 1 procs for 624 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8778113637 -11.877832725 -11.877832725 Force two-norm initial, final = 0.0210355 3.15247e-12 Force max component initial, final = 0.0192543 2.90943e-12 Final line search alpha, max atom move = 1 2.90943e-12 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7898 | 1.7898 | 1.7898 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055415 | 0.055415 | 0.055415 | 0.0 | 2.64 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.2561 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151614 -11.877622 -11.877622 2.5612359 -1.1765241 1.2341131 7.6261187 -11.877622 0 1151700 -11.877622 -11.877622 -0.017228313 -0.041445597 -0.045376216 0.035136875 -11.877622 0 1151800 -11.877622 -11.877622 -2.0620642e-05 -0.00017683761 4.8308347e-05 6.6667334e-05 -11.877622 0 1151900 -11.877622 -11.877622 -2.3477357e-06 4.7532676e-06 6.5826118e-08 -1.1862301e-05 -11.877622 0 1151973 -11.877622 -11.877622 -2.7477707e-09 3.677373e-08 -4.7246117e-08 2.2290744e-09 -11.877622 0 Loop time of 0.891018 on 1 procs for 359 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8776215576 -11.8776222619 -11.8776222619 Force two-norm initial, final = 0.0037608 1.18416e-10 Force max component initial, final = 0.00343168 2.28384e-11 Final line search alpha, max atom move = 0.5 1.14192e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75474 | 0.75474 | 0.75474 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 3.93 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.05 Other | | 0.1008 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151973 -11.878394 -11.878394 -9.3492312 3.8436933 -4.4846395 -27.406748 -11.878394 0 1152000 -11.878403 -11.878403 0.503234 0.53989107 0.46029218 0.50951874 -11.878403 0 1152100 -11.878403 -11.878403 0.13395315 0.16412575 0.18059202 0.05714168 -11.878403 0 1152200 -11.878403 -11.878403 3.8235787e-05 0.00011376133 1.6260008e-05 -1.5313977e-05 -11.878403 0 1152300 -11.878403 -11.878403 4.8886841e-07 1.0397153e-06 6.4124994e-07 -2.1436004e-07 -11.878403 0 1152384 -11.878403 -11.878403 2.5717307e-11 -6.8929017e-09 1.314409e-08 -6.1740363e-09 -11.878403 0 Loop time of 1.15417 on 1 procs for 411 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8783942603 -11.8784029033 -11.8784029033 Force two-norm initial, final = 0.0134148 2.10281e-11 Force max component initial, final = 0.012333 5.91451e-12 Final line search alpha, max atom move = 0.5 2.95725e-12 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99033 | 0.99033 | 0.99033 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 2.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.04 Other | | 0.1354 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152384 -11.880131 -11.880131 -18.532096 10.762936 -9.3482247 -57.011 -11.880131 0 1152400 -11.880168 -11.880168 -0.44110925 -0.42362053 1.7417739 -2.6414811 -11.880168 0 1152500 -11.880173 -11.880173 -0.47065241 -0.62104313 -0.24086869 -0.55004541 -11.880173 0 1152600 -11.880173 -11.880173 -0.019372465 -0.018079546 -0.061292106 0.021254257 -11.880173 0 1152700 -11.880173 -11.880173 8.763433e-06 -0.0078398574 -0.0025960242 0.010462172 -11.880173 0 1152739 -11.880173 -11.880173 -1.4638491e-05 1.9180992e-05 -2.4854415e-05 -3.8242049e-05 -11.880173 0 Loop time of 1.02899 on 1 procs for 355 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8801306004 -11.8801729223 -11.8801729223 Force two-norm initial, final = 0.0283388 7.76146e-07 Force max component initial, final = 0.0256534 1.43437e-07 Final line search alpha, max atom move = 0.5 7.17185e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86274 | 0.86274 | 0.86274 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047089 | 0.047089 | 0.047089 | 0.0 | 4.58 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.1187 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152739 -11.882818 -11.882818 -30.373325 13.245933 -14.394174 -89.971735 -11.882818 0 1152800 -11.88292 -11.88292 -1.5057879 -5.0207445 6.3741951 -5.8708142 -11.88292 0 1152900 -11.882921 -11.882921 0.37702254 0.45125272 -0.019646376 0.69946128 -11.882921 0 1153000 -11.882921 -11.882921 -0.16365285 -0.096796005 -0.2250167 -0.16914583 -11.882921 0 1153100 -11.882921 -11.882921 0.0035781695 0.009366526 0.016452716 -0.015084734 -11.882921 0 1153200 -11.882921 -11.882921 -0.0077262652 -0.011631049 -0.0070214769 -0.0045262697 -11.882921 0 1153300 -11.882921 -11.882921 0.0015339044 0.00085508083 0.00090874243 0.0028378898 -11.882921 0 1153400 -11.882921 -11.882921 8.786551e-05 0.0018444917 0.00046377416 -0.0020446694 -11.882921 0 1153445 -11.882921 -11.882921 3.6369572e-07 -6.4505867e-06 5.2038041e-06 2.3378698e-06 -11.882921 0 Loop time of 2.06085 on 1 procs for 706 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8828184896 -11.8829210099 -11.8829210099 Force two-norm initial, final = 0.0442808 7.13598e-08 Force max component initial, final = 0.0404802 1.41195e-08 Final line search alpha, max atom move = 0.5 7.05975e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7724 | 1.7724 | 1.7724 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059502 | 0.059502 | 0.059502 | 0.0 | 2.89 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.04 Other | | 0.2279 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153445 -11.886425 -11.886425 -39.876642 18.580951 -19.415662 -118.79522 -11.886425 0 1153500 -11.886605 -11.886605 -0.15361513 2.0258673 -2.6627458 0.17603308 -11.886605 0 1153600 -11.886606 -11.886606 -0.67961329 -1.1759271 -0.48436052 -0.37855225 -11.886606 0 1153700 -11.886607 -11.886607 -0.12124907 0.25307442 -0.22083236 -0.39598928 -11.886607 0 1153800 -11.886607 -11.886607 -0.049637914 -0.043717594 -0.044815978 -0.060380168 -11.886607 0 1153900 -11.886607 -11.886607 0.00044734863 0.00044984326 0.00045430492 0.00043789773 -11.886607 0 1154000 -11.886607 -11.886607 4.8696132e-05 -4.1581239e-06 0.00015339108 -3.1445642e-06 -11.886607 0 1154100 -11.886607 -11.886607 -7.1310813e-05 -0.00012302202 -3.5799245e-05 -5.5111173e-05 -11.886607 0 1154158 -11.886607 -11.886607 -1.3137373e-08 6.0750082e-06 5.7798287e-06 -1.1894249e-05 -11.886607 0 Loop time of 1.79977 on 1 procs for 713 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8864254002 -11.8866066468 -11.8866066468 Force two-norm initial, final = 0.0585547 8.43459e-09 Force max component initial, final = 0.0534387 5.35061e-09 Final line search alpha, max atom move = 0.5 2.6753e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5633 | 1.5633 | 1.5633 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070194 | 0.070194 | 0.070194 | 0.0 | 3.90 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1653 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154158 -11.890867 -11.890867 -48.86753 22.148224 -25.41474 -143.33608 -11.890867 0 1154200 -11.891126 -11.891126 -0.11163983 -5.6649943 2.8955015 2.4345733 -11.891126 0 1154300 -11.891137 -11.891137 -0.22688247 -0.5434883 -0.14477421 0.0076151084 -11.891137 0 1154400 -11.891137 -11.891137 0.1323182 -0.069795733 0.27594424 0.19080609 -11.891137 0 1154500 -11.891137 -11.891137 0.055736658 0.082325694 0.040440389 0.04444389 -11.891137 0 1154600 -11.891137 -11.891137 -0.0050296326 -0.006783566 -0.011375007 0.0030696753 -11.891137 0 1154700 -11.891137 -11.891137 -0.00035126327 -0.0020187092 -0.0011702021 0.0021351215 -11.891137 0 1154800 -11.891137 -11.891137 0.00022619834 5.9193516e-05 0.00019436701 0.0004250345 -11.891137 0 1154900 -11.891137 -11.891137 -1.9602829e-05 -1.8676371e-05 2.6878151e-05 -6.7010265e-05 -11.891137 0 1155000 -11.891137 -11.891137 -2.2704064e-07 -1.257914e-07 -4.5230356e-07 -1.0302696e-07 -11.891137 0 1155100 -11.891137 -11.891137 -1.2912167e-10 7.5242487e-10 -8.7728967e-10 -2.6250022e-10 -11.891137 0 1155139 -11.891137 -11.891137 7.9785231e-11 3.4260003e-10 2.7099324e-10 -3.7423758e-10 -11.891137 0 Loop time of 3.25879 on 1 procs for 981 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 = -11.890867478 -11.8911366468 -11.8911366468 Force two-norm initial, final = 0.070803 3.14188e-13 Force max component initial, final = 0.0644625 1.68311e-13 Final line search alpha, max atom move = 1 1.68311e-13 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8362 | 2.8362 | 2.8362 | 0.0 | 87.03 Neigh | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.09 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 3.16 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.3151 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 2 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 : 1155139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155139 -11.895975 -11.895975 -55.37818 26.064049 -30.583914 -161.61467 -11.895975 0 1155200 -11.89632 -11.89632 0.61730123 -8.298448 8.4263785 1.7239732 -11.89632 0 1155300 -11.896323 -11.896323 0.34902638 0.034402486 0.72339556 0.28928108 -11.896323 0 1155400 -11.896323 -11.896323 1.7280267e-05 0.00068296226 -0.0014510642 0.00081994271 -11.896323 0 1155500 -11.896323 -11.896323 -4.1620174e-05 -1.5054033e-05 -7.4173264e-06 -0.00010238916 -11.896323 0 1155600 -11.896323 -11.896323 8.8426644e-08 1.1846217e-07 1.7253272e-07 -2.5714961e-08 -11.896323 0 1155700 -11.896323 -11.896323 -4.6322821e-10 4.1542289e-09 -3.2012888e-09 -2.3426247e-09 -11.896323 0 1155706 -11.896323 -11.896323 1.637958e-09 3.8800536e-09 9.9964425e-10 3.4176015e-11 -11.896323 0 Loop time of 1.76537 on 1 procs for 567 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8959747723 -11.8963229672 -11.8963229672 Force two-norm initial, final = 0.0800591 1.83077e-12 Force max component initial, final = 0.0726616 1.74371e-12 Final line search alpha, max atom move = 1 1.74371e-12 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08017 | 0.08017 | 0.08017 | 0.0 | 4.54 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.03 Other | | 0.2093 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 1155706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155706 -11.901434 -11.901434 -56.910845 30.720659 -34.203866 -167.24933 -11.901434 0 1155800 -11.901813 -11.901813 1.2367649 1.2188238 3.3847044 -0.89323347 -11.901813 0 1155900 -11.901815 -11.901815 0.1650336 1.3585643 -0.24912452 -0.61433896 -11.901815 0 1156000 -11.901816 -11.901816 -0.14582981 -0.087965041 -0.16523266 -0.18429173 -11.901816 0 1156100 -11.901816 -11.901816 -0.015521694 0.000777033 -0.0069635194 -0.040378595 -11.901816 0 1156162 -11.901816 -11.901816 -0.0015481682 0.0022064502 -0.0071952829 0.00034432805 -11.901816 0 Loop time of 1.50427 on 1 procs for 456 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9014338184 -11.9018158471 -11.9018158471 Force two-norm initial, final = 0.083438 3.4587e-06 Force max component initial, final = 0.07517 3.2331e-06 Final line search alpha, max atom move = 1 3.2331e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 81.10 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.24 Comm | 0.086307 | 0.086307 | 0.086307 | 0.0 | 5.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.012725 | 0.012725 | 0.012725 | 0.0 | 0.85 Other | | 0.1816 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1156162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156162 -11.906657 -11.906657 -53.452133 33.387884 -37.286665 -156.45762 -11.906657 0 1156200 -11.906976 -11.906976 -0.86460303 1.7215018 -2.4809508 -1.8343601 -11.906976 0 1156300 -11.906996 -11.906996 -0.050115205 -0.18739151 -0.23529168 0.27233757 -11.906996 0 1156400 -11.906996 -11.906996 0.070909245 0.065709614 0.065232952 0.081785167 -11.906996 0 1156500 -11.906996 -11.906996 -0.0025205504 0.0026938382 -0.002610673 -0.0076448166 -11.906996 0 1156600 -11.906996 -11.906996 0.00022900816 1.7426659e-05 0.00025679712 0.00041280071 -11.906996 0 1156611 -11.906996 -11.906996 -5.1079573e-05 -7.7281096e-05 -4.0033247e-05 -3.5924377e-05 -11.906996 0 Loop time of 1.36213 on 1 procs for 449 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9066567507 -11.9069960504 -11.9069960504 Force two-norm initial, final = 0.0789725 5.58615e-08 Force max component initial, final = 0.0702962 3.47057e-08 Final line search alpha, max atom move = 1 3.47057e-08 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 88.12 Neigh | 0.005084 | 0.005084 | 0.005084 | 0.0 | 0.37 Comm | 0.044873 | 0.044873 | 0.044873 | 0.0 | 3.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.03 Other | | 0.1113 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 4 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 : 1156611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156611 -11.91077 -11.91077 -41.272942 34.975682 -37.862024 -120.93248 -11.91077 0 1156700 -11.910973 -11.910973 0.13401243 0.060786156 -0.86501309 1.2062642 -11.910973 0 1156800 -11.910973 -11.910973 -0.0078565467 0.067126021 -0.087276544 -0.0034191175 -11.910973 0 1156900 -11.910973 -11.910973 -0.016526 0.00140025 -0.043670776 -0.0073074735 -11.910973 0 1157000 -11.910973 -11.910973 0.012681811 0.017665959 0.0090133613 0.011366114 -11.910973 0 1157100 -11.910973 -11.910973 0.00023161762 0.00026133397 0.00029991777 0.00013360111 -11.910973 0 1157200 -11.910973 -11.910973 9.2199971e-06 4.3004194e-06 1.7428794e-05 5.9307781e-06 -11.910973 0 1157300 -11.910973 -11.910973 5.1479763e-08 3.8635009e-08 7.9267526e-08 3.6536753e-08 -11.910973 0 1157317 -11.910973 -11.910973 -1.1957001e-10 -4.6303133e-09 5.8397451e-10 3.6876287e-09 -11.910973 0 Loop time of 1.64274 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9107701001 -11.9109734052 -11.9109734052 Force two-norm initial, final = 0.0629821 9.04302e-12 Force max component initial, final = 0.0543182 2.0789e-12 Final line search alpha, max atom move = 0.5 1.03945e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 2.66 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.1473 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157317 -11.912661 -11.912661 -17.853342 35.753765 -34.608942 -54.70485 -11.912661 0 1157400 -11.912704 -11.912704 0.40805326 0.3675868 -0.4203709 1.2769439 -11.912704 0 1157500 -11.912704 -11.912704 0.12840042 0.49362858 0.011528997 -0.11995633 -11.912704 0 1157600 -11.912704 -11.912704 0.020802209 0.13453083 -0.015677607 -0.056446597 -11.912704 0 1157700 -11.912704 -11.912704 -0.0019464975 -0.0027503347 0.00078439739 -0.0038735552 -11.912704 0 1157800 -11.912704 -11.912704 -0.0031102207 -0.0046496341 -0.0040214116 -0.00065961649 -11.912704 0 1157900 -11.912704 -11.912704 -3.0623167e-05 -6.5490125e-05 -1.7013245e-05 -9.3661295e-06 -11.912704 0 1158000 -11.912704 -11.912704 -0.00011337069 -0.00014755575 -0.00010668182 -8.5874513e-05 -11.912704 0 1158100 -11.912704 -11.912704 1.7343916e-06 -2.1958909e-05 1.4248651e-05 1.2913433e-05 -11.912704 0 1158200 -11.912704 -11.912704 3.482334e-08 1.0105956e-07 -4.7691137e-07 4.8032183e-07 -11.912704 0 1158300 -11.912704 -11.912704 -6.1163688e-09 -1.3805137e-07 -1.7721739e-07 2.9691966e-07 -11.912704 0 1158400 -11.912704 -11.912704 -2.2659257e-08 -6.1232092e-08 6.939616e-08 -7.6141838e-08 -11.912704 0 1158463 -11.912704 -11.912704 8.1362083e-09 -2.0362065e-09 1.0335838e-08 1.6108994e-08 -11.912704 0 Loop time of 2.26114 on 1 procs for 1146 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9126614914 -11.9127043008 -11.9127043008 Force two-norm initial, final = 0.0346794 9.80813e-12 Force max component initial, final = 0.0245658 7.23417e-12 Final line search alpha, max atom move = 1 7.23417e-12 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.878 | 1.878 | 1.878 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099143 | 0.099143 | 0.099143 | 0.0 | 4.38 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.2825 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1158463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158463 -11.911397 -11.911397 14.430991 32.937984 -28.271921 38.626912 -11.911397 0 1158500 -11.911417 -11.911417 -1.2170287 -2.7976368 -0.49561425 -0.35783512 -11.911417 0 1158600 -11.911417 -11.911417 0.033887129 0.051402998 -0.14128835 0.19154674 -11.911417 0 1158700 -11.911417 -11.911417 -0.0065406827 -0.012881716 -0.0080198588 0.0012795268 -11.911417 0 1158800 -11.911417 -11.911417 0.00041207156 0.00084738828 0.00051178354 -0.00012295715 -11.911417 0 1158818 -11.911417 -11.911417 -4.2992047e-08 -5.5765353e-06 9.5443061e-06 -4.096747e-06 -11.911417 0 Loop time of 0.842289 on 1 procs for 355 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9113966616 -11.9114170676 -11.9114170676 Force two-norm initial, final = 0.0270369 8.2542e-08 Force max component initial, final = 0.0173442 1.50151e-08 Final line search alpha, max atom move = 0.5 7.50756e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70873 | 0.70873 | 0.70873 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033018 | 0.033018 | 0.033018 | 0.0 | 3.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.04 Other | | 0.1001 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1158818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158818 -11.906833 -11.906833 51.137977 27.721203 -17.49928 143.19201 -11.906833 0 1158900 -11.90708 -11.90708 5.8433773 7.3276232 2.9334842 7.2690246 -11.90708 0 1159000 -11.907081 -11.907081 0.25885677 0.46545305 0.10016857 0.21094871 -11.907081 0 1159100 -11.907081 -11.907081 -0.0012979121 -8.4032416e-05 -0.0027513746 -0.0010583294 -11.907081 0 1159200 -11.907081 -11.907081 4.0480401e-06 -1.2778247e-05 -4.2286478e-06 2.9151015e-05 -11.907081 0 1159300 -11.907081 -11.907081 2.0828247e-06 3.2757626e-06 2.3716021e-06 6.0110943e-07 -11.907081 0 1159400 -11.907081 -11.907081 6.0109941e-09 3.6508801e-08 3.0158831e-08 -4.863465e-08 -11.907081 0 1159411 -11.907081 -11.907081 -1.3647473e-08 -2.7239559e-08 -4.7531429e-09 -8.9497155e-09 -11.907081 0 Loop time of 1.40827 on 1 procs for 593 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9068333496 -11.907080575 -11.907080575 Force two-norm initial, final = 0.0709027 1.33349e-11 Force max component initial, final = 0.0643004 1.2235e-11 Final line search alpha, max atom move = 1 1.2235e-11 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048056 | 0.048056 | 0.048056 | 0.0 | 3.41 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.155 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1159411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159411 -11.899827 -11.899827 79.806956 17.5122 -8.0345005 229.94317 -11.899827 0 1159500 -11.900434 -11.900434 -0.11876536 -1.2261227 -2.0626298 2.9324564 -11.900434 0 1159600 -11.900435 -11.900435 0.12826603 0.16872812 0.037697036 0.17837292 -11.900435 0 1159700 -11.900435 -11.900435 0.0051886993 0.0075953121 0.0078277801 0.00014300554 -11.900435 0 1159800 -11.900435 -11.900435 0.00032575725 0.000482964 0.00093549273 -0.00044118499 -11.900435 0 1159810 -11.900435 -11.900435 -0.0019991066 -0.0029957655 0.0015180878 -0.004519642 -11.900435 0 Loop time of 0.593957 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.899826728 -11.9004350202 -11.9004350202 Force two-norm initial, final = 0.111708 2.54962e-06 Force max component initial, final = 0.103282 2.02988e-06 Final line search alpha, max atom move = 1 2.02988e-06 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50518 | 0.50518 | 0.50518 | 0.0 | 85.05 Neigh | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 0.41 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 3.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.07 Other | | 0.06338 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 2 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 : 1159810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159810 -11.891675 -11.891675 96.106198 5.2284124 -0.41493621 283.50512 -11.891675 0 1159900 -11.892552 -11.892552 3.6966725 5.8576427 3.8872398 1.3451349 -11.892552 0 1160000 -11.892559 -11.892559 1.8519949 3.0680471 1.1498728 1.3380647 -11.892559 0 1160100 -11.892561 -11.892561 1.0483189 1.301196 1.8167683 0.026992465 -11.892561 0 1160200 -11.892562 -11.892562 -0.010621491 0.19110537 -0.37803014 0.15506029 -11.892562 0 1160300 -11.892562 -11.892562 7.0893914e-05 0.00049255884 0.00014800506 -0.00042788215 -11.892562 0 1160400 -11.892562 -11.892562 4.5201331e-06 2.4234733e-07 6.7854481e-06 6.5326038e-06 -11.892562 0 1160484 -11.892562 -11.892562 -6.1405779e-09 -2.9809891e-10 -4.0462091e-08 2.2338456e-08 -11.892562 0 Loop time of 1.49181 on 1 procs for 674 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8916749613 -11.8925622356 -11.8925622356 Force two-norm initial, final = 0.137217 3.65669e-11 Force max component initial, final = 0.12739 1.81893e-11 Final line search alpha, max atom move = 1 1.81893e-11 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2482 | 1.2482 | 1.2482 | 0.0 | 83.67 Neigh | 0.0094049 | 0.0094049 | 0.0094049 | 0.0 | 0.63 Comm | 0.063622 | 0.063622 | 0.063622 | 0.0 | 4.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.1698 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 7 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 : 1160484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160484 -11.883434 -11.883434 101.64173 -4.0247317 4.721756 304.22816 -11.883434 0 1160500 -11.88428 -11.88428 -6.2873842 -17.831809 10.446559 -11.476902 -11.88428 0 1160600 -11.884421 -11.884421 0.22487401 2.4974014 -2.0370871 0.21430768 -11.884421 0 1160700 -11.884421 -11.884421 -0.086093759 0.40740049 -0.2324267 -0.43325507 -11.884421 0 1160800 -11.884421 -11.884421 0.010731909 -0.020901981 0.017389807 0.035707902 -11.884421 0 1160900 -11.884421 -11.884421 0.00054728674 0.00025843342 -0.00068619005 0.0020696168 -11.884421 0 1161000 -11.884421 -11.884421 0.00072850735 0.0018989338 0.00033412316 -4.7534963e-05 -11.884421 0 1161100 -11.884421 -11.884421 -4.8812022e-06 -2.3105053e-05 1.3825496e-05 -5.3640493e-06 -11.884421 0 1161200 -11.884421 -11.884421 -1.1478017e-08 6.8040343e-08 -1.9208684e-08 -8.326571e-08 -11.884421 0 1161276 -11.884421 -11.884421 -5.9242892e-08 7.1848501e-09 -7.0534787e-08 -1.1437874e-07 -11.884421 0 Loop time of 2.46597 on 1 procs for 792 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8834338646 -11.8844210122 -11.8844210122 Force two-norm initial, final = 0.146997 6.07346e-11 Force max component initial, final = 0.136768 5.14163e-11 Final line search alpha, max atom move = 1 5.14163e-11 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0733 | 2.0733 | 2.0733 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 4.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.2758 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161276 -11.875715 -11.875715 98.464813 -9.822025 6.9707588 298.2457 -11.875715 0 1161300 -11.876559 -11.876559 2.4466566 -1.8897105 7.2563779 1.9733022 -11.876559 0 1161400 -11.876646 -11.876646 -0.062728871 -0.25973878 0.53592375 -0.46437159 -11.876646 0 1161500 -11.876646 -11.876646 -0.17383817 -0.24497976 -0.21210286 -0.064431879 -11.876646 0 1161600 -11.876646 -11.876646 -0.11401484 -0.14128443 -0.12880978 -0.07195031 -11.876646 0 1161700 -11.876646 -11.876646 -0.021725666 -0.064367958 -0.0085519673 0.0077429268 -11.876646 0 1161800 -11.876646 -11.876646 -2.5631466e-05 -3.579306e-05 1.0383792e-05 -5.148513e-05 -11.876646 0 1161871 -11.876646 -11.876646 9.3388156e-06 8.1788613e-06 -1.8204484e-05 3.804207e-05 -11.876646 0 Loop time of 1.74861 on 1 procs for 595 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8757149683 -11.8766462377 -11.8766462377 Force two-norm initial, final = 0.143961 2.0877e-08 Force max component initial, final = 0.134149 1.71102e-08 Final line search alpha, max atom move = 1 1.71102e-08 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08274 | 0.08274 | 0.08274 | 0.0 | 4.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.1275 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161871 -11.86881 -11.86881 90.558364 -13.532736 7.6718338 277.53599 -11.86881 0 1161900 -11.869538 -11.869538 -6.0269056 -6.6143171 -6.5206549 -4.9457448 -11.869538 0 1162000 -11.869604 -11.869604 -1.1056724 -0.014954426 -0.65545574 -2.6466072 -11.869604 0 1162100 -11.869604 -11.869604 0.37124616 0.35339397 0.40556218 0.35478233 -11.869604 0 1162200 -11.869604 -11.869604 -0.10639114 -0.0884279 -0.11572788 -0.11501763 -11.869604 0 1162300 -11.869604 -11.869604 0.049792532 0.015674469 0.046261104 0.087442024 -11.869604 0 1162400 -11.869604 -11.869604 -0.0027062004 -0.01277135 -0.0038430986 0.0084958475 -11.869604 0 1162500 -11.869604 -11.869604 0.00073020626 0.00068254538 -0.0011359783 0.0026440517 -11.869604 0 1162600 -11.869604 -11.869604 0.0053115353 0.0038941143 0.0043779179 0.0076625737 -11.869604 0 1162696 -11.869604 -11.869604 -1.0941864e-05 -1.4374643e-05 -1.646613e-05 -1.9848178e-06 -11.869604 0 Loop time of 2.80328 on 1 procs for 825 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8688104098 -11.8696043064 -11.8696043064 Force two-norm initial, final = 0.133752 2.43715e-08 Force max component initial, final = 0.124899 7.41357e-09 Final line search alpha, max atom move = 0.5 3.70679e-09 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3218 | 2.3218 | 2.3218 | 0.0 | 82.82 Neigh | 0.0074656 | 0.0074656 | 0.0074656 | 0.0 | 0.27 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 3.84 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Other | | 0.3651 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 5 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 : 1162696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162696 -11.862866 -11.862866 78.416291 -15.541953 7.7962344 242.99459 -11.862866 0 1162700 -11.863185 -11.863185 -260.46878 -336.90974 -341.39031 -103.1063 -11.863185 0 1162800 -11.863481 -11.863481 -0.0088866704 -0.10243738 0.018048427 0.057728941 -11.863481 0 1162900 -11.863481 -11.863481 0.31958231 0.24176729 0.26130569 0.45567393 -11.863481 0 1163000 -11.863481 -11.863481 -0.001631091 -0.0024408972 -0.02778755 0.025335174 -11.863481 0 1163100 -11.863481 -11.863481 0.016670417 0.0081876044 0.024905007 0.016918638 -11.863481 0 1163153 -11.863481 -11.863481 0.00085079449 0.002417714 -0.0031208693 0.0032555387 -11.863481 0 Loop time of 1.4235 on 1 procs for 457 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 = -11.8628657286 -11.8634813299 -11.8634813299 Force two-norm initial, final = 0.117186 2.64625e-06 Force max component initial, final = 0.10941 1.46581e-06 Final line search alpha, max atom move = 1 1.46581e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 81.14 Neigh | 0.0055697 | 0.0055697 | 0.0055697 | 0.0 | 0.39 Comm | 0.075046 | 0.075046 | 0.075046 | 0.0 | 5.27 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.01225 | 0.01225 | 0.01225 | 0.0 | 0.86 Other | | 0.1755 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 5 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 : 1163153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163153 -11.857874 -11.857874 65.448517 -16.094388 6.0018693 206.43807 -11.857874 0 1163200 -11.85831 -11.85831 -1.2740875 -5.467212 1.0665451 0.57840433 -11.85831 0 1163300 -11.858322 -11.858322 0.31154481 0.011074718 0.026796841 0.89676287 -11.858322 0 1163400 -11.858322 -11.858322 -0.046983007 -0.055527267 -0.052403521 -0.033018233 -11.858322 0 1163500 -11.858322 -11.858322 0.0041091277 0.030687314 0.011772137 -0.030132067 -11.858322 0 1163519 -11.858322 -11.858322 0.010380992 0.0020719245 0.019452571 0.0096184813 -11.858322 0 Loop time of 1.12566 on 1 procs for 366 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 = -11.8578744582 -11.8583221209 -11.8583221209 Force two-norm initial, final = 0.0995511 1.0377e-05 Force max component initial, final = 0.092992 8.76566e-06 Final line search alpha, max atom move = 1 8.76566e-06 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92603 | 0.92603 | 0.92603 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053748 | 0.053748 | 0.053748 | 0.0 | 4.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.04 Other | | 0.1453 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163519 -11.853823 -11.853823 52.820135 -15.065444 5.3816051 168.14424 -11.853823 0 1163600 -11.854118 -11.854118 4.8032658 5.4395643 8.2183303 0.75190298 -11.854118 0 1163700 -11.854123 -11.854123 -0.39149065 -0.042665468 -1.8077605 0.67595405 -11.854123 0 1163800 -11.854124 -11.854124 -0.015606023 0.82001307 0.073907528 -0.94073867 -11.854124 0 1163900 -11.854124 -11.854124 -0.059292329 0.047103203 0.026904035 -0.25188423 -11.854124 0 1164000 -11.854124 -11.854124 -0.002759056 -0.00076573993 -0.0015150747 -0.0059963533 -11.854124 0 1164100 -11.854124 -11.854124 -0.0014826786 -0.0017235191 -0.0019418511 -0.00078266556 -11.854124 0 1164200 -11.854124 -11.854124 -1.8383426e-06 -2.4766049e-05 -2.3445978e-05 4.2696999e-05 -11.854124 0 1164300 -11.854124 -11.854124 -2.321937e-08 -1.0697389e-08 -8.1586594e-08 2.2625872e-08 -11.854124 0 1164392 -11.854124 -11.854124 2.0273774e-10 -7.1690808e-10 1.4498734e-09 -1.2475208e-10 -11.854124 0 Loop time of 2.44368 on 1 procs for 873 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8538226948 -11.8541242708 -11.8541242708 Force two-norm initial, final = 0.0811337 8.90166e-13 Force max component initial, final = 0.0757717 6.53554e-13 Final line search alpha, max atom move = 1 6.53554e-13 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0438 | 2.0438 | 2.0438 | 0.0 | 83.64 Neigh | 0.011284 | 0.011284 | 0.011284 | 0.0 | 0.46 Comm | 0.062715 | 0.062715 | 0.062715 | 0.0 | 2.57 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.3246 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 4 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 : 1164392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164392 -11.850678 -11.850678 41.758914 -11.18625 4.8457195 131.61727 -11.850678 0 1164400 -11.850813 -11.850813 -23.83084 5.6241707 -90.837569 13.72088 -11.850813 0 1164500 -11.850863 -11.850863 0.27369265 0.24383206 -0.17754038 0.75478628 -11.850863 0 1164600 -11.850863 -11.850863 -0.042798969 -0.019173875 -0.088904418 -0.020318612 -11.850863 0 1164700 -11.850863 -11.850863 -0.021924688 -0.004608407 -0.028551098 -0.032614559 -11.850863 0 1164800 -11.850863 -11.850863 0.0025358064 0.00041642224 0.0014753435 0.0057156534 -11.850863 0 1164900 -11.850863 -11.850863 -0.00024715606 -0.0003508222 -0.00024993249 -0.00014071349 -11.850863 0 1164990 -11.850863 -11.850863 3.8281122e-06 2.1590158e-05 -2.6809008e-06 -7.4249203e-06 -11.850863 0 Loop time of 1.18773 on 1 procs for 598 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8506775797 -11.8508633977 -11.8508633977 Force two-norm initial, final = 0.0634189 1.04339e-08 Force max component initial, final = 0.0593307 9.73524e-09 Final line search alpha, max atom move = 1 9.73524e-09 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98813 | 0.98813 | 0.98813 | 0.0 | 83.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042981 | 0.042981 | 0.042981 | 0.0 | 3.62 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.1558 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164990 -11.848414 -11.848414 29.196193 -9.8219108 2.9873843 94.423105 -11.848414 0 1165000 -11.848491 -11.848491 -5.8888653 -2.7886283 -8.885272 -5.9926955 -11.848491 0 1165100 -11.848511 -11.848511 -0.016699842 -0.11791748 0.036724571 0.031093389 -11.848511 0 1165200 -11.848511 -11.848511 -0.016844115 0.015397838 -0.012272022 -0.05365816 -11.848511 0 1165300 -11.848511 -11.848511 -0.00095384825 -0.00080216842 -0.00055392867 -0.0015054477 -11.848511 0 1165346 -11.848511 -11.848511 -1.3037242e-06 -1.779596e-06 -1.0744638e-06 -1.0571128e-06 -11.848511 0 Loop time of 0.611271 on 1 procs for 356 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.848413559 -11.8485108598 -11.8485108598 Force two-norm initial, final = 0.0455521 8.30835e-08 Force max component initial, final = 0.0425754 1.90753e-08 Final line search alpha, max atom move = 0.5 9.53766e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 3.67 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.06 Other | | 0.06461 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165346 -11.846998 -11.846998 17.973486 -6.6844916 1.6950448 58.909906 -11.846998 0 1165400 -11.847036 -11.847036 -3.3300916 -3.7571927 -0.71137454 -5.5217076 -11.847036 0 1165500 -11.847036 -11.847036 0.0077170943 0.011598858 0.0040702973 0.0074821275 -11.847036 0 1165600 -11.847036 -11.847036 0.00012488293 0.00035025557 -0.00014808538 0.0001724786 -11.847036 0 1165688 -11.847036 -11.847036 1.5494878e-06 2.4741525e-06 1.6145186e-06 5.5979238e-07 -11.847036 0 Loop time of 0.690251 on 1 procs for 342 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8469975702 -11.8470359205 -11.8470359205 Force two-norm initial, final = 0.0284252 1.67374e-09 Force max component initial, final = 0.0265675 1.11595e-09 Final line search alpha, max atom move = 1 1.11595e-09 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59618 | 0.59618 | 0.59618 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.05 Other | | 0.07365 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1165688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165688 -11.846418 -11.846418 8.6357984 -1.0865234 2.0424115 24.951507 -11.846418 0 1165700 -11.846424 -11.846424 -6.7262844 -11.023007 -2.5186412 -6.6372047 -11.846424 0 1165800 -11.846425 -11.846425 0.096353928 0.19862226 0.013601606 0.076837922 -11.846425 0 1165900 -11.846425 -11.846425 -0.0020828483 -0.0035954054 -0.0035621122 0.00090897257 -11.846425 0 1166000 -11.846425 -11.846425 3.4113491e-05 -3.4211634e-05 0.0001288631 7.6890073e-06 -11.846425 0 1166100 -11.846425 -11.846425 -1.4809382e-06 -5.6357943e-06 -1.7154211e-07 1.3645218e-06 -11.846425 0 1166200 -11.846425 -11.846425 -8.9653011e-09 -9.290575e-09 -1.5803828e-08 -1.8015e-09 -11.846425 0 1166244 -11.846425 -11.846425 2.3700278e-10 -7.6108635e-10 4.4825769e-10 1.023837e-09 -11.846425 0 Loop time of 1.05551 on 1 procs for 556 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8464182553 -11.8464251082 -11.8464251082 Force two-norm initial, final = 0.0119872 1.04025e-12 Force max component initial, final = 0.0112541 4.61794e-13 Final line search alpha, max atom move = 1 4.61794e-13 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92648 | 0.92648 | 0.92648 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032734 | 0.032734 | 0.032734 | 0.0 | 3.10 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.09558 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 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 : 1166244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166244 -11.84667 -11.84667 -2.7227432 1.2980909 -0.32297894 -9.1433415 -11.84667 0 1166300 -11.846671 -11.846671 0.092286636 0.066786965 0.23076352 -0.020690578 -11.846671 0 1166400 -11.846671 -11.846671 0.0093385532 0.0065552591 0.013034695 0.0084257057 -11.846671 0 1166500 -11.846671 -11.846671 0.00010121512 -2.1573436e-05 0.00016894912 0.00015626969 -11.846671 0 1166600 -11.846671 -11.846671 3.0155548e-07 -1.3573113e-07 8.2432837e-07 2.160692e-07 -11.846671 0 1166700 -11.846671 -11.846671 2.3676662e-08 7.6533504e-08 -6.1593744e-09 6.558571e-10 -11.846671 0 1166725 -11.846671 -11.846671 6.6367774e-11 -2.7195925e-11 -8.4694339e-11 3.1099358e-10 -11.846671 0 Loop time of 1.04751 on 1 procs for 481 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8466695907 -11.8466705682 -11.8466705682 Force two-norm initial, final = 0.00443428 3.23878e-13 Force max component initial, final = 0.00412424 1.40278e-13 Final line search alpha, max atom move = 1 1.40278e-13 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87712 | 0.87712 | 0.87712 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 2.66 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.05 Other | | 0.1419 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 1166725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166725 -11.847749 -11.847749 -12.520417 4.9183357 -0.65431128 -41.825275 -11.847749 0 1166800 -11.84777 -11.84777 -1.7133711 -1.2109463 -2.0467688 -1.8823981 -11.84777 0 1166900 -11.84777 -11.84777 -0.098832394 -0.15021988 -0.068343397 -0.077933905 -11.84777 0 1167000 -11.84777 -11.84777 0.017836368 0.027325286 0.011975862 0.014207956 -11.84777 0 1167100 -11.84777 -11.84777 -0.0027339067 -0.0032331707 -0.003325759 -0.0016427906 -11.84777 0 1167200 -11.84777 -11.84777 -1.2686343e-06 -7.6833427e-06 -7.6891764e-06 1.1566616e-05 -11.84777 0 1167300 -11.84777 -11.84777 1.8731618e-07 3.2536989e-07 -1.2405789e-07 3.6063654e-07 -11.84777 0 1167400 -11.84777 -11.84777 -2.508115e-09 9.3158188e-09 -9.6455191e-09 -7.1946447e-09 -11.84777 0 1167419 -11.84777 -11.84777 3.1880592e-09 3.8527537e-09 1.8470272e-09 3.8643968e-09 -11.84777 0 Loop time of 1.31581 on 1 procs for 694 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8477494004 -11.847769933 -11.847769933 Force two-norm initial, final = 0.0201891 2.71981e-12 Force max component initial, final = 0.0188656 1.74306e-12 Final line search alpha, max atom move = 1 1.74306e-12 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041438 | 0.041438 | 0.041438 | 0.0 | 3.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.143 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 1167419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167419 -11.849674 -11.849674 -22.581385 8.0691881 -1.976241 -73.837101 -11.849674 0 1167500 -11.849738 -11.849738 -1.4859288 0.89139759 -5.1207981 -0.22838581 -11.849738 0 1167600 -11.849739 -11.849739 -0.59236727 -0.20747487 -1.117872 -0.45175497 -11.849739 0 1167700 -11.849739 -11.849739 -0.076301138 0.20598646 -0.37360532 -0.061284557 -11.849739 0 1167800 -11.849739 -11.849739 -0.015942023 -0.014315506 -0.015518519 -0.017992043 -11.849739 0 1167900 -11.849739 -11.849739 0.0015912043 0.0016036591 0.00099469075 0.0021752631 -11.849739 0 1168000 -11.849739 -11.849739 -9.5273109e-05 -0.00011494189 -2.9047364e-05 -0.00014183008 -11.849739 0 1168008 -11.849739 -11.849739 2.3185506e-05 2.6403167e-05 -9.4205087e-06 5.2573859e-05 -11.849739 0 Loop time of 1.4976 on 1 procs for 589 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 = -11.8496743818 -11.8497394013 -11.8497394013 Force two-norm initial, final = 0.0356183 4.5367e-08 Force max component initial, final = 0.0333017 2.37117e-08 Final line search alpha, max atom move = 1 2.37117e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050672 | 0.050672 | 0.050672 | 0.0 | 3.38 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.1399 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67954 ave 67954 max 67954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67954 Ave neighs/atom = 585.81 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 : 1168008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168008 -11.852463 -11.852463 -33.356913 8.9053435 -3.4823322 -105.49375 -11.852463 0 1168100 -11.852598 -11.852598 -0.92665274 -1.7548576 -1.2385874 0.21348683 -11.852598 0 1168200 -11.852598 -11.852598 -0.15824579 0.033591661 -0.46146194 -0.046867103 -11.852598 0 1168300 -11.852598 -11.852598 -0.014678814 0.0088069399 -0.011542647 -0.041300734 -11.852598 0 1168400 -11.852598 -11.852598 7.9011217e-05 3.9638243e-05 0.00025063449 -5.3239084e-05 -11.852598 0 1168414 -11.852598 -11.852598 -0.00014578008 -9.8610017e-05 -0.00013719716 -0.00020153306 -11.852598 0 Loop time of 1.20544 on 1 procs for 406 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 = -11.8524634722 -11.8525984738 -11.8525984738 Force two-norm initial, final = 0.0507897 1.47971e-07 Force max component initial, final = 0.0475719 9.08801e-08 Final line search alpha, max atom move = 1 9.08801e-08 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 87.80 Neigh | 0.018365 | 0.018365 | 0.018365 | 0.0 | 1.52 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 1.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.04 Other | | 0.1051 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 5 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 : 1168414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168414 -11.85615 -11.85615 -43.191166 11.276795 -4.8513793 -135.99891 -11.85615 0 1168500 -11.856377 -11.856377 -1.897999 -2.9134911 5.6363138 -8.4168197 -11.856377 0 1168600 -11.856379 -11.856379 -0.24277674 -0.31702905 0.13587685 -0.54717802 -11.856379 0 1168700 -11.856379 -11.856379 0.014194549 0.21044914 -0.033180361 -0.13468513 -11.856379 0 1168800 -11.856379 -11.856379 0.00084569755 0.0031198129 -0.0035992262 0.003016506 -11.856379 0 1168900 -11.856379 -11.856379 1.0692721e-05 -0.00014653623 0.00028970988 -0.00011109549 -11.856379 0 1169000 -11.856379 -11.856379 -6.2606459e-07 4.1702684e-08 -1.869549e-06 -5.0347457e-08 -11.856379 0 1169100 -11.856379 -11.856379 9.7043081e-08 5.0918339e-08 1.5641806e-07 8.3792839e-08 -11.856379 0 1169200 -11.856379 -11.856379 -7.4255906e-10 -3.9646059e-10 -8.0726797e-10 -1.0239486e-09 -11.856379 0 1169210 -11.856379 -11.856379 -2.0355115e-10 1.1707593e-11 2.5992814e-10 -8.8228918e-10 -11.856379 0 Loop time of 2.47504 on 1 procs for 796 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.85614988 -11.8563790788 -11.8563790788 Force two-norm initial, final = 0.0655034 4.35722e-13 Force max component initial, final = 0.0613138 3.97771e-13 Final line search alpha, max atom move = 1 3.97771e-13 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0163 | 2.0163 | 2.0163 | 0.0 | 81.46 Neigh | 0.053453 | 0.053453 | 0.053453 | 0.0 | 2.16 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 4.17 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.301 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 18 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 : 1169210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169210 -11.860761 -11.860761 -52.649001 12.638892 -5.2142992 -165.37159 -11.860761 0 1169300 -11.861106 -11.861106 3.0256456 9.7634674 1.8857611 -2.5722917 -11.861106 0 1169400 -11.861108 -11.861108 -0.45425202 0.39850667 -0.69848623 -1.0627765 -11.861108 0 1169500 -11.861108 -11.861108 -0.00073156284 0.055175022 -0.068812056 0.011442346 -11.861108 0 1169600 -11.861108 -11.861108 0.002846534 0.00033319919 -0.0012814016 0.0094878045 -11.861108 0 1169700 -11.861108 -11.861108 -0.00067860336 -0.00037071202 -0.00050156363 -0.0011635344 -11.861108 0 1169717 -11.861108 -11.861108 0.00071026985 0.00038265751 0.00053696465 0.0012111874 -11.861108 0 Loop time of 1.56375 on 1 procs for 507 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8607614676 -11.861107985 -11.861107985 Force two-norm initial, final = 0.0796512 6.38847e-07 Force max component initial, final = 0.0745339 5.4589e-07 Final line search alpha, max atom move = 1 5.4589e-07 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 79.54 Neigh | 0.051943 | 0.051943 | 0.051943 | 0.0 | 3.32 Comm | 0.074328 | 0.074328 | 0.074328 | 0.0 | 4.75 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.03 Other | | 0.1929 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 14 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 : 1169717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169717 -11.86632 -11.86632 -61.795733 12.980381 -5.9665646 -192.40101 -11.86632 0 1169800 -11.866797 -11.866797 -8.2865495 9.9938671 -2.148105 -32.705411 -11.866797 0 1169900 -11.866803 -11.866803 0.0026747692 0.015981888 0.010328961 -0.018286542 -11.866803 0 1170000 -11.866803 -11.866803 8.7540742e-05 -0.0020444685 0.00018519205 0.0021218987 -11.866803 0 1170100 -11.866803 -11.866803 0.0001778489 -0.00015564394 0.00017838509 0.00051080556 -11.866803 0 1170200 -11.866803 -11.866803 -3.0766589e-05 -4.7322161e-05 2.132608e-05 -6.6303686e-05 -11.866803 0 1170300 -11.866803 -11.866803 3.0723422e-06 -9.3398959e-06 1.6599475e-06 1.6896975e-05 -11.866803 0 1170400 -11.866803 -11.866803 -7.2512087e-08 -5.6782067e-08 2.9309701e-07 -4.538512e-07 -11.866803 0 1170500 -11.866803 -11.866803 -2.7325429e-08 -3.9044594e-08 2.2462938e-09 -4.5177986e-08 -11.866803 0 1170539 -11.866803 -11.866803 -2.1692608e-08 -1.8019974e-08 -2.4314728e-08 -2.2743121e-08 -11.866803 0 Loop time of 2.31957 on 1 procs for 822 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8663200671 -11.8668033255 -11.8668033255 Force two-norm initial, final = 0.0927193 1.82066e-11 Force max component initial, final = 0.0866844 1.09506e-11 Final line search alpha, max atom move = 1 1.09506e-11 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9347 | 1.9347 | 1.9347 | 0.0 | 83.41 Neigh | 0.058885 | 0.058885 | 0.058885 | 0.0 | 2.54 Comm | 0.093149 | 0.093149 | 0.093149 | 0.0 | 4.02 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.04 Other | | 0.2317 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 21 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 : 1170539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170539 -11.872817 -11.872817 -70.271837 12.428641 -6.3643416 -216.87981 -11.872817 0 1170600 -11.87343 -11.87343 -0.67356099 -0.24547007 -0.18015952 -1.5950534 -11.87343 0 1170700 -11.873446 -11.873446 0.07716973 0.16313037 -0.051589653 0.11996848 -11.873446 0 1170800 -11.873446 -11.873446 -0.028873132 -0.01778569 -0.017008105 -0.051825602 -11.873446 0 1170900 -11.873446 -11.873446 -0.029595756 -0.041639318 -0.029986963 -0.017160986 -11.873446 0 1170912 -11.873446 -11.873446 -0.00021865722 -0.00071012255 -0.00025834412 0.00031249502 -11.873446 0 Loop time of 1.16944 on 1 procs for 373 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8728173219 -11.8734457655 -11.8734457655 Force two-norm initial, final = 0.104553 1.284e-06 Force max component initial, final = 0.097671 3.19621e-07 Final line search alpha, max atom move = 0.5 1.59811e-07 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9669 | 0.9669 | 0.9669 | 0.0 | 82.68 Neigh | 0.062426 | 0.062426 | 0.062426 | 0.0 | 5.34 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 3.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.03 Other | | 0.1044 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 18 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 : 1170912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170912 -11.880159 -11.880159 -77.939871 9.4611439 -6.0256951 -237.25506 -11.880159 0 1171000 -11.880915 -11.880915 -1.1862898 -8.9584375 6.3961668 -0.99659882 -11.880915 0 1171100 -11.88092 -11.88092 2.280107 1.0800241 1.9296657 3.8306311 -11.88092 0 1171200 -11.880921 -11.880921 -0.040480917 -0.23100939 -0.37387287 0.48343951 -11.880921 0 1171300 -11.880921 -11.880921 -0.035398698 -0.02425853 -0.0083277887 -0.073609777 -11.880921 0 1171400 -11.880921 -11.880921 -0.00032425482 -0.00035121844 -0.00048625415 -0.00013529188 -11.880921 0 1171500 -11.880921 -11.880921 1.1072254e-06 3.8252577e-06 1.3243317e-06 -1.8279131e-06 -11.880921 0 1171600 -11.880921 -11.880921 2.2881263e-08 -3.4565061e-08 2.852189e-08 7.4686958e-08 -11.880921 0 1171634 -11.880921 -11.880921 -2.5348978e-08 3.4367342e-08 -9.7161504e-08 -1.325277e-08 -11.880921 0 Loop time of 2.19645 on 1 procs for 722 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8801589131 -11.8809210022 -11.8809210022 Force two-norm initial, final = 0.114346 4.91749e-11 Force max component initial, final = 0.106795 4.37153e-11 Final line search alpha, max atom move = 1 4.37153e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 83.47 Neigh | 0.031668 | 0.031668 | 0.031668 | 0.0 | 1.44 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 5.29 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.03 Other | | 0.2144 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 Neighbor list builds = 16 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 : 1171634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171634 -11.888101 -11.888101 -82.354057 5.0514314 -4.7395728 -247.37403 -11.888101 0 1171700 -11.888939 -11.888939 -8.4011584 1.1095491 -20.695419 -5.6176057 -11.888939 0 1171800 -11.888947 -11.888947 0.18332065 0.10355329 1.0257239 -0.57931529 -11.888947 0 1171900 -11.888947 -11.888947 -0.013544511 0.022742155 -0.0091096699 -0.054266018 -11.888947 0 1172000 -11.888947 -11.888947 0.00025459533 0.00035033691 0.0081297201 -0.007716271 -11.888947 0 1172100 -11.888947 -11.888947 -6.1934668e-05 0.0017203717 -0.00015236357 -0.0017538121 -11.888947 0 1172200 -11.888947 -11.888947 -8.5851575e-05 -6.2912324e-06 -5.688593e-05 -0.00019437756 -11.888947 0 1172300 -11.888947 -11.888947 -1.1932777e-05 -1.7509278e-05 -3.6113113e-06 -1.4677742e-05 -11.888947 0 1172400 -11.888947 -11.888947 4.7979769e-07 -1.7464929e-07 -2.1630826e-07 1.8303506e-06 -11.888947 0 1172468 -11.888947 -11.888947 1.1013325e-08 -4.5844611e-09 2.5689372e-09 3.5055498e-08 -11.888947 0 Loop time of 2.53461 on 1 procs for 834 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 = -11.8881008873 -11.8889470383 -11.8889470383 Force two-norm initial, final = 0.119299 1.60389e-11 Force max component initial, final = 0.111293 1.57723e-11 Final line search alpha, max atom move = 1 1.57723e-11 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1192 | 2.1192 | 2.1192 | 0.0 | 83.61 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 1.19 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 4.17 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.04 Other | | 0.2785 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 14 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 : 1172468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172468 -11.896184 -11.896184 -82.029389 -1.2572432 -1.473122 -243.3578 -11.896184 0 1172500 -11.89696 -11.89696 12.669958 40.370533 4.8107013 -7.1713601 -11.89696 0 1172600 -11.897013 -11.897013 -0.14861009 0.20508331 -0.18864684 -0.46226675 -11.897013 0 1172700 -11.897013 -11.897013 0.019294425 0.083065461 -0.048371244 0.023189058 -11.897013 0 1172800 -11.897013 -11.897013 -0.0026605047 -0.0051736636 -0.0023364177 -0.00047143289 -11.897013 0 1172900 -11.897013 -11.897013 -0.0014109639 -0.0014760678 -0.0014311577 -0.0013256661 -11.897013 0 1173000 -11.897013 -11.897013 -2.9083486e-05 -3.8707358e-05 -1.4684108e-05 -3.385899e-05 -11.897013 0 1173100 -11.897013 -11.897013 -1.7725382e-07 4.6374582e-07 -3.9954485e-07 -5.9596243e-07 -11.897013 0 1173198 -11.897013 -11.897013 2.8451882e-09 6.7677542e-09 -5.1198845e-10 2.2797988e-09 -11.897013 0 Loop time of 2.35547 on 1 procs for 730 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8961838946 -11.8970131979 -11.8970131979 Force two-norm initial, final = 0.117454 5.22143e-12 Force max component initial, final = 0.109428 3.04126e-12 Final line search alpha, max atom move = 0.5 1.52063e-12 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 81.69 Neigh | 0.073 | 0.073 | 0.073 | 0.0 | 3.10 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 3.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.03 Other | | 0.2644 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 18 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 : 1173198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173198 -11.903639 -11.903639 -74.743774 -10.531712 3.6626036 -217.36221 -11.903639 0 1173200 -11.903685 -11.903685 -55.79262 -86.748321 -93.738493 13.108952 -11.903685 0 1173300 -11.904303 -11.904303 -1.0781119 0.13222314 -0.24256384 -3.1239949 -11.904303 0 1173400 -11.904304 -11.904304 0.047218809 0.61783445 0.0065605463 -0.48273857 -11.904304 0 1173500 -11.904304 -11.904304 0.0029602067 0.074854051 0.0097273156 -0.075700747 -11.904304 0 1173600 -11.904304 -11.904304 -0.0015726639 -0.00011259732 -0.00080752712 -0.0037978674 -11.904304 0 1173700 -11.904304 -11.904304 -1.102775e-06 -1.8242236e-05 2.642982e-05 -1.1495909e-05 -11.904304 0 1173800 -11.904304 -11.904304 1.2193537e-06 5.6608896e-07 1.8746713e-06 1.2173009e-06 -11.904304 0 1173872 -11.904304 -11.904304 3.2720264e-09 3.3101724e-09 -5.1938861e-09 1.1699793e-08 -11.904304 0 Loop time of 2.09407 on 1 procs for 674 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9036390622 -11.9043036763 -11.9043036763 Force two-norm initial, final = 0.105154 2.57181e-11 Force max component initial, final = 0.0976892 5.2587e-12 Final line search alpha, max atom move = 0.5 2.62935e-12 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7564 | 1.7564 | 1.7564 | 0.0 | 83.87 Neigh | 0.044369 | 0.044369 | 0.044369 | 0.0 | 2.12 Comm | 0.092143 | 0.092143 | 0.092143 | 0.0 | 4.40 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.04 Other | | 0.2002 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 16 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 : 1173872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173872 -11.909386 -11.909386 -55.775584 -19.283777 12.712249 -160.75522 -11.909386 0 1173900 -11.90972 -11.90972 -5.7438922 -6.3711647 -18.929747 8.0692354 -11.90972 0 1174000 -11.90975 -11.90975 -0.086819078 -0.1853307 0.03991246 -0.11503899 -11.90975 0 1174100 -11.909751 -11.909751 -0.11663979 -0.24579804 -0.11178931 0.0076679719 -11.909751 0 1174200 -11.909751 -11.909751 -0.012179437 0.0034696494 -0.034465444 -0.005542516 -11.909751 0 1174300 -11.909751 -11.909751 0.00033629566 0.00065160146 0.00059774158 -0.00024045606 -11.909751 0 1174400 -11.909751 -11.909751 7.1468426e-07 1.5054308e-05 -9.2944485e-06 -3.615807e-06 -11.909751 0 1174500 -11.909751 -11.909751 -1.318299e-06 -8.347425e-07 -2.5318237e-06 -5.8833084e-07 -11.909751 0 1174582 -11.909751 -11.909751 -5.2788887e-10 6.5849861e-09 5.062374e-09 -1.3231027e-08 -11.909751 0 Loop time of 2.20242 on 1 procs for 710 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9093855729 -11.9097505343 -11.9097505343 Force two-norm initial, final = 0.0785757 7.40924e-11 Force max component initial, final = 0.0722165 1.36411e-11 Final line search alpha, max atom move = 0.5 6.82056e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7117 | 1.7117 | 1.7117 | 0.0 | 77.72 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 1.35 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 5.51 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.04 Other | | 0.3387 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 10 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 : 1174582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174582 -11.912314 -11.912314 -28.123308 -28.383239 22.465217 -78.451902 -11.912314 0 1174600 -11.912392 -11.912392 -2.2655219 -4.1590024 -0.72509342 -1.9124698 -11.912392 0 1174700 -11.912399 -11.912399 0.70358353 -0.27141839 0.76021791 1.6219511 -11.912399 0 1174800 -11.9124 -11.9124 -0.025056817 -0.18433479 0.16522648 -0.056062136 -11.9124 0 1174900 -11.9124 -11.9124 -0.083942279 -0.12336472 0.0044628502 -0.13292497 -11.9124 0 1175000 -11.9124 -11.9124 0.010931019 0.0077306357 -0.0032496516 0.028312074 -11.9124 0 1175100 -11.9124 -11.9124 0.00015882152 -3.6006838e-05 0.00029715607 0.00021531535 -11.9124 0 1175200 -11.9124 -11.9124 1.7558559e-06 1.9195837e-06 1.6973813e-06 1.6506026e-06 -11.9124 0 1175249 -11.9124 -11.9124 1.9509884e-09 -4.3651522e-10 6.984388e-09 -6.9490769e-10 -11.9124 0 Loop time of 1.99603 on 1 procs for 667 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9123140585 -11.9123995419 -11.9123995419 Force two-norm initial, final = 0.0414087 4.23806e-12 Force max component initial, final = 0.0352321 3.13591e-12 Final line search alpha, max atom move = 1 3.13591e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065829 | 0.065829 | 0.065829 | 0.0 | 3.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.2678 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1175249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175249 -11.911914 -11.911914 3.4827786 -37.541221 32.316789 15.672768 -11.911914 0 1175300 -11.91192 -11.91192 -0.87918338 -0.50419674 -0.96841961 -1.1649338 -11.91192 0 1175400 -11.91192 -11.91192 0.031369583 -0.0082118092 0.018254958 0.084065602 -11.91192 0 1175500 -11.91192 -11.91192 -0.0031774432 0.0056963427 0.012210599 -0.027439272 -11.91192 0 1175600 -11.91192 -11.91192 -5.673493e-05 -4.3439377e-05 -0.00020352848 7.676307e-05 -11.91192 0 1175669 -11.91192 -11.91192 1.3110779e-06 1.5537404e-06 2.5935512e-06 -2.1405795e-07 -11.91192 0 Loop time of 1.24546 on 1 procs for 420 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.911914153 -11.911919738 -11.911919738 Force two-norm initial, final = 0.023525 3.8388e-09 Force max component initial, final = 0.016857 1.16445e-09 Final line search alpha, max atom move = 0.5 5.82227e-10 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067776 | 0.067776 | 0.067776 | 0.0 | 5.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.04 Other | | 0.1519 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1175669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175669 -11.908663 -11.908663 34.028091 -40.302392 40.06004 102.32662 -11.908663 0 1175700 -11.908791 -11.908791 -1.8399731 -5.563387 -1.0340225 1.07749 -11.908791 0 1175800 -11.908798 -11.908798 0.012787469 0.17809319 0.02460177 -0.16433256 -11.908798 0 1175900 -11.908798 -11.908798 0.070256997 0.097563423 0.066477822 0.046729746 -11.908798 0 1176000 -11.908798 -11.908798 0.0019853187 -0.0022871178 -0.00097594391 0.0092190179 -11.908798 0 1176024 -11.908798 -11.908798 -5.7063437e-07 1.5568753e-05 -1.1319184e-05 -5.9614719e-06 -11.908798 0 Loop time of 1.1106 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.908663177 -11.9087979621 -11.9087979621 Force two-norm initial, final = 0.0558434 2.85466e-07 Force max component initial, final = 0.0459482 5.7626e-08 Final line search alpha, max atom move = 0.5 2.8813e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95105 | 0.95105 | 0.95105 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041859 | 0.041859 | 0.041859 | 0.0 | 3.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.04 Other | | 0.1172 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176024 -11.903712 -11.903712 55.768142 -39.209938 43.063561 163.4508 -11.903712 0 1176100 -11.904027 -11.904027 -4.2711239 -8.093036 -3.268336 -1.4519996 -11.904027 0 1176200 -11.904028 -11.904028 -0.44106507 0.046818817 -0.98852845 -0.38148558 -11.904028 0 1176300 -11.904028 -11.904028 0.15267965 0.039723652 0.30924494 0.10907035 -11.904028 0 1176400 -11.904028 -11.904028 0.0040890574 -0.060093108 0.04104062 0.03131966 -11.904028 0 1176500 -11.904028 -11.904028 -2.3141652e-06 7.9843774e-05 2.9705755e-05 -0.00011649203 -11.904028 0 1176600 -11.904028 -11.904028 -1.1162429e-07 1.5908791e-06 -3.3206885e-06 1.3949365e-06 -11.904028 0 1176611 -11.904028 -11.904028 1.8252575e-07 -2.3590787e-07 9.1661656e-07 -1.3313143e-07 -11.904028 0 Loop time of 1.83441 on 1 procs for 587 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9037123137 -11.9040282796 -11.9040282796 Force two-norm initial, final = 0.0833064 4.58505e-10 Force max component initial, final = 0.0734076 4.11731e-10 Final line search alpha, max atom move = 1 4.11731e-10 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096546 | 0.096546 | 0.096546 | 0.0 | 5.26 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.03 Other | | 0.2056 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176611 -11.908291 -11.908291 -47.807808 -9.216818 1.2059739 -135.41258 -11.908291 0 1176700 -11.908542 -11.908542 -0.038287719 3.1117322 -4.5334705 1.3068751 -11.908542 0 1176800 -11.908542 -11.908542 -0.02024401 -0.51189647 0.56882679 -0.11766235 -11.908542 0 1176900 -11.908542 -11.908542 0.026525639 0.17486149 -0.070469083 -0.024815491 -11.908542 0 1177000 -11.908542 -11.908542 0.003997747 0.0069243404 0.0023088129 0.0027600877 -11.908542 0 1177100 -11.908542 -11.908542 0.0001271607 -7.07833e-05 0.00048674981 -3.4484398e-05 -11.908542 0 1177200 -11.908542 -11.908542 4.7943618e-05 0.00017350162 3.033057e-05 -6.000134e-05 -11.908542 0 1177300 -11.908542 -11.908542 -3.5585157e-07 -6.8747532e-07 2.4388482e-06 -2.8189276e-06 -11.908542 0 1177400 -11.908542 -11.908542 -2.3172113e-10 -2.1171121e-09 2.1338481e-09 -7.1189938e-10 -11.908542 0 1177478 -11.908542 -11.908542 -7.9010132e-10 -1.0837014e-09 -8.4678755e-10 -4.3981499e-10 -11.908542 0 Loop time of 2.19159 on 1 procs for 867 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 = -11.9082906109 -11.9085424141 -11.9085424141 Force two-norm initial, final = 0.0656922 7.64206e-13 Force max component initial, final = 0.0608322 4.86706e-13 Final line search alpha, max atom move = 1 4.86706e-13 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8453 | 1.8453 | 1.8453 | 0.0 | 84.20 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 1.00 Comm | 0.077982 | 0.077982 | 0.077982 | 0.0 | 3.56 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.04 Other | | 0.2453 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 Neighbor list builds = 8 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 : 1177478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177478 -11.903146 -11.903146 59.607423 -40.667466 47.451901 172.03784 -11.903146 0 1177500 -11.903467 -11.903467 -4.4267935 -3.8827266 -5.7129172 -3.6847367 -11.903467 0 1177600 -11.903496 -11.903496 0.695843 0.57104931 0.65908582 0.85739387 -11.903496 0 1177700 -11.903496 -11.903496 -0.057939226 -0.020636161 -0.039698051 -0.11348347 -11.903496 0 1177800 -11.903496 -11.903496 0.023243739 0.0019186633 0.001442077 0.066370477 -11.903496 0 1177900 -11.903496 -11.903496 -0.0061584153 -0.010187991 -0.00750592 -0.0007813348 -11.903496 0 1178000 -11.903496 -11.903496 0.00094655503 0.00092607486 0.0012244792 0.00068911102 -11.903496 0 1178020 -11.903496 -11.903496 -4.9349793e-05 -1.8451351e-05 5.7101362e-05 -0.00018669939 -11.903496 0 Loop time of 1.30125 on 1 procs for 542 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9031460982 -11.9034960836 -11.9034960836 Force two-norm initial, final = 0.0879021 8.86668e-08 Force max component initial, final = 0.0772647 8.38439e-08 Final line search alpha, max atom move = 1 8.38439e-08 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 2.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.04 Other | | 0.1418 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178020 -11.897941 -11.897941 61.417274 -35.856641 42.999631 177.10883 -11.897941 0 1178100 -11.89831 -11.89831 -0.81024567 -0.35573782 -0.82766556 -1.2473336 -11.89831 0 1178200 -11.898311 -11.898311 -0.070940037 -0.11096415 -0.076080015 -0.025775946 -11.898311 0 1178300 -11.898311 -11.898311 -0.0014903018 -0.00023437313 -0.0024491292 -0.001787403 -11.898311 0 1178400 -11.898311 -11.898311 -0.00071667682 -0.00092513509 -0.0013510368 0.0001261414 -11.898311 0 1178500 -11.898311 -11.898311 -2.0926181e-05 -2.1993431e-05 -1.1724129e-05 -2.9060984e-05 -11.898311 0 1178600 -11.898311 -11.898311 -7.9244463e-08 7.3335655e-08 1.04854e-07 -4.1592305e-07 -11.898311 0 1178700 -11.898311 -11.898311 -1.8314463e-09 2.3598544e-08 -8.1704994e-09 -2.0922384e-08 -11.898311 0 1178722 -11.898311 -11.898311 1.1902447e-09 4.0151068e-09 -7.7362575e-10 3.2925309e-10 -11.898311 0 Loop time of 2.09709 on 1 procs for 702 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 = -11.8979414647 -11.8983111278 -11.8983111278 Force two-norm initial, final = 0.0894185 3.74338e-12 Force max component initial, final = 0.0795659 1.80459e-12 Final line search alpha, max atom move = 1 1.80459e-12 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8049 | 1.8049 | 1.8049 | 0.0 | 86.07 Neigh | 0.0019832 | 0.0019832 | 0.0019832 | 0.0 | 0.09 Comm | 0.062069 | 0.062069 | 0.062069 | 0.0 | 2.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.04 Other | | 0.2272 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 2 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 : 1178722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178722 -11.893221 -11.893221 55.856132 -31.057539 35.911588 162.71435 -11.893221 0 1178800 -11.893534 -11.893534 1.3114757 -1.3698228 2.0096905 3.2945595 -11.893534 0 1178900 -11.893535 -11.893535 0.016634134 0.024020419 0.051412706 -0.025530723 -11.893535 0 1179000 -11.893535 -11.893535 0.003939505 0.017956236 -0.01047213 0.004334409 -11.893535 0 1179077 -11.893535 -11.893535 -1.1302873e-06 -7.3487786e-07 4.5196643e-06 -7.1756482e-06 -11.893535 0 Loop time of 1.10253 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932207439 -11.8935347248 -11.8935347248 Force two-norm initial, final = 0.0817092 1.35053e-07 Force max component initial, final = 0.0731224 3.33953e-08 Final line search alpha, max atom move = 0.5 1.66976e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98495 | 0.98495 | 0.98495 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.04 Other | | 0.09557 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1179077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179077 -11.889247 -11.889247 47.993544 -25.360936 28.830036 140.51153 -11.889247 0 1179100 -11.889454 -11.889454 -1.7736885 -9.4834653 1.8219911 2.3404088 -11.889454 0 1179200 -11.889476 -11.889476 0.040678616 0.22799719 -0.064177619 -0.041783726 -11.889476 0 1179300 -11.889476 -11.889476 0.0034220391 -0.027342334 0.043350919 -0.0057424672 -11.889476 0 1179400 -11.889476 -11.889476 -0.00059975659 -0.013478428 -0.019017045 0.030696203 -11.889476 0 1179500 -11.889476 -11.889476 -0.0015876977 -0.00083712693 -0.00084816326 -0.003077803 -11.889476 0 1179600 -11.889476 -11.889476 -5.4896457e-05 -7.0564152e-05 -7.1271202e-05 -2.2854017e-05 -11.889476 0 1179700 -11.889476 -11.889476 -2.9475201e-07 -1.2947129e-06 -2.2245543e-06 2.6350112e-06 -11.889476 0 1179800 -11.889476 -11.889476 5.9955187e-07 4.6062353e-07 5.1954677e-07 8.1848532e-07 -11.889476 0 1179900 -11.889476 -11.889476 9.3923717e-08 4.7051033e-08 8.4921748e-08 1.4979837e-07 -11.889476 0 1179928 -11.889476 -11.889476 4.3763574e-09 -8.0183746e-09 -2.2967445e-09 2.3444191e-08 -11.889476 0 Loop time of 2.67627 on 1 procs for 851 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 = -11.8892470892 -11.8894762985 -11.8894762985 Force two-norm initial, final = 0.0701053 1.13778e-11 Force max component initial, final = 0.0631632 1.05384e-11 Final line search alpha, max atom move = 1 1.05384e-11 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2727 | 2.2727 | 2.2727 | 0.0 | 84.92 Neigh | 0.003526 | 0.003526 | 0.003526 | 0.0 | 0.13 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 4.39 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.2813 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 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 : 1179928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179928 -11.886162 -11.886162 38.605682 -18.372552 22.616324 111.57327 -11.886162 0 1180000 -11.886304 -11.886304 0.10384151 0.19406325 1.3100191 -1.1925579 -11.886304 0 1180100 -11.886304 -11.886304 0.037346766 -0.054497546 0.019607347 0.1469305 -11.886304 0 1180200 -11.886304 -11.886304 0.00057060598 -0.006837822 -0.0063439022 0.014893542 -11.886304 0 1180300 -11.886304 -11.886304 8.7870553e-06 9.7821849e-05 -0.00015261024 8.1149554e-05 -11.886304 0 1180398 -11.886304 -11.886304 -1.0761401e-05 -3.1967583e-05 2.0467093e-05 -2.0783712e-05 -11.886304 0 Loop time of 0.97111 on 1 procs for 470 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8861616592 -11.8863042556 -11.8863042556 Force two-norm initial, final = 0.0553962 2.03376e-08 Force max component initial, final = 0.0501677 1.43775e-08 Final line search alpha, max atom move = 1 1.43775e-08 Iterations, force evaluations = 470 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84412 | 0.84412 | 0.84412 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 2.82 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.05 Other | | 0.09903 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180398 -11.884026 -11.884026 26.098081 -13.788713 15.270049 76.812905 -11.884026 0 1180400 -11.884032 -11.884032 5.8074298 23.343361 12.349256 -18.270327 -11.884032 0 1180500 -11.884095 -11.884095 -0.26664516 0.24240673 -0.85704689 -0.18529532 -11.884095 0 1180600 -11.884095 -11.884095 -0.035258731 0.034363585 -0.0974211 -0.04271868 -11.884095 0 1180700 -11.884095 -11.884095 -0.011151187 -0.00055181271 -0.037907506 0.0050057571 -11.884095 0 1180753 -11.884095 -11.884095 -2.3191858e-05 2.5190501e-07 -3.0576384e-05 -3.9251094e-05 -11.884095 0 Loop time of 0.83629 on 1 procs for 355 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8840258692 -11.8840949204 -11.8840949204 Force two-norm initial, final = 0.038211 7.00938e-07 Force max component initial, final = 0.0345454 1.50301e-07 Final line search alpha, max atom move = 0.5 7.51503e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67792 | 0.67792 | 0.67792 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.05 Other | | 0.1364 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180753 -11.882865 -11.882865 14.564264 -6.6054989 8.0579365 42.240353 -11.882865 0 1180800 -11.882885 -11.882885 -0.83591345 -2.6441517 -0.80677112 0.9431825 -11.882885 0 1180900 -11.882886 -11.882886 -0.34747772 -0.14504523 0.059716773 -0.95710471 -11.882886 0 1181000 -11.882886 -11.882886 -0.10938863 -0.034791726 -0.35041364 0.057039471 -11.882886 0 1181100 -11.882886 -11.882886 -0.026425837 -0.078006592 0.027282506 -0.028553426 -11.882886 0 1181200 -11.882886 -11.882886 -0.032003655 -0.0003282087 -0.013537474 -0.082145281 -11.882886 0 1181300 -11.882886 -11.882886 0.0001821155 0.00011054888 7.1477375e-05 0.00036432024 -11.882886 0 1181400 -11.882886 -11.882886 -0.00011264332 1.0191763e-05 -1.4127331e-05 -0.00033399439 -11.882886 0 1181459 -11.882886 -11.882886 -2.5706553e-08 4.7086703e-07 -4.6883774e-07 -7.9148946e-08 -11.882886 0 Loop time of 2.16443 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8828650277 -11.8828860872 -11.8828860872 Force two-norm initial, final = 0.0209029 3.61156e-09 Force max component initial, final = 0.0189997 8.90894e-10 Final line search alpha, max atom move = 0.5 4.45447e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 4.84 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.03 Other | | 0.181 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181459 -11.882682 -11.882682 2.468879 -1.2041475 1.3837887 7.2269957 -11.882682 0 1181500 -11.882683 -11.882683 -0.11142797 0.043471519 -0.12852142 -0.24923402 -11.882683 0 1181600 -11.882683 -11.882683 0.0032818218 0.0055839128 0.0063228549 -0.0020613022 -11.882683 0 1181654 -11.882683 -11.882683 9.9070747e-07 0.00012881859 -0.00025105673 0.00012521026 -11.882683 0 Loop time of 0.626641 on 1 procs for 195 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 = -11.8826821987 -11.8826828401 -11.8826828401 Force two-norm initial, final = 0.00358933 1.44054e-07 Force max component initial, final = 0.00325097 1.12936e-07 Final line search alpha, max atom move = 1 1.12936e-07 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52334 | 0.52334 | 0.52334 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 1.90 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.04 Other | | 0.09113 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181654 -11.883478 -11.883478 -9.5796318 4.2337931 -5.2829853 -27.689703 -11.883478 0 1181700 -11.883487 -11.883487 -0.33192709 -0.23062757 -0.22931477 -0.53583892 -11.883487 0 1181800 -11.883487 -11.883487 0.082106512 0.12040848 0.092849301 0.033061751 -11.883487 0 1181900 -11.883487 -11.883487 0.025690256 0.01618924 0.040403177 0.020478349 -11.883487 0 1182000 -11.883487 -11.883487 0.0038238704 0.0032450629 0.0037799691 0.0044465792 -11.883487 0 1182024 -11.883487 -11.883487 -0.00083515614 -0.00054602736 -0.0005625843 -0.0013968568 -11.883487 0 Loop time of 1.18444 on 1 procs for 370 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8834781203 -11.8834870416 -11.8834870416 Force two-norm initial, final = 0.0136398 7.71791e-07 Force max component initial, final = 0.012456 6.28369e-07 Final line search alpha, max atom move = 1 6.28369e-07 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034964 | 0.034964 | 0.034964 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.03 Other | | 0.1056 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182024 -11.885251 -11.885251 -19.074656 11.622139 -10.521868 -58.324239 -11.885251 0 1182100 -11.885293 -11.885293 1.0934318 3.4597434 0.84990541 -1.0293533 -11.885293 0 1182200 -11.885294 -11.885294 -0.65344822 -0.86076932 0.23606309 -1.3356384 -11.885294 0 1182300 -11.885294 -11.885294 0.16497773 0.068265045 0.16649302 0.26017511 -11.885294 0 1182400 -11.885294 -11.885294 -0.04995806 -0.064649307 -0.044035779 -0.041189093 -11.885294 0 1182500 -11.885294 -11.885294 0.029015807 0.053909482 0.014439778 0.018698162 -11.885294 0 1182600 -11.885294 -11.885294 0.0012844941 -0.0010251059 0.0040978748 0.00078071335 -11.885294 0 1182700 -11.885294 -11.885294 -0.0026751057 -0.0038937835 -0.0014827585 -0.0026487751 -11.885294 0 1182730 -11.885294 -11.885294 -1.9709362e-06 6.2500893e-05 2.9044318e-05 -9.745802e-05 -11.885294 0 Loop time of 1.83524 on 1 procs for 706 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8852508006 -11.8852940757 -11.8852940757 Force two-norm initial, final = 0.0290549 2.849e-07 Force max component initial, final = 0.0262353 4.87009e-08 Final line search alpha, max atom move = 0.5 2.43505e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5994 | 1.5994 | 1.5994 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053956 | 0.053956 | 0.053956 | 0.0 | 2.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.04 Other | | 0.181 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182730 -11.887985 -11.887985 -30.938316 14.486617 -17.041746 -90.259819 -11.887985 0 1182800 -11.888086 -11.888086 -0.95588261 2.7090628 0.57356082 -6.1502714 -11.888086 0 1182900 -11.888088 -11.888088 -0.022444809 0.036615177 0.095083027 -0.19903263 -11.888088 0 1183000 -11.888088 -11.888088 -0.012461813 0.021422964 -0.016961605 -0.041846799 -11.888088 0 1183100 -11.888088 -11.888088 -6.2862422e-05 0.0018603608 -0.0036512229 0.0016022748 -11.888088 0 1183200 -11.888088 -11.888088 4.4984068e-05 4.9730202e-05 4.8743259e-05 3.6478744e-05 -11.888088 0 1183300 -11.888088 -11.888088 -2.6206105e-08 -8.3429294e-09 1.2077215e-07 -1.9104753e-07 -11.888088 0 1183400 -11.888088 -11.888088 -1.1309772e-09 -1.1036888e-09 -1.5356971e-09 -7.5354564e-10 -11.888088 0 1183419 -11.888088 -11.888088 2.3716022e-10 2.0205572e-10 1.98914e-10 3.1051093e-10 -11.888088 0 Loop time of 1.65024 on 1 procs for 689 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8879848669 -11.8880881195 -11.8880881195 Force two-norm initial, final = 0.0446847 2.52516e-13 Force max component initial, final = 0.0405959 1.3966e-13 Final line search alpha, max atom move = 1 1.3966e-13 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053121 | 0.053121 | 0.053121 | 0.0 | 3.22 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.155 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183419 -11.891624 -11.891624 -39.60811 20.341117 -23.460162 -115.70528 -11.891624 0 1183500 -11.891802 -11.891802 2.3250968 1.8731481 1.7958091 3.3063332 -11.891802 0 1183600 -11.891803 -11.891803 -0.18675203 0.12748596 -0.6622003 -0.025541758 -11.891803 0 1183700 -11.891803 -11.891803 -0.14397825 0.05838296 -0.20601455 -0.28430314 -11.891803 0 1183800 -11.891803 -11.891803 -0.062300838 -0.067473653 -0.05464311 -0.064785752 -11.891803 0 1183861 -11.891803 -11.891803 -0.0073590054 -0.010338287 -0.0041678644 -0.0075708644 -11.891803 0 Loop time of 0.805 on 1 procs for 442 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8916237793 -11.8918031371 -11.8918031371 Force two-norm initial, final = 0.0576848 6.58826e-06 Force max component initial, final = 0.0520309 4.64761e-06 Final line search alpha, max atom move = 1 4.64761e-06 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68659 | 0.68659 | 0.68659 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 3.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Other | | 0.09159 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 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 : 1183861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183861 -11.896058 -11.896058 -47.702028 24.802889 -29.548657 -138.36032 -11.896058 0 1183900 -11.896306 -11.896306 -7.5910588 0.80551307 -14.79018 -8.7885091 -11.896306 0 1184000 -11.896318 -11.896318 0.61874019 -0.12710791 0.38643493 1.5968935 -11.896318 0 1184100 -11.896319 -11.896319 -0.097642777 -0.085884758 0.22858463 -0.43562821 -11.896319 0 1184200 -11.896319 -11.896319 0.019099983 -0.083988972 -0.019280358 0.16056928 -11.896319 0 1184300 -11.896319 -11.896319 0.0084444429 0.0018708879 0.016802378 0.0066600629 -11.896319 0 1184400 -11.896319 -11.896319 0.00038789974 0.0035996325 -0.0014481166 -0.00098781665 -11.896319 0 1184500 -11.896319 -11.896319 -0.0021800299 -0.0036192259 -0.00053337611 -0.0023874878 -11.896319 0 1184600 -11.896319 -11.896319 -2.0733744e-05 3.3127582e-05 7.980796e-06 -0.00010330961 -11.896319 0 1184665 -11.896319 -11.896319 -5.9227126e-06 1.8885172e-06 -2.1705438e-05 2.0487824e-06 -11.896319 0 Loop time of 1.76816 on 1 procs for 804 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8960582128 -11.8963186187 -11.8963186187 Force two-norm initial, final = 0.06916 9.88046e-09 Force max component initial, final = 0.0622037 9.75595e-09 Final line search alpha, max atom move = 1 9.75595e-09 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089902 | 0.089902 | 0.089902 | 0.0 | 5.08 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.2079 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184665 -11.901076 -11.901076 -54.137183 29.079486 -35.529753 -155.96128 -11.901076 0 1184700 -11.901387 -11.901387 -19.025896 -1.1639521 -26.363509 -29.550227 -11.901387 0 1184800 -11.901402 -11.901402 -0.81868327 -0.67693363 -0.82744578 -0.95167041 -11.901402 0 1184900 -11.901402 -11.901402 -0.014641775 -0.089562621 -0.040204463 0.085841757 -11.901402 0 1185000 -11.901402 -11.901402 -0.0029055109 -0.0043595305 -0.0014322972 -0.0029247049 -11.901402 0 1185100 -11.901402 -11.901402 0.00087635742 0.00032431965 0.0015924526 0.0007123 -11.901402 0 1185200 -11.901402 -11.901402 2.5845556e-05 2.6275596e-05 2.5648184e-05 2.5612888e-05 -11.901402 0 1185300 -11.901402 -11.901402 1.2121046e-06 3.8253713e-06 -9.3853e-07 7.4947235e-07 -11.901402 0 1185400 -11.901402 -11.901402 -7.5214698e-09 2.555149e-07 -4.1676723e-07 1.3868792e-07 -11.901402 0 1185500 -11.901402 -11.901402 -6.6001964e-10 -7.7942112e-08 1.3545868e-08 6.2416185e-08 -11.901402 0 1185537 -11.901402 -11.901402 8.215213e-09 1.1828895e-08 8.2881736e-09 4.5285702e-09 -11.901402 0 Loop time of 1.63682 on 1 procs for 872 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 = -11.9010763473 -11.9014024827 -11.9014024827 Force two-norm initial, final = 0.0781061 9.28144e-12 Force max component initial, final = 0.0700966 5.31422e-12 Final line search alpha, max atom move = 1 5.31422e-12 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 84.31 Neigh | 0.003118 | 0.003118 | 0.003118 | 0.0 | 0.19 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 3.38 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.06 Other | | 0.1971 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 2 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 : 1185537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185537 -11.906274 -11.906274 -53.918855 34.930394 -39.934184 -156.75278 -11.906274 0 1185600 -11.906602 -11.906602 -0.91208945 -2.6219751 -2.0447607 1.9304675 -11.906602 0 1185700 -11.906611 -11.906611 0.67323949 0.2996426 1.2224769 0.49759893 -11.906611 0 1185800 -11.906612 -11.906612 -0.17418326 -0.24307448 -0.07101871 -0.20845658 -11.906612 0 1185900 -11.906612 -11.906612 0.017460973 0.023866409 0.01181227 0.01670424 -11.906612 0 1185974 -11.906612 -11.906612 -5.369781e-05 8.3249841e-05 -0.00035314024 0.00010879697 -11.906612 0 Loop time of 0.739692 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9062737519 -11.9066116648 -11.9066116648 Force two-norm initial, final = 0.079494 4.80393e-07 Force max component initial, final = 0.0704303 1.58635e-07 Final line search alpha, max atom move = 0.5 7.93176e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6233 | 0.6233 | 0.6233 | 0.0 | 84.27 Neigh | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.36 Comm | 0.028297 | 0.028297 | 0.028297 | 0.0 | 3.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.08482 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 2 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 : 1185974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185974 -11.910967 -11.910967 -48.631314 38.230734 -43.299803 -140.82487 -11.910967 0 1186000 -11.911212 -11.911212 -8.616889 -20.262545 6.151458 -11.73958 -11.911212 0 1186100 -11.911237 -11.911237 0.87611954 -0.3867919 0.098988161 2.9161624 -11.911237 0 1186200 -11.911237 -11.911237 0.24954258 0.72989301 0.42775247 -0.40901774 -11.911237 0 1186300 -11.911237 -11.911237 -0.019186512 -0.0796267 0.048546652 -0.026479487 -11.911237 0 1186400 -11.911237 -11.911237 0.001441199 0.00075235149 -4.3489894e-05 0.0036147354 -11.911237 0 1186500 -11.911237 -11.911237 5.9990932e-06 -6.4438409e-05 -0.00030179975 0.00038423543 -11.911237 0 1186600 -11.911237 -11.911237 -1.0753154e-06 -2.1038227e-06 -2.0342774e-06 9.1215384e-07 -11.911237 0 1186695 -11.911237 -11.911237 2.0254017e-09 4.9382269e-09 2.7845355e-08 -2.6707377e-08 -11.911237 0 Loop time of 1.71789 on 1 procs for 721 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9109672477 -11.911237491 -11.911237491 Force two-norm initial, final = 0.0728445 6.26881e-11 Force max component initial, final = 0.0632545 1.42846e-11 Final line search alpha, max atom move = 0.5 7.14231e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047138 | 0.047138 | 0.047138 | 0.0 | 2.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.05 Other | | 0.2416 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 1186695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186695 -11.914182 -11.914182 -31.93854 41.207767 -43.49805 -93.525338 -11.914182 0 1186700 -11.914264 -11.914264 -29.608981 -5.1996817 -45.916299 -37.710963 -11.914264 0 1186800 -11.914305 -11.914305 -0.16841796 0.028683883 -0.099375266 -0.43456249 -11.914305 0 1186900 -11.914305 -11.914305 0.0015870121 0.00012784394 0.0025067211 0.0021264714 -11.914305 0 1187000 -11.914305 -11.914305 -0.00023410491 -7.0812902e-05 -0.00033814332 -0.0002933585 -11.914305 0 1187051 -11.914305 -11.914305 -6.7733864e-08 -3.7247053e-07 -1.3065209e-07 2.9992103e-07 -11.914305 0 Loop time of 1.14196 on 1 procs for 356 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9141819314 -11.9143051485 -11.9143051485 Force two-norm initial, final = 0.0527184 1.76855e-08 Force max component initial, final = 0.0419978 3.92459e-09 Final line search alpha, max atom move = 0.5 1.96229e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97546 | 0.97546 | 0.97546 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 3.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.04 Other | | 0.1237 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187051 -11.914792 -11.914792 -4.6363861 42.547007 -39.375586 -17.080579 -11.914792 0 1187100 -11.914799 -11.914799 0.076143517 0.064695637 0.052604062 0.11113085 -11.914799 0 1187200 -11.914799 -11.914799 0.0080649998 0.013071143 0.0014059857 0.009717871 -11.914799 0 1187233 -11.914799 -11.914799 -9.2380012e-05 1.7994158e-06 0.00063696406 -0.00091590351 -11.914799 0 Loop time of 0.629066 on 1 procs for 182 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 = -11.9147924563 -11.9147993022 -11.9147993022 Force two-norm initial, final = 0.0273156 5.4609e-07 Force max component initial, final = 0.0191026 4.11227e-07 Final line search alpha, max atom move = 1 4.11227e-07 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54709 | 0.54709 | 0.54709 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 5.02 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Other | | 0.0501 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1187233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187233 -11.912057 -11.912057 30.502032 39.667395 -31.147511 82.986212 -11.912057 0 1187300 -11.912143 -11.912143 3.1345089 7.2992819 3.4016545 -1.2974098 -11.912143 0 1187400 -11.912145 -11.912145 -0.08195918 -0.47562424 0.24908245 -0.019335744 -11.912145 0 1187500 -11.912146 -11.912146 -0.037892104 -0.16077252 0.18576156 -0.13866535 -11.912146 0 1187600 -11.912146 -11.912146 -0.0019466706 -0.0027138582 -0.0029292303 -0.00019692334 -11.912146 0 1187700 -11.912146 -11.912146 -2.7093448e-05 -0.00026587615 -0.00023358529 0.0004181811 -11.912146 0 1187800 -11.912146 -11.912146 -1.1780419e-05 -0.00018313898 -0.00026872065 0.00041651837 -11.912146 0 1187896 -11.912146 -11.912146 0.00033289252 0.00034290631 0.00037156627 0.00028420497 -11.912146 0 Loop time of 2.26259 on 1 procs for 663 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 = -11.9120573964 -11.9121455317 -11.9121455317 Force two-norm initial, final = 0.0461832 3.0149e-07 Force max component initial, final = 0.0372579 1.66864e-07 Final line search alpha, max atom move = 1 1.66864e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059427 | 0.059427 | 0.059427 | 0.0 | 2.63 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.03 Other | | 0.2642 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1187896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187896 -11.90618 -11.90618 65.792563 32.769842 -21.084868 185.69271 -11.90618 0 1187900 -11.906382 -11.906382 -189.71159 -258.54486 -273.91374 -36.676177 -11.906382 0 1188000 -11.906589 -11.906589 -2.4268644 -3.5324813 -0.065419966 -3.6826919 -11.906589 0 1188100 -11.906589 -11.906589 -0.024945434 -0.0078417372 -0.018458046 -0.048536519 -11.906589 0 1188200 -11.906589 -11.906589 -0.0011459728 -0.0012868615 -0.0013271525 -0.00082390423 -11.906589 0 1188268 -11.906589 -11.906589 -0.00050936451 0.00077055234 -0.0013719956 -0.00092665022 -11.906589 0 Loop time of 0.899759 on 1 procs for 372 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 = -11.9061798839 -11.9065893797 -11.9065893797 Force two-norm initial, final = 0.0916713 8.36282e-07 Force max component initial, final = 0.083382 6.16301e-07 Final line search alpha, max atom move = 1 6.16301e-07 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81295 | 0.81295 | 0.81295 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022433 | 0.022433 | 0.022433 | 0.0 | 2.49 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.05 Other | | 0.06383 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 1188268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188268 -11.898269 -11.898269 91.217637 21.056475 -11.33575 263.93219 -11.898269 0 1188300 -11.899024 -11.899024 18.690431 15.781685 18.227816 22.061794 -11.899024 0 1188400 -11.899057 -11.899057 -0.76010854 0.060218837 -1.966994 -0.37355046 -11.899057 0 1188500 -11.899058 -11.899058 -0.42145363 0.13345862 -1.2447737 -0.15304578 -11.899058 0 1188600 -11.899058 -11.899058 -0.15540923 0.027069745 -0.40523581 -0.088061636 -11.899058 0 1188700 -11.899058 -11.899058 -0.069017434 -0.027132654 -0.12755774 -0.052361905 -11.899058 0 1188800 -11.899058 -11.899058 0.040662818 0.006549467 0.019536428 0.09590256 -11.899058 0 1188900 -11.899058 -11.899058 0.0033614319 0.0037293668 0.015794739 -0.00943981 -11.899058 0 1189000 -11.899058 -11.899058 3.928286e-05 0.00024015197 0.00029236259 -0.00041466598 -11.899058 0 1189100 -11.899058 -11.899058 -3.2959103e-06 -2.5213301e-05 -3.3577303e-05 4.8902873e-05 -11.899058 0 1189200 -11.899058 -11.899058 -2.9510712e-08 4.7213594e-10 -3.1094389e-09 -8.5894832e-08 -11.899058 0 1189212 -11.899058 -11.899058 1.2887786e-08 -8.1950056e-09 -8.4390163e-10 4.7702264e-08 -11.899058 0 Loop time of 2.11606 on 1 procs for 944 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8982689244 -11.8990583494 -11.8990583494 Force two-norm initial, final = 0.128285 4.03231e-11 Force max component initial, final = 0.118552 2.14247e-11 Final line search alpha, max atom move = 1 2.14247e-11 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7462 | 1.7462 | 1.7462 | 0.0 | 82.52 Neigh | 0.0057845 | 0.0057845 | 0.0057845 | 0.0 | 0.27 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 6.29 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.05 Other | | 0.2297 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 4 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 : 1189212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189212 -11.889615 -11.889615 103.93352 7.6841053 -2.7925596 306.90902 -11.889615 0 1189300 -11.890638 -11.890638 0.80098153 0.71304893 0.87358705 0.8163086 -11.890638 0 1189400 -11.890639 -11.890639 -0.06984107 0.43109438 -0.21747545 -0.42314214 -11.890639 0 1189500 -11.890639 -11.890639 -0.015308188 -0.016220981 -0.00049177874 -0.029211805 -11.890639 0 1189600 -11.890639 -11.890639 0.014281103 0.011346754 0.044084811 -0.012588257 -11.890639 0 1189700 -11.890639 -11.890639 -0.00013160242 -0.00015673651 -6.5818446e-06 -0.0002314889 -11.890639 0 1189800 -11.890639 -11.890639 -6.3133087e-05 -0.00011643098 -4.7398937e-05 -2.5569348e-05 -11.890639 0 1189900 -11.890639 -11.890639 2.9758635e-07 -2.2657656e-07 1.669532e-07 9.5238241e-07 -11.890639 0 1190000 -11.890639 -11.890639 4.750656e-09 1.3058736e-08 -6.1366725e-09 7.329905e-09 -11.890639 0 1190007 -11.890639 -11.890639 -5.5673436e-09 5.314584e-08 -8.6285962e-08 1.6438092e-08 -11.890639 0 Loop time of 1.93733 on 1 procs for 795 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.889615366 -11.8906392545 -11.8906392545 Force two-norm initial, final = 0.148523 4.67953e-11 Force max component initial, final = 0.137918 3.87937e-11 Final line search alpha, max atom move = 1 3.87937e-11 Iterations, force evaluations = 795 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5972 | 1.5972 | 1.5972 | 0.0 | 82.44 Neigh | 0.009901 | 0.009901 | 0.009901 | 0.0 | 0.51 Comm | 0.058817 | 0.058817 | 0.058817 | 0.0 | 3.04 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.2704 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 1190007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190007 -11.881146 -11.881146 106.1022 -2.2214246 2.2249184 318.3031 -11.881146 0 1190100 -11.882212 -11.882212 0.23737339 1.690512 -1.0976231 0.11923124 -11.882212 0 1190200 -11.882214 -11.882214 0.51333748 0.48786753 1.2827275 -0.23058253 -11.882214 0 1190300 -11.882214 -11.882214 0.14422545 0.12036154 0.2753598 0.036955004 -11.882214 0 1190400 -11.882214 -11.882214 0.052796117 0.045527378 0.05259725 0.060263723 -11.882214 0 1190500 -11.882214 -11.882214 0.022505687 0.017211682 0.020432893 0.029872486 -11.882214 0 1190600 -11.882214 -11.882214 0.0053132793 0.0068143866 0.0068248169 0.0023006345 -11.882214 0 1190700 -11.882214 -11.882214 0.0015051915 0.0017656028 0.0018349101 0.00091506166 -11.882214 0 1190721 -11.882214 -11.882214 -1.7533666e-05 -1.5295591e-05 -3.1386944e-06 -3.4166711e-05 -11.882214 0 Loop time of 1.76989 on 1 procs for 714 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8811459447 -11.8822137395 -11.8822137395 Force two-norm initial, final = 0.153722 2.8543e-07 Force max component initial, final = 0.143113 5.36396e-08 Final line search alpha, max atom move = 0.5 2.68198e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 80.59 Neigh | 0.027724 | 0.027724 | 0.027724 | 0.0 | 1.57 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 5.76 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.01109 | 0.01109 | 0.01109 | 0.0 | 0.63 Other | | 0.2027 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 Neighbor list builds = 10 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 : 1190721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190721 -11.873347 -11.873347 100.47603 -8.5265021 4.0582924 305.8963 -11.873347 0 1190800 -11.874315 -11.874315 1.5165698 4.3817777 3.014863 -2.8469312 -11.874315 0 1190900 -11.874318 -11.874318 -0.33789197 -0.52455819 -0.56436861 0.075250893 -11.874318 0 1191000 -11.874318 -11.874318 -0.043033546 -0.027427766 -0.055788706 -0.045884166 -11.874318 0 1191100 -11.874318 -11.874318 0.00055924438 0.00085242194 0.0012415857 -0.00041627451 -11.874318 0 1191177 -11.874318 -11.874318 -0.00021908394 -0.00013599081 -0.00014512485 -0.00037613615 -11.874318 0 Loop time of 0.925441 on 1 procs for 456 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 = -11.8733468437 -11.8743180093 -11.8743180093 Force two-norm initial, final = 0.147554 2.05632e-07 Force max component initial, final = 0.13761 1.692e-07 Final line search alpha, max atom move = 1 1.692e-07 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76793 | 0.76793 | 0.76793 | 0.0 | 82.98 Neigh | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 0.87 Comm | 0.056828 | 0.056828 | 0.056828 | 0.0 | 6.14 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.09201 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 6 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 : 1191177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191177 -11.866445 -11.866445 91.830702 -12.416675 5.7023782 282.2064 -11.866445 0 1191200 -11.867175 -11.867175 15.371985 12.155305 8.3474801 25.613169 -11.867175 0 1191300 -11.867256 -11.867256 0.032756995 0.12021966 1.3041629 -1.3261116 -11.867256 0 1191400 -11.867257 -11.867257 -0.032437325 0.040900633 -0.010115209 -0.1280974 -11.867257 0 1191500 -11.867257 -11.867257 -0.00351766 -0.0026452887 -0.0084492977 0.00054160652 -11.867257 0 1191532 -11.867257 -11.867257 2.5158035e-06 8.9463987e-05 -4.5681139e-05 -3.6235438e-05 -11.867257 0 Loop time of 0.721752 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.866444792 -11.8672566555 -11.8672566555 Force two-norm initial, final = 0.135852 2.78306e-07 Force max component initial, final = 0.127021 5.5872e-08 Final line search alpha, max atom move = 0.5 2.7936e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 86.68 Neigh | 0.005089 | 0.005089 | 0.005089 | 0.0 | 0.71 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 3.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.06758 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 4 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 : 1191532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191532 -11.860538 -11.860538 78.541427 -14.663524 5.956664 244.33114 -11.860538 0 1191600 -11.861151 -11.861151 2.4325369 4.6228655 3.3111898 -0.63644468 -11.861151 0 1191700 -11.861157 -11.861157 0.19959284 0.42712818 0.030481851 0.1411685 -11.861157 0 1191800 -11.861157 -11.861157 0.028801136 0.027079261 0.044602736 0.014721409 -11.861157 0 1191900 -11.861157 -11.861157 -0.0012980652 0.00062463693 0.00037831919 -0.0048971516 -11.861157 0 1192000 -11.861157 -11.861157 -0.0014276913 -0.0012732086 0.0006558722 -0.0036657376 -11.861157 0 1192100 -11.861157 -11.861157 -0.002155079 -0.0013887165 -0.0025032982 -0.0025732223 -11.861157 0 1192200 -11.861157 -11.861157 -0.00059201255 -0.0012337466 -0.00058485493 4.2563929e-05 -11.861157 0 1192238 -11.861157 -11.861157 -1.0855701e-07 -6.5725457e-05 4.7298153e-05 1.8101633e-05 -11.861157 0 Loop time of 1.78372 on 1 procs for 706 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8605377615 -11.8611571365 -11.8611571365 Force two-norm initial, final = 0.117739 1.17493e-07 Force max component initial, final = 0.110031 2.96137e-08 Final line search alpha, max atom move = 0.5 1.48069e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 80.99 Neigh | 0.0025799 | 0.0025799 | 0.0025799 | 0.0 | 0.14 Comm | 0.076431 | 0.076431 | 0.076431 | 0.0 | 4.28 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.04 Other | | 0.2591 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 2 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 : 1192238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192238 -11.855594 -11.855594 65.651924 -14.911189 5.0075133 206.85945 -11.855594 0 1192300 -11.856037 -11.856037 -6.0740395 -11.88592 -7.9245862 1.5883873 -11.856037 0 1192400 -11.856041 -11.856041 0.015225462 -0.071656951 -0.0076523177 0.12498565 -11.856041 0 1192500 -11.856041 -11.856041 0.0038396658 0.0028830803 0.0038711355 0.0047647816 -11.856041 0 1192600 -11.856041 -11.856041 -1.5342165e-05 -3.3810461e-05 -0.00037985841 0.00036764237 -11.856041 0 1192636 -11.856041 -11.856041 -0.0034620002 -0.0026872399 -0.0026121155 -0.0050866453 -11.856041 0 Loop time of 0.736759 on 1 procs for 398 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 = -11.8555941288 -11.8560413133 -11.8560413133 Force two-norm initial, final = 0.0996561 2.8551e-06 Force max component initial, final = 0.0931982 2.29172e-06 Final line search alpha, max atom move = 1 2.29172e-06 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60707 | 0.60707 | 0.60707 | 0.0 | 82.40 Neigh | 0.0083272 | 0.0083272 | 0.0083272 | 0.0 | 1.13 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 5.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.08213 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 6 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 : 1192636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192636 -11.851591 -11.851591 52.015 -14.946045 3.6055792 167.38547 -11.851591 0 1192700 -11.851883 -11.851883 6.2793468 8.9389155 1.5664474 8.3326775 -11.851883 0 1192800 -11.851889 -11.851889 1.1380348 1.0579378 0.20989161 2.1462751 -11.851889 0 1192900 -11.85189 -11.85189 0.2684216 0.74009025 0.46266513 -0.39749058 -11.85189 0 1193000 -11.85189 -11.85189 0.00033803062 -0.009805587 -0.007487116 0.018306795 -11.85189 0 1193100 -11.85189 -11.85189 0.0076506084 0.012780325 0.0015145832 0.0086569166 -11.85189 0 1193200 -11.85189 -11.85189 0.0018362979 -0.0039802941 0.0063226723 0.0031665154 -11.85189 0 1193300 -11.85189 -11.85189 0.00194753 0.0034102844 -0.00044857501 0.0028808807 -11.85189 0 1193400 -11.85189 -11.85189 -0.0073896734 -0.0054509731 -0.011573946 -0.0051441015 -11.85189 0 1193500 -11.85189 -11.85189 -0.00027419247 0.0005261632 -0.001465334 0.00011659344 -11.85189 0 1193600 -11.85189 -11.85189 -0.00024799574 -1.7786369e-06 -0.00068177675 -6.0431837e-05 -11.85189 0 1193634 -11.85189 -11.85189 -0.00011467247 -7.8027318e-05 -9.7917062e-05 -0.00016807302 -11.85189 0 Loop time of 2.11312 on 1 procs for 998 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8515914442 -11.8518899451 -11.8518899451 Force two-norm initial, final = 0.0807302 9.74203e-08 Force max component initial, final = 0.0754434 7.57531e-08 Final line search alpha, max atom move = 1 7.57531e-08 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7414 | 1.7414 | 1.7414 | 0.0 | 82.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089633 | 0.089633 | 0.089633 | 0.0 | 4.24 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.05 Other | | 0.2807 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1193634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193634 -11.848492 -11.848492 40.296264 -12.561715 3.2116369 130.23887 -11.848492 0 1193700 -11.848672 -11.848672 -0.34459154 -3.163599 -0.12053584 2.2503603 -11.848672 0 1193800 -11.848674 -11.848674 -0.33877494 0.34482503 -0.54350125 -0.8176486 -11.848674 0 1193900 -11.848674 -11.848674 0.098859929 -0.067984264 0.12219217 0.24237188 -11.848674 0 1194000 -11.848674 -11.848674 -0.088337402 -0.21802503 -0.057864715 0.010877543 -11.848674 0 1194100 -11.848674 -11.848674 0.0012593276 -0.00064978074 0.00014089316 0.0042868702 -11.848674 0 1194200 -11.848674 -11.848674 0.0023679295 0.0023197024 0.0030973288 0.0016867574 -11.848674 0 1194300 -11.848674 -11.848674 6.4645364e-06 6.4569286e-05 2.1603872e-05 -6.6779549e-05 -11.848674 0 1194345 -11.848674 -11.848674 -6.318875e-08 -8.8653635e-08 8.9059684e-08 -1.899723e-07 -11.848674 0 Loop time of 2.15183 on 1 procs for 711 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8484916594 -11.8486740516 -11.8486740516 Force two-norm initial, final = 0.0628005 3.72223e-09 Force max component initial, final = 0.0587199 7.12863e-10 Final line search alpha, max atom move = 0.5 3.56432e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.827 | 1.827 | 1.827 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071498 | 0.071498 | 0.071498 | 0.0 | 3.32 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.2524 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194345 -11.846264 -11.846264 29.711629 -7.9910225 2.9869329 94.138978 -11.846264 0 1194400 -11.846358 -11.846358 0.022928167 -0.046990501 0.53457997 -0.41880496 -11.846358 0 1194500 -11.84636 -11.84636 -0.29750081 -0.54534421 -0.37722748 0.030069249 -11.84636 0 1194600 -11.84636 -11.84636 -0.0017676487 0.00046688028 0.0045809218 -0.010350748 -11.84636 0 1194700 -11.84636 -11.84636 2.5818205e-06 -2.853413e-05 2.0541447e-05 1.5738144e-05 -11.84636 0 Loop time of 0.969466 on 1 procs for 355 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.84626351 -11.846359693 -11.846359693 Force two-norm initial, final = 0.0453166 5.57737e-07 Force max component initial, final = 0.0424547 1.28092e-07 Final line search alpha, max atom move = 0.5 6.40462e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80612 | 0.80612 | 0.80612 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 4.77 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.1166 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1194700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194700 -11.844874 -11.844874 17.923679 -6.1341524 1.5481864 58.357004 -11.844874 0 1194800 -11.844912 -11.844912 -0.30832279 -0.42579046 -0.036285856 -0.46289205 -11.844912 0 1194900 -11.844912 -11.844912 -0.0016089985 -0.01000396 -0.0026368485 0.0078138132 -11.844912 0 1195000 -11.844912 -11.844912 -1.1979007e-05 -3.7388461e-05 3.6652227e-06 -2.2137829e-06 -11.844912 0 1195055 -11.844912 -11.844912 -2.969248e-09 4.3061624e-07 -6.9505803e-07 2.5553404e-07 -11.844912 0 Loop time of 1.05505 on 1 procs for 355 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8448741986 -11.8449117435 -11.8449117435 Force two-norm initial, final = 0.0281255 1.09463e-09 Force max component initial, final = 0.0263229 3.13551e-10 Final line search alpha, max atom move = 0.5 1.56775e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87283 | 0.87283 | 0.87283 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035895 | 0.035895 | 0.035895 | 0.0 | 3.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.04 Other | | 0.1458 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 1195055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195055 -11.84431 -11.84431 7.8208847 -1.3477204 0.65284776 24.157527 -11.84431 0 1195100 -11.844317 -11.844317 -2.3659286 -1.6760163 -2.4286142 -2.9931552 -11.844317 0 1195200 -11.844317 -11.844317 -0.06202991 -0.12660194 -0.10210249 0.042614702 -11.844317 0 1195300 -11.844317 -11.844317 0.017354602 -0.010537747 -0.00012290326 0.062724456 -11.844317 0 1195400 -11.844317 -11.844317 0.013046329 0.017220499 0.011153456 0.010765033 -11.844317 0 1195500 -11.844317 -11.844317 -0.0057165416 -0.0076085345 -0.0059016497 -0.0036394406 -11.844317 0 1195600 -11.844317 -11.844317 -0.00026465285 -0.00032035218 -0.0002473699 -0.00022623647 -11.844317 0 1195700 -11.844317 -11.844317 -1.730227e-05 -1.0927921e-05 -2.5815995e-05 -1.5162893e-05 -11.844317 0 1195747 -11.844317 -11.844317 1.5396848e-07 1.136214e-06 1.1258875e-06 -1.800196e-06 -11.844317 0 Loop time of 1.92123 on 1 procs for 692 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8443103204 -11.8443167922 -11.8443167922 Force two-norm initial, final = 0.0115885 1.30148e-09 Force max component initial, final = 0.0108979 8.12107e-10 Final line search alpha, max atom move = 1 8.12107e-10 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5867 | 1.5867 | 1.5867 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082336 | 0.082336 | 0.082336 | 0.0 | 4.29 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.2511 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 1195747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195747 -11.844566 -11.844566 -2.5904087 1.8589022 -0.22344233 -9.4066859 -11.844566 0 1195800 -11.844567 -11.844567 0.022197812 0.03841653 0.017381543 0.010795364 -11.844567 0 1195900 -11.844567 -11.844567 0.0068146263 -0.019089039 0.015610475 0.023922443 -11.844567 0 1196000 -11.844567 -11.844567 1.8308649e-05 3.4065177e-05 7.38967e-06 1.34711e-05 -11.844567 0 1196100 -11.844567 -11.844567 9.1041102e-09 -1.1092009e-07 -3.4377813e-07 4.8201055e-07 -11.844567 0 1196102 -11.844567 -11.844567 1.2006544e-09 2.1259142e-09 5.8570163e-09 -4.3809672e-09 -11.844567 0 Loop time of 1.00115 on 1 procs for 355 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8445663305 -11.8445673636 -11.8445673636 Force two-norm initial, final = 0.00459639 3.67425e-11 Force max component initial, final = 0.00424377 8.12408e-12 Final line search alpha, max atom move = 0.5 4.06204e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85029 | 0.85029 | 0.85029 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 2.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.04 Other | | 0.1274 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 1196102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196102 -11.84564 -11.84564 -12.729261 3.7544653 0.091140092 -42.033388 -11.84564 0 1196200 -11.845661 -11.845661 -1.7222684 -1.6739045 -0.6475836 -2.8453171 -11.845661 0 1196300 -11.845661 -11.845661 -0.081693839 -0.014686786 -0.23825634 0.0078616084 -11.845661 0 1196400 -11.845661 -11.845661 0.033200548 -0.025278066 0.051939414 0.072940295 -11.845661 0 1196500 -11.845661 -11.845661 0.014594712 -0.023531522 0.036088438 0.031227221 -11.845661 0 1196600 -11.845661 -11.845661 0.00018994231 0.00035588587 1.0691462e-05 0.00020324959 -11.845661 0 1196700 -11.845661 -11.845661 2.1009758e-06 -3.0715379e-05 3.9647896e-05 -2.6295899e-06 -11.845661 0 1196800 -11.845661 -11.845661 -3.5534368e-08 8.8689671e-08 -1.30979e-07 -6.4313773e-08 -11.845661 0 1196807 -11.845661 -11.845661 -5.9994377e-10 -4.2892759e-09 1.6839187e-09 8.0552582e-10 -11.845661 0 Loop time of 2.08542 on 1 procs for 705 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8456404588 -11.8456612614 -11.8456612614 Force two-norm initial, final = 0.0202297 4.42881e-11 Force max component initial, final = 0.0189627 1.11381e-11 Final line search alpha, max atom move = 0.5 5.56906e-12 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8016 | 1.8016 | 1.8016 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065565 | 0.065565 | 0.065565 | 0.0 | 3.14 Output | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.11 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.04 Other | | 0.2151 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196807 -11.847549 -11.847549 -22.068691 7.9267554 -0.53621959 -73.596609 -11.847549 0 1196900 -11.847613 -11.847613 -0.79437094 -1.3647367 -0.52707646 -0.49129964 -11.847613 0 1197000 -11.847613 -11.847613 -0.060360381 0.179567 -0.35688689 -0.0037612504 -11.847613 0 1197100 -11.847613 -11.847613 0.00055138336 0.00040465196 0.001314019 -6.4520894e-05 -11.847613 0 1197200 -11.847613 -11.847613 -0.00022679873 -0.00043104241 -0.0002278049 -2.1548895e-05 -11.847613 0 1197300 -11.847613 -11.847613 -6.3468525e-06 -1.2864179e-05 2.3114604e-07 -6.407525e-06 -11.847613 0 1197356 -11.847613 -11.847613 -6.4194749e-07 1.0278481e-06 -2.0691446e-06 -8.8454604e-07 -11.847613 0 Loop time of 1.75454 on 1 procs for 549 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8475485346 -11.8476132362 -11.8476132362 Force two-norm initial, final = 0.0354884 1.21342e-09 Force max component initial, final = 0.033199 9.33245e-10 Final line search alpha, max atom move = 1 9.33245e-10 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 81.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 6.87 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.03 Other | | 0.2048 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68010 ave 68010 max 68010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68010 Ave neighs/atom = 586.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197356 -11.850315 -11.850315 -33.446129 8.4708142 -3.2531053 -105.5561 -11.850315 0 1197400 -11.850439 -11.850439 -3.2967518 -1.3564949 1.4000342 -9.9337947 -11.850439 0 1197500 -11.850449 -11.850449 -1.8318225 -1.4331684 -2.5356382 -1.5266609 -11.850449 0 1197600 -11.85045 -11.85045 0.34460303 0.47602393 0.16156112 0.39622404 -11.85045 0 1197700 -11.85045 -11.85045 0.025345349 0.062521971 -0.011890248 0.025404323 -11.85045 0 1197800 -11.85045 -11.85045 0.0078811284 0.017146663 0.011799015 -0.0053022928 -11.85045 0 1197891 -11.85045 -11.85045 -0.0019206132 -0.0024890895 -0.00060587852 -0.0026668716 -11.85045 0 Loop time of 0.961085 on 1 procs for 535 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 = -11.8503148735 -11.8504497598 -11.8504497598 Force two-norm initial, final = 0.0507858 1.83323e-06 Force max component initial, final = 0.0476083 1.20282e-06 Final line search alpha, max atom move = 1 1.20282e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82556 | 0.82556 | 0.82556 | 0.0 | 85.90 Neigh | 0.0056243 | 0.0056243 | 0.0056243 | 0.0 | 0.59 Comm | 0.033038 | 0.033038 | 0.033038 | 0.0 | 3.44 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.09615 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 5 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 : 1197891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197891 -11.853972 -11.853972 -42.83924 10.975706 -3.4384309 -136.055 -11.853972 0 1197900 -11.85413 -11.85413 -34.770141 -45.356393 -21.814416 -37.139615 -11.85413 0 1198000 -11.854201 -11.854201 0.51610741 0.27780702 1.6452588 -0.37474355 -11.854201 0 1198100 -11.854201 -11.854201 -0.078226493 -0.030552359 -0.18352864 -0.020598479 -11.854201 0 1198200 -11.854201 -11.854201 -0.0072562558 0.073614778 -0.054598814 -0.040784732 -11.854201 0 1198300 -11.854201 -11.854201 -0.01946828 -0.024297663 -0.027317177 -0.0067899992 -11.854201 0 1198400 -11.854201 -11.854201 0.00099372579 0.0049049884 0.0039769093 -0.0059007203 -11.854201 0 1198500 -11.854201 -11.854201 0.0013553165 -3.175383e-06 0.00035933693 0.0037097879 -11.854201 0 1198600 -11.854201 -11.854201 5.2995161e-06 0.00014498381 -0.00019781647 6.8731212e-05 -11.854201 0 1198606 -11.854201 -11.854201 4.1431071e-06 7.0656173e-05 7.4598832e-05 -0.00013282568 -11.854201 0 Loop time of 1.67865 on 1 procs for 715 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8539723279 -11.854201218 -11.854201218 Force two-norm initial, final = 0.0654809 2.62664e-07 Force max component initial, final = 0.0613497 5.98934e-08 Final line search alpha, max atom move = 0.5 2.99467e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 85.01 Neigh | 0.010027 | 0.010027 | 0.010027 | 0.0 | 0.60 Comm | 0.055467 | 0.055467 | 0.055467 | 0.0 | 3.30 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.05 Other | | 0.1851 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 8 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 : 1198606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198606 -11.858556 -11.858556 -52.999572 11.762355 -4.7324879 -166.02858 -11.858556 0 1198700 -11.8589 -11.8589 -1.5210777 -5.1196717 2.0219206 -1.4654818 -11.8589 0 1198800 -11.858904 -11.858904 -0.2721159 -0.77118758 0.88556385 -0.93072399 -11.858904 0 1198900 -11.858904 -11.858904 0.21449022 0.20765466 0.41011522 0.025700779 -11.858904 0 1199000 -11.858904 -11.858904 -0.0019031224 -0.0043872003 0.016329992 -0.017652159 -11.858904 0 1199067 -11.858904 -11.858904 -0.00070310909 0.003021349 -0.0042680121 -0.00086266416 -11.858904 0 Loop time of 0.728385 on 1 procs for 461 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 = -11.8585564728 -11.8589043221 -11.8589043221 Force two-norm initial, final = 0.079894 2.47776e-06 Force max component initial, final = 0.0748428 1.92331e-06 Final line search alpha, max atom move = 1 1.92331e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60053 | 0.60053 | 0.60053 | 0.0 | 82.45 Neigh | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.34 Comm | 0.029311 | 0.029311 | 0.029311 | 0.0 | 4.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.08089 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 15 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 : 1199067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199067 -11.8641 -11.8641 -61.680378 12.660499 -4.5917768 -193.10985 -11.8641 0 1199100 -11.864548 -11.864548 -1.0864985 8.0273166 -7.4942996 -3.7925124 -11.864548 0 1199200 -11.864585 -11.864585 -0.81415634 -1.9011951 -0.29542863 -0.24584526 -11.864585 0 1199300 -11.864585 -11.864585 -0.2595661 0.046977929 -0.29086769 -0.53480853 -11.864585 0 1199400 -11.864585 -11.864585 -0.18665215 -0.48293807 -0.076251153 -0.00076721528 -11.864585 0 1199500 -11.864585 -11.864585 0.0089851297 0.012014395 0.00512499 0.0098160038 -11.864585 0 1199600 -11.864585 -11.864585 0.00039680009 -0.00093046104 0.0017278783 0.000392983 -11.864585 0 1199700 -11.864585 -11.864585 -0.00012096713 -8.6128561e-05 2.485329e-05 -0.00030162612 -11.864585 0 1199773 -11.864585 -11.864585 1.5140469e-07 -5.2493941e-07 4.3687777e-06 -3.3896243e-06 -11.864585 0 Loop time of 1.57303 on 1 procs for 706 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8641002854 -11.8645853573 -11.8645853573 Force two-norm initial, final = 0.0930141 6.65778e-08 Force max component initial, final = 0.0870184 1.24011e-08 Final line search alpha, max atom move = 0.5 6.20057e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 85.32 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 1.50 Comm | 0.056598 | 0.056598 | 0.056598 | 0.0 | 3.60 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.05 Other | | 0.1497 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 17 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 : 1199773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199773 -11.870601 -11.870601 -71.517159 10.376759 -4.978336 -219.9499 -11.870601 0 1199800 -11.871172 -11.871172 -27.673366 -13.503921 -37.511471 -32.004706 -11.871172 0 1199900 -11.871241 -11.871241 -0.36100134 0.87850631 -0.57861296 -1.3828974 -11.871241 0 1200000 -11.871242 -11.871242 0.15477781 0.075811538 0.23384543 0.15467648 -11.871242 0 1200100 -11.871242 -11.871242 0.062865002 0.12849552 0.0089634238 0.051136063 -11.871242 0 1200200 -11.871242 -11.871242 0.019965976 0.02824284 0.021377965 0.010277123 -11.871242 0 1200300 -11.871242 -11.871242 0.0022753526 0.00075548034 0.0025052235 0.0035653539 -11.871242 0 1200400 -11.871242 -11.871242 0.00047048127 0.00069951086 0.0001464347 0.00056549825 -11.871242 0 1200479 -11.871242 -11.871242 -5.8917803e-07 -2.2658551e-05 2.3935001e-05 -3.0439832e-06 -11.871242 0 Loop time of 1.86717 on 1 procs for 706 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8706007589 -11.871241561 -11.871241561 Force two-norm initial, final = 0.10587 9.13266e-08 Force max component initial, final = 0.0990705 2.07391e-08 Final line search alpha, max atom move = 0.5 1.03695e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5041 | 1.5041 | 1.5041 | 0.0 | 80.55 Neigh | 0.027371 | 0.027371 | 0.027371 | 0.0 | 1.47 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 6.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.04 Other | | 0.2227 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 24 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 : 1200479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200479 -11.87801 -11.87801 -79.19433 8.1794965 -3.6688454 -242.09364 -11.87801 0 1200500 -11.878707 -11.878707 -48.875521 -99.893923 -16.423396 -30.309244 -11.878707 0 1200600 -11.878798 -11.878798 0.41616524 1.0337014 -1.1518411 1.3666355 -11.878798 0 1200700 -11.878801 -11.878801 -0.96905655 -0.27787352 -1.5612086 -1.0680875 -11.878801 0 1200800 -11.878801 -11.878801 -0.23876989 -0.18363168 -0.10567717 -0.42700081 -11.878801 0 1200900 -11.878801 -11.878801 0.0046856876 -0.069080083 0.085990027 -0.0028528818 -11.878801 0 1201000 -11.878801 -11.878801 0.00018664585 0.00013887702 0.00018802919 0.00023303132 -11.878801 0 1201100 -11.878801 -11.878801 -1.819617e-05 -2.497946e-06 -4.2731133e-05 -9.3594306e-06 -11.878801 0 1201142 -11.878801 -11.878801 -4.2044131e-08 -3.7236477e-06 1.5894751e-06 2.0080402e-06 -11.878801 0 Loop time of 1.7209 on 1 procs for 663 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8780098369 -11.878800988 -11.878800988 Force two-norm initial, final = 0.116529 2.67074e-09 Force max component initial, final = 0.108991 1.67534e-09 Final line search alpha, max atom move = 1 1.67534e-09 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 80.76 Neigh | 0.044271 | 0.044271 | 0.044271 | 0.0 | 2.57 Comm | 0.085658 | 0.085658 | 0.085658 | 0.0 | 4.98 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.2004 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 14 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 : 1201142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201142 -11.886143 -11.886143 -84.166666 4.2860058 -2.4460017 -254.34 -11.886143 0 1201200 -11.887025 -11.887025 4.41818 4.7667439 5.0901657 3.3976305 -11.887025 0 1201300 -11.887039 -11.887039 -0.41565256 -0.0751763 0.01854038 -1.1903218 -11.887039 0 1201400 -11.887039 -11.887039 -0.27095173 -0.14460853 -0.79342918 0.12518253 -11.887039 0 1201500 -11.887039 -11.887039 0.028554167 0.056119617 0.014194844 0.015348039 -11.887039 0 1201600 -11.887039 -11.887039 0.0084992693 0.012706624 0.0045323944 0.0082587891 -11.887039 0 1201700 -11.887039 -11.887039 -0.00026854493 0.00036543752 -0.00043605671 -0.00073501562 -11.887039 0 1201800 -11.887039 -11.887039 -2.0805689e-05 3.7154058e-05 -0.00010147153 1.9004051e-06 -11.887039 0 1201848 -11.887039 -11.887039 -2.6426117e-08 -6.6225984e-07 -1.7170175e-07 7.5468324e-07 -11.887039 0 Loop time of 1.34256 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8861427557 -11.8870394211 -11.8870394211 Force two-norm initial, final = 0.122605 7.23191e-09 Force max component initial, final = 0.114443 2.11999e-09 Final line search alpha, max atom move = 0.5 1.05999e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 83.93 Neigh | 0.015027 | 0.015027 | 0.015027 | 0.0 | 1.12 Comm | 0.040777 | 0.040777 | 0.040777 | 0.0 | 3.04 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.1591 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 1201848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201848 -11.894608 -11.894608 -85.692282 -2.687922 0.51550878 -254.90443 -11.894608 0 1201900 -11.8955 -11.8955 -4.1169023 0.12191314 -9.3349183 -3.1377017 -11.8955 0 1202000 -11.895523 -11.895523 -0.25827007 0.31451158 0.29103349 -1.3803553 -11.895523 0 1202100 -11.895524 -11.895524 -0.61113912 -0.37439815 -0.77990897 -0.67911024 -11.895524 0 1202200 -11.895524 -11.895524 0.19845939 0.30909332 0.04591717 0.24036767 -11.895524 0 1202300 -11.895524 -11.895524 0.0011819275 -0.0043265423 8.3100536e-05 0.0077892241 -11.895524 0 1202400 -11.895524 -11.895524 -0.00021994676 -0.00047891503 -0.00026946101 8.8535756e-05 -11.895524 0 1202500 -11.895524 -11.895524 -7.3535754e-06 1.8515074e-05 -1.5223862e-05 -2.5351938e-05 -11.895524 0 1202600 -11.895524 -11.895524 -1.1243299e-07 -1.1171757e-08 -2.442635e-07 -8.1863721e-08 -11.895524 0 1202700 -11.895524 -11.895524 -6.8148237e-10 -4.5886765e-09 -6.4140968e-10 3.185639e-09 -11.895524 0 1202709 -11.895524 -11.895524 -1.0723035e-09 7.46568e-10 -3.4697558e-09 -4.9372274e-10 -11.895524 0 Loop time of 1.94869 on 1 procs for 861 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 = -11.894607631 -11.8955236222 -11.8955236222 Force two-norm initial, final = 0.12304 1.83111e-12 Force max component initial, final = 0.114634 1.55963e-12 Final line search alpha, max atom move = 1 1.55963e-12 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.637 | 1.637 | 1.637 | 0.0 | 84.00 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.89 Comm | 0.068807 | 0.068807 | 0.068807 | 0.0 | 3.53 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.2242 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 15 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 : 1202709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202709 -11.902727 -11.902727 -81.050469 -12.49036 5.6426134 -236.30366 -11.902727 0 1202800 -11.90352 -11.90352 0.96092785 0.38794923 1.158086 1.3367483 -11.90352 0 1202900 -11.903521 -11.903521 -0.34847182 -0.37308955 -0.32848558 -0.34384034 -11.903521 0 1203000 -11.903521 -11.903521 0.025676779 0.05100589 0.0038946094 0.022129839 -11.903521 0 1203100 -11.903521 -11.903521 0.0051435922 0.0059229297 0.0099033885 -0.00039554173 -11.903521 0 1203200 -11.903521 -11.903521 -0.00067203408 -0.00061941306 -0.00091121988 -0.00048546929 -11.903521 0 1203300 -11.903521 -11.903521 1.7662051e-05 1.2745042e-05 1.8116973e-05 2.2124139e-05 -11.903521 0 1203400 -11.903521 -11.903521 -1.1136783e-07 -6.3792327e-08 -1.0096438e-07 -1.6934679e-07 -11.903521 0 1203488 -11.903521 -11.903521 -2.2097301e-08 -4.1585954e-08 -2.0386217e-08 -4.3197309e-09 -11.903521 0 Loop time of 2.53534 on 1 procs for 779 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9027267878 -11.9035212658 -11.9035212658 Force two-norm initial, final = 0.114366 2.8352e-11 Force max component initial, final = 0.106212 1.86806e-11 Final line search alpha, max atom move = 1 1.86806e-11 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 82.91 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 1.16 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 5.63 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.04 Other | | 0.26 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 Neighbor list builds = 11 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 : 1203488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203488 -11.909493 -11.909493 -67.293688 -24.14288 12.918985 -190.65717 -11.909493 0 1203500 -11.909917 -11.909917 -7.1463399 -21.247415 21.012343 -21.203947 -11.909917 0 1203600 -11.910008 -11.910008 -0.11178721 -0.028291871 -0.1602465 -0.14682325 -11.910008 0 1203700 -11.910008 -11.910008 -0.18470201 -0.20758269 -0.20625642 -0.14026691 -11.910008 0 1203800 -11.910008 -11.910008 0.18222985 0.16529018 0.1583703 0.22302907 -11.910008 0 1203880 -11.910008 -11.910008 -0.010168964 -0.0062397793 -0.0169569 -0.007310211 -11.910008 0 Loop time of 1.37338 on 1 procs for 392 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.909493441 -11.9100076538 -11.9100076538 Force two-norm initial, final = 0.093099 1.15274e-05 Force max component initial, final = 0.0856534 7.61484e-06 Final line search alpha, max atom move = 1 7.61484e-06 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 79.17 Neigh | 0.024229 | 0.024229 | 0.024229 | 0.0 | 1.76 Comm | 0.06679 | 0.06679 | 0.06679 | 0.0 | 4.86 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.04 Other | | 0.1945 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 Neighbor list builds = 9 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 : 1203880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203880 -11.913734 -11.913734 -40.987984 -32.890302 25.135787 -115.20944 -11.913734 0 1203900 -11.913904 -11.913904 -7.2208916 1.1358909 15.348507 -38.147072 -11.913904 0 1204000 -11.91392 -11.91392 -0.5746092 -0.2498016 -0.010384311 -1.4636417 -11.91392 0 1204100 -11.91392 -11.91392 0.26879468 0.39720299 0.4532159 -0.044034836 -11.91392 0 1204200 -11.91392 -11.91392 -0.035128781 0.0004332578 -0.046440248 -0.059379351 -11.91392 0 1204300 -11.91392 -11.91392 0.0002974354 0.001719108 0.0021992485 -0.0030260503 -11.91392 0 1204369 -11.91392 -11.91392 0.0036482341 0.0016275518 0.0020619126 0.0072552378 -11.91392 0 Loop time of 0.892873 on 1 procs for 489 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 = -11.913734405 -11.9139203125 -11.9139203125 Force two-norm initial, final = 0.0588935 3.59359e-06 Force max component initial, final = 0.0517387 3.25839e-06 Final line search alpha, max atom move = 1 3.25839e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74902 | 0.74902 | 0.74902 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030664 | 0.030664 | 0.030664 | 0.0 | 3.43 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.1125 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1204369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204369 -11.914689 -11.914689 -9.5970056 -42.72265 36.311311 -22.379678 -11.914689 0 1204400 -11.914697 -11.914697 1.6709909 3.1325175 2.8079428 -0.92748759 -11.914697 0 1204500 -11.914698 -11.914698 0.077151558 -0.055269956 0.02122723 0.2654974 -11.914698 0 1204600 -11.914698 -11.914698 -0.045198803 -0.043868627 -0.046610578 -0.045117205 -11.914698 0 1204700 -11.914698 -11.914698 0.021014813 0.039466492 0.037681119 -0.014103171 -11.914698 0 1204800 -11.914698 -11.914698 -0.0049292995 -0.0031192626 -0.0069235048 -0.004745131 -11.914698 0 1204900 -11.914698 -11.914698 0.0013607981 0.0032933494 0.0010825799 -0.00029353514 -11.914698 0 1205000 -11.914698 -11.914698 6.2365519e-05 -0.00036440397 -2.7604075e-05 0.0005791046 -11.914698 0 1205023 -11.914698 -11.914698 -0.00015707955 0.00012142294 -0.00021048913 -0.00038217245 -11.914698 0 Loop time of 1.45843 on 1 procs for 654 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9146887603 -11.9146977528 -11.9146977528 Force two-norm initial, final = 0.0274128 2.26481e-07 Force max component initial, final = 0.0191819 1.7159e-07 Final line search alpha, max atom move = 1 1.7159e-07 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064785 | 0.064785 | 0.064785 | 0.0 | 4.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.1691 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1205023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205023 -11.912527 -11.912527 21.882855 -46.717852 44.541597 67.824821 -11.912527 0 1205100 -11.91259 -11.91259 1.4111687 -0.37999808 0.46195206 4.151552 -11.91259 0 1205200 -11.912591 -11.912591 0.098696154 0.04396013 -0.12676825 0.37889658 -11.912591 0 1205300 -11.912591 -11.912591 0.032171523 0.052496589 -0.084893344 0.12891132 -11.912591 0 1205396 -11.912591 -11.912591 -7.5273182e-05 -4.7686687e-05 -9.0585907e-05 -8.754695e-05 -11.912591 0 Loop time of 1.01504 on 1 procs for 373 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9125274692 -11.9125907105 -11.9125907105 Force two-norm initial, final = 0.043892 2.86028e-07 Force max component initial, final = 0.0304509 7.11398e-08 Final line search alpha, max atom move = 0.5 3.55699e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8806 | 0.8806 | 0.8806 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05923 | 0.05923 | 0.05923 | 0.0 | 5.84 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.04 Other | | 0.07475 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1205396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205396 -11.908264 -11.908264 47.053588 -44.022146 48.850398 136.33251 -11.908264 0 1205400 -11.908371 -11.908371 -157.79313 -231.42237 -189.15118 -52.805848 -11.908371 0 1205500 -11.908493 -11.908493 -0.20805275 -0.22750767 -1.1656222 0.76897158 -11.908493 0 1205600 -11.908493 -11.908493 0.36572077 0.48153444 -0.032935013 0.6485629 -11.908493 0 1205700 -11.908493 -11.908493 -0.13835489 -0.009307151 -0.27384838 -0.13190915 -11.908493 0 1205797 -11.908493 -11.908493 -0.017436568 -0.017975543 -0.016079223 -0.018254939 -11.908493 0 Loop time of 0.730815 on 1 procs for 401 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9082637921 -11.9084929604 -11.9084929604 Force two-norm initial, final = 0.0723974 1.40939e-05 Force max component initial, final = 0.061215 8.19618e-06 Final line search alpha, max atom move = 1 8.19618e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63307 | 0.63307 | 0.63307 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 3.18 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Other | | 0.07397 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205797 -11.9127 -11.9127 -46.974205 -8.9124904 -0.34763293 -131.66249 -11.9127 0 1205800 -11.912767 -11.912767 -5.2699724 -80.623907 -120.17363 184.98762 -11.912767 0 1205900 -11.912941 -11.912941 -1.1217073 -2.0115463 -1.661102 0.30752644 -11.912941 0 1206000 -11.912941 -11.912941 0.045640251 -0.0039628247 -0.035411867 0.17629544 -11.912941 0 1206100 -11.912941 -11.912941 0.013973081 0.011814519 0.014295941 0.015808783 -11.912941 0 1206200 -11.912941 -11.912941 0.0054978053 0.0087173125 0.0015901696 0.0061859338 -11.912941 0 1206300 -11.912941 -11.912941 0.00061353109 0.00033582616 0.0010062935 0.00049847359 -11.912941 0 1206400 -11.912941 -11.912941 6.9242581e-05 9.5373345e-05 2.7417009e-05 8.4937387e-05 -11.912941 0 1206500 -11.912941 -11.912941 -5.6467342e-06 -8.908693e-06 2.3977594e-07 -8.2712857e-06 -11.912941 0 1206600 -11.912941 -11.912941 1.0211334e-06 2.7545065e-06 -2.3723827e-06 2.6812765e-06 -11.912941 0 1206666 -11.912941 -11.912941 -9.1572188e-08 -6.6582982e-08 -1.7682093e-07 -3.131265e-08 -11.912941 0 Loop time of 1.43989 on 1 procs for 869 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 = -11.9126995331 -11.9129406469 -11.9129406469 Force two-norm initial, final = 0.0639226 8.71454e-11 Force max component initial, final = 0.0591317 7.93886e-11 Final line search alpha, max atom move = 1 7.93886e-11 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 84.07 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.14 Comm | 0.054528 | 0.054528 | 0.054528 | 0.0 | 3.79 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.08 Other | | 0.1714 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 2 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 : 1206666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206666 -11.908048 -11.908048 54.748457 -45.573647 54.021329 155.79769 -11.908048 0 1206700 -11.90832 -11.90832 1.8243178 0.60490316 2.6921721 2.1758783 -11.90832 0 1206800 -11.908336 -11.908336 0.13636027 0.10977113 0.12947705 0.16983264 -11.908336 0 1206900 -11.908336 -11.908336 0.010947572 0.018330781 -0.0029201533 0.01743209 -11.908336 0 1207000 -11.908336 -11.908336 7.1236221e-05 -0.00023123141 0.0003928373 5.2102781e-05 -11.908336 0 1207100 -11.908336 -11.908336 -2.2224782e-05 -3.2983058e-05 -1.1932129e-05 -2.1759161e-05 -11.908336 0 1207200 -11.908336 -11.908336 -2.2306364e-07 -2.9168529e-07 -3.8239448e-07 4.8888522e-09 -11.908336 0 1207300 -11.908336 -11.908336 -7.6390854e-08 -2.1291261e-07 -1.7719421e-07 1.6093426e-07 -11.908336 0 1207372 -11.908336 -11.908336 -6.3754071e-10 -4.741992e-08 5.7629384e-08 -1.2122087e-08 -11.908336 0 Loop time of 1.76895 on 1 procs for 706 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9080484644 -11.9083361463 -11.9083361463 Force two-norm initial, final = 0.0817719 7.52938e-11 Force max component initial, final = 0.0699532 2.58793e-11 Final line search alpha, max atom move = 0.5 1.29397e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082051 | 0.082051 | 0.082051 | 0.0 | 4.64 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.2323 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207372 -11.903044 -11.903044 58.538731 -40.189958 48.794086 167.01207 -11.903044 0 1207400 -11.903347 -11.903347 -2.802881 -9.5600115 -5.0625126 6.2138809 -11.903347 0 1207500 -11.903375 -11.903375 -0.078243605 -0.28616007 -0.45238418 0.50381343 -11.903375 0 1207600 -11.903375 -11.903375 -0.036681955 -0.045185931 0.0063825505 -0.071242485 -11.903375 0 1207700 -11.903375 -11.903375 -0.030530069 -0.041496501 -0.022661232 -0.027432474 -11.903375 0 1207800 -11.903375 -11.903375 0.0023135881 0.0023709168 0.0017446326 0.0028252149 -11.903375 0 1207900 -11.903375 -11.903375 0.0014569455 0.0026191347 0.0026648297 -0.00091312808 -11.903375 0 1208000 -11.903375 -11.903375 0.0013038406 0.00088109047 0.0025342338 0.00049619745 -11.903375 0 1208028 -11.903375 -11.903375 0.00027534735 0.00052637047 0.00026162009 3.8051483e-05 -11.903375 0 Loop time of 1.63843 on 1 procs for 656 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 = -11.9030439553 -11.9033749343 -11.9033749343 Force two-norm initial, final = 0.0857559 4.72037e-07 Force max component initial, final = 0.0750084 2.36506e-07 Final line search alpha, max atom move = 1 2.36506e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 83.14 Neigh | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.12 Comm | 0.085243 | 0.085243 | 0.085243 | 0.0 | 5.20 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1881 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 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 : 1208028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208028 -11.898391 -11.898391 56.849842 -33.24151 42.380601 161.41044 -11.898391 0 1208100 -11.898687 -11.898687 10.877058 13.140383 4.7132761 14.777516 -11.898687 0 1208200 -11.898691 -11.898691 0.17699911 0.058041937 0.075128433 0.39782697 -11.898691 0 1208300 -11.898691 -11.898691 0.0088131018 0.018298289 -0.010359032 0.018500047 -11.898691 0 1208400 -11.898691 -11.898691 -0.00029836325 -0.0042520841 0.00058697636 0.002770018 -11.898691 0 1208480 -11.898691 -11.898691 0.00010071994 6.7999256e-05 7.3872836e-05 0.00016028772 -11.898691 0 Loop time of 0.956516 on 1 procs for 452 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 = -11.8983910721 -11.8986907587 -11.8986907587 Force two-norm initial, final = 0.0816725 8.89407e-08 Force max component initial, final = 0.0725136 7.2006e-08 Final line search alpha, max atom move = 1 7.2006e-08 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75537 | 0.75537 | 0.75537 | 0.0 | 78.97 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.09 Comm | 0.041726 | 0.041726 | 0.041726 | 0.0 | 4.36 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.05 Other | | 0.1389 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 4 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 : 1208480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208480 -11.89443 -11.89443 48.164088 -27.3296 34.018037 137.80383 -11.89443 0 1208500 -11.89463 -11.89463 9.2491304 25.679589 3.3877279 -1.3199254 -11.89463 0 1208600 -11.894652 -11.894652 -0.15614276 0.50887885 -0.41400053 -0.56330661 -11.894652 0 1208700 -11.894652 -11.894652 0.00099067864 0.00088218881 0.0047392145 -0.0026493674 -11.894652 0 1208800 -11.894652 -11.894652 0.00059642729 -0.00025011584 0.0038409548 -0.0018015571 -11.894652 0 1208826 -11.894652 -11.894652 -4.8122849e-06 -0.00020040667 2.0823755e-05 0.00016514606 -11.894652 0 Loop time of 0.521548 on 1 procs for 346 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 = -11.8944303308 -11.8946524238 -11.8946524238 Force two-norm initial, final = 0.0694763 1.82919e-07 Force max component initial, final = 0.0619261 9.00877e-08 Final line search alpha, max atom move = 1 9.00877e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44222 | 0.44222 | 0.44222 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.07 Other | | 0.05884 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208826 -11.89133 -11.89133 38.984385 -19.089788 26.178352 109.86459 -11.89133 0 1208900 -11.891468 -11.891468 -1.9460299 -4.0942254 -1.2184986 -0.52536559 -11.891468 0 1209000 -11.89147 -11.89147 -0.26677368 -0.92783927 -0.6269984 0.75451664 -11.89147 0 1209100 -11.89147 -11.89147 -0.014608017 0.061599606 -0.083730026 -0.02169363 -11.89147 0 1209200 -11.89147 -11.89147 -0.01977577 -0.0096099071 -0.028247403 -0.021470001 -11.89147 0 1209300 -11.89147 -11.89147 0.0020882016 -0.0015703294 0.0069120702 0.00092286396 -11.89147 0 1209400 -11.89147 -11.89147 -0.000209669 -0.00048581396 -0.00017043384 2.7240801e-05 -11.89147 0 1209474 -11.89147 -11.89147 -2.6247145e-05 -0.00017618702 9.9053097e-05 -1.6075081e-06 -11.89147 0 Loop time of 1.41666 on 1 procs for 648 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8913301366 -11.8914700809 -11.8914700809 Force two-norm initial, final = 0.0549998 1.03414e-07 Force max component initial, final = 0.0493832 7.92145e-08 Final line search alpha, max atom move = 1 7.92145e-08 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 3.92 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.04 Other | | 0.1687 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209474 -11.889179 -11.889179 26.587338 -13.976137 17.757191 75.98096 -11.889179 0 1209500 -11.889243 -11.889243 -1.5554283 -2.3797169 -6.3406207 4.0540528 -11.889243 0 1209600 -11.889247 -11.889247 -0.20009034 0.0063122121 -0.26030569 -0.34627754 -11.889247 0 1209700 -11.889247 -11.889247 -0.00050335076 -0.012280811 -0.001815409 0.012586168 -11.889247 0 1209791 -11.889247 -11.889247 7.7215071e-05 0.00041772123 6.8024155e-05 -0.00025410017 -11.889247 0 Loop time of 0.505559 on 1 procs for 317 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 = -11.8891789708 -11.8892472363 -11.8892472363 Force two-norm initial, final = 0.0380745 2.22958e-07 Force max component initial, final = 0.0341599 1.87834e-07 Final line search alpha, max atom move = 1 1.87834e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.66 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.06 Other | | 0.06578 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 1209791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209791 -11.888012 -11.888012 14.153189 -7.9354728 9.0945836 41.300456 -11.888012 0 1209800 -11.888028 -11.888028 3.0213785 12.460019 3.3043678 -6.7002513 -11.888028 0 1209900 -11.888032 -11.888032 -0.47328966 -1.5821438 -0.18769674 0.34997159 -11.888032 0 1210000 -11.888032 -11.888032 -0.25253618 -0.1346838 -0.026240072 -0.59668465 -11.888032 0 1210100 -11.888032 -11.888032 -0.13206294 -0.029117248 -0.10657279 -0.26049879 -11.888032 0 1210200 -11.888032 -11.888032 -0.051821924 -0.049413705 -0.021493314 -0.084558755 -11.888032 0 1210300 -11.888032 -11.888032 -0.001007031 -0.0054626612 -0.01982129 0.022262858 -11.888032 0 1210357 -11.888032 -11.888032 0.0036203696 0.0063954451 -0.003283029 0.0077486927 -11.888032 0 Loop time of 1.42214 on 1 procs for 566 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 = -11.8880116364 -11.8880321721 -11.8880321721 Force two-norm initial, final = 0.0206744 5.06361e-06 Force max component initial, final = 0.0185708 3.48417e-06 Final line search alpha, max atom move = 1 3.48417e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051724 | 0.051724 | 0.051724 | 0.0 | 3.64 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.1605 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210357 -11.887836 -11.887836 2.3728877 -1.2243167 1.5293262 6.8136535 -11.887836 0 1210400 -11.887837 -11.887837 0.055392652 0.039060548 0.036885043 0.090232365 -11.887837 0 1210500 -11.887837 -11.887837 -0.00048093855 0.0013165811 0.0003792299 -0.0031386267 -11.887837 0 1210600 -11.887837 -11.887837 -8.1770267e-06 -1.8836767e-05 -2.4421591e-05 1.8727278e-05 -11.887837 0 1210700 -11.887837 -11.887837 7.9794851e-07 8.5456308e-07 6.7092068e-07 8.6836177e-07 -11.887837 0 1210712 -11.887837 -11.887837 -5.9139341e-09 2.3133168e-07 -1.7310926e-07 -7.5964221e-08 -11.887837 0 Loop time of 0.814338 on 1 procs for 355 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8878364398 -11.8878370179 -11.8878370179 Force two-norm initial, final = 0.00341292 2.73084e-10 Force max component initial, final = 0.003064 1.04028e-10 Final line search alpha, max atom move = 0.5 5.20141e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63857 | 0.63857 | 0.63857 | 0.0 | 78.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 4.88 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.1355 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210712 -11.888655 -11.888655 -9.8064573 4.6689186 -6.1800001 -27.90829 -11.888655 0 1210800 -11.888664 -11.888664 -0.091532973 -0.052634869 -0.3311969 0.10923285 -11.888664 0 1210900 -11.888664 -11.888664 -9.8081235e-05 0.00025313147 -6.9188765e-05 -0.00047818641 -11.888664 0 1211000 -11.888664 -11.888664 -4.046275e-06 -1.9833435e-05 4.3819425e-06 3.3126677e-06 -11.888664 0 1211100 -11.888664 -11.888664 1.2110409e-07 1.4622138e-07 1.2850155e-07 8.8589349e-08 -11.888664 0 1211200 -11.888664 -11.888664 -3.6343601e-09 -3.4036463e-09 -3.2689662e-09 -4.2304679e-09 -11.888664 0 1211223 -11.888664 -11.888664 1.1540116e-09 3.7504997e-10 3.5718644e-10 2.7297984e-09 -11.888664 0 Loop time of 1.48665 on 1 procs for 511 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8886548758 -11.888664052 -11.888664052 Force two-norm initial, final = 0.0138567 1.54107e-12 Force max component initial, final = 0.0125501 1.22757e-12 Final line search alpha, max atom move = 1 1.22757e-12 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 3.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.04 Other | | 0.1611 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211223 -11.890466 -11.890466 -19.402829 11.976144 -11.902112 -58.282519 -11.890466 0 1211300 -11.890509 -11.890509 -2.2367361 -3.3114767 -4.7638437 1.3651119 -11.890509 0 1211400 -11.89051 -11.89051 0.17774311 0.29314871 -0.25267541 0.49275603 -11.89051 0 1211500 -11.89051 -11.89051 0.0016492721 0.083865475 -0.095425444 0.016507785 -11.89051 0 1211600 -11.89051 -11.89051 0.015777525 0.030787449 -0.0024840448 0.01902917 -11.89051 0 1211700 -11.89051 -11.89051 -0.015015745 -0.01572399 -0.018850921 -0.010472323 -11.89051 0 1211800 -11.89051 -11.89051 -0.0003842603 0.0014315575 -0.0019011351 -0.00068320332 -11.89051 0 1211856 -11.89051 -11.89051 -0.0017499256 -0.0025558473 -0.00088953364 -0.0018043957 -11.89051 0 Loop time of 1.33117 on 1 procs for 633 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 = -11.8904659782 -11.8905097216 -11.8905097216 Force two-norm initial, final = 0.0291949 1.5715e-06 Force max component initial, final = 0.0262077 1.14912e-06 Final line search alpha, max atom move = 1 1.14912e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050485 | 0.050485 | 0.050485 | 0.0 | 3.79 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.05 Other | | 0.1315 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211856 -11.89324 -11.89324 -31.455537 16.414319 -20.82792 -89.953011 -11.89324 0 1211900 -11.893339 -11.893339 3.0523468 0.52816417 5.3735395 3.2553368 -11.893339 0 1212000 -11.893343 -11.893343 0.5254859 0.17776935 1.1690456 0.22964273 -11.893343 0 1212100 -11.893343 -11.893343 0.092506686 0.31674524 -0.14237838 0.1031532 -11.893343 0 1212200 -11.893343 -11.893343 -0.021170564 0.0074582608 -0.21208938 0.14111943 -11.893343 0 1212300 -11.893343 -11.893343 0.0036303166 -0.0021125001 0.0037615289 0.009241921 -11.893343 0 1212400 -11.893343 -11.893343 6.8466028e-05 -9.8705077e-05 0.00054113097 -0.0002370278 -11.893343 0 1212500 -11.893343 -11.893343 -2.176482e-06 -1.1445524e-05 -6.0624793e-07 5.5223254e-06 -11.893343 0 1212562 -11.893343 -11.893343 1.0022442e-08 -1.2339288e-08 1.1684685e-07 -7.4440234e-08 -11.893343 0 Loop time of 1.91359 on 1 procs for 706 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932398464 -11.8933431762 -11.8933431762 Force two-norm initial, final = 0.0450163 8.59508e-10 Force max component initial, final = 0.0404442 2.35671e-10 Final line search alpha, max atom move = 0.5 1.17836e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06281 | 0.06281 | 0.06281 | 0.0 | 3.28 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.1721 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212562 -11.8969 -11.8969 -40.52781 22.176072 -27.609295 -116.15021 -11.8969 0 1212600 -11.89707 -11.89707 -8.5829582 -2.2203245 -7.2463418 -16.282208 -11.89707 0 1212700 -11.897077 -11.897077 -0.017389361 -0.15585419 0.01218945 0.091496659 -11.897077 0 1212800 -11.897077 -11.897077 0.0018821646 0.0006201801 -0.0041521908 0.0091785045 -11.897077 0 1212900 -11.897077 -11.897077 0.0010497896 0.00055886879 0.001261419 0.0013290812 -11.897077 0 1212917 -11.897077 -11.897077 1.7401561e-06 1.7763642e-05 -3.7988177e-05 2.5445003e-05 -11.897077 0 Loop time of 0.638701 on 1 procs for 355 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8969000959 -11.8970769285 -11.8970769285 Force two-norm initial, final = 0.0583233 1.43982e-07 Force max component initial, final = 0.0522134 3.31482e-08 Final line search alpha, max atom move = 0.5 1.65741e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53301 | 0.53301 | 0.53301 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 3.33 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.06 Other | | 0.08397 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 1212917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212917 -11.901306 -11.901306 -48.680122 26.72455 -35.002168 -137.76275 -11.901306 0 1213000 -11.901557 -11.901557 3.3782446 -1.0462612 10.836987 0.34400745 -11.901557 0 1213100 -11.901558 -11.901558 0.27901696 0.6228888 0.097635152 0.11652692 -11.901558 0 1213200 -11.901558 -11.901558 -0.058419637 -0.065853966 -0.16743434 0.058029399 -11.901558 0 1213300 -11.901558 -11.901558 0.02739241 0.0069430815 0.033610141 0.041624008 -11.901558 0 1213400 -11.901558 -11.901558 0.001177983 0.00050805832 0.001678 0.0013478906 -11.901558 0 1213500 -11.901558 -11.901558 9.736441e-07 1.3555253e-07 4.551574e-07 2.3302224e-06 -11.901558 0 1213600 -11.901558 -11.901558 7.3857781e-08 8.4313956e-08 7.8382576e-09 1.2942113e-07 -11.901558 0 1213618 -11.901558 -11.901558 -4.8705727e-09 -5.4953739e-09 1.3395491e-08 -2.2511835e-08 -11.901558 0 Loop time of 1.3553 on 1 procs for 701 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 = -11.9013056502 -11.9015576802 -11.9015576802 Force two-norm initial, final = 0.0694258 1.26876e-11 Force max component initial, final = 0.0619145 1.01178e-11 Final line search alpha, max atom move = 1 1.01178e-11 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044007 | 0.044007 | 0.044007 | 0.0 | 3.25 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Other | | 0.1438 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213618 -11.906191 -11.906191 -52.711084 33.162632 -41.013867 -150.28202 -11.906191 0 1213700 -11.906492 -11.906492 -1.6599933 -2.9327009 -0.61909467 -1.4281842 -11.906492 0 1213800 -11.906493 -11.906493 -0.14851557 -0.31085997 0.10752369 -0.24221042 -11.906493 0 1213900 -11.906493 -11.906493 -0.19390056 -0.14091294 -0.23704587 -0.20374288 -11.906493 0 1214000 -11.906493 -11.906493 0.089637872 0.072612407 0.094745512 0.1015557 -11.906493 0 1214100 -11.906493 -11.906493 -0.0068542875 -0.0066458758 -0.0052710235 -0.0086459631 -11.906493 0 1214200 -11.906493 -11.906493 5.274892e-05 -4.3768624e-05 0.00017176844 3.0246944e-05 -11.906493 0 1214300 -11.906493 -11.906493 -1.4278005e-06 1.9472232e-06 -4.9518522e-06 -1.2787724e-06 -11.906493 0 1214337 -11.906493 -11.906493 -5.1222969e-09 -1.6058288e-07 -1.6864668e-07 3.1386268e-07 -11.906493 0 Loop time of 1.80498 on 1 procs for 719 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9061908288 -11.9064930969 -11.9064930969 Force two-norm initial, final = 0.0763492 6.16861e-10 Force max component initial, final = 0.0675223 1.41027e-10 Final line search alpha, max atom move = 0.5 7.05137e-11 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 85.74 Neigh | 0.0057397 | 0.0057397 | 0.0057397 | 0.0 | 0.32 Comm | 0.06527 | 0.06527 | 0.06527 | 0.0 | 3.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.1854 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 5 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 : 1214337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214337 -11.911063 -11.911063 -50.56614 39.276863 -46.327895 -144.64739 -11.911063 0 1214400 -11.911353 -11.911353 -1.79603 -8.4202183 1.8703886 1.1617398 -11.911353 0 1214500 -11.911355 -11.911355 0.046982161 -1.0354408 0.36373146 0.81265583 -11.911355 0 1214600 -11.911355 -11.911355 -0.0051653162 -0.012013486 0.017679492 -0.021161954 -11.911355 0 1214692 -11.911355 -11.911355 0.00073053102 0.0015601792 4.2504352e-05 0.0005889095 -11.911355 0 Loop time of 0.785927 on 1 procs for 355 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9110634866 -11.911355136 -11.911355136 Force two-norm initial, final = 0.0751741 2.18489e-06 Force max component initial, final = 0.0649715 7.0047e-07 Final line search alpha, max atom move = 0.5 3.50235e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65754 | 0.65754 | 0.65754 | 0.0 | 83.66 Neigh | 0.026591 | 0.026591 | 0.026591 | 0.0 | 3.38 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.05 Other | | 0.07964 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 6 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 : 1214692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214692 -11.915145 -11.915145 -40.463882 44.700418 -49.197439 -116.89462 -11.915145 0 1214700 -11.915282 -11.915282 -8.0365077 -8.4120412 -0.21588311 -15.481599 -11.915282 0 1214800 -11.915341 -11.915341 -0.72089248 -0.58380981 -0.75386682 -0.8250008 -11.915341 0 1214900 -11.915343 -11.915343 -0.63409433 -0.1008077 -1.2951332 -0.50634205 -11.915343 0 1215000 -11.915343 -11.915343 -0.55530628 -0.45192796 -0.8280776 -0.38591329 -11.915343 0 1215100 -11.915343 -11.915343 0.073936623 0.04119183 0.15711358 0.023504462 -11.915343 0 1215200 -11.915343 -11.915343 3.4242132e-05 1.3157234e-05 1.0081726e-06 8.8560991e-05 -11.915343 0 1215275 -11.915343 -11.915343 8.5848493e-06 2.2554604e-06 1.3126663e-05 1.0372424e-05 -11.915343 0 Loop time of 1.39333 on 1 procs for 583 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9151447069 -11.9153430295 -11.9153430295 Force two-norm initial, final = 0.0641628 1.2955e-08 Force max component initial, final = 0.052491 5.89402e-09 Final line search alpha, max atom move = 0.5 2.94701e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048811 | 0.048811 | 0.048811 | 0.0 | 3.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.1812 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1215275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215275 -11.917365 -11.917365 -20.655542 48.776505 -48.907491 -61.835641 -11.917365 0 1215300 -11.917421 -11.917421 1.4401922 -6.0038742 7.8164655 2.5079853 -11.917421 0 1215400 -11.917425 -11.917425 -0.28527018 -0.3170236 -0.28110346 -0.25768348 -11.917425 0 1215500 -11.917425 -11.917425 -0.04704748 -0.014876725 -0.031800116 -0.094465601 -11.917425 0 1215600 -11.917425 -11.917425 -0.013073529 0.0098192663 -0.022978459 -0.026061394 -11.917425 0 1215648 -11.917425 -11.917425 -3.7712846e-06 -2.6450971e-05 1.16544e-06 1.3971678e-05 -11.917425 0 Loop time of 0.864012 on 1 procs for 373 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9173654844 -11.9174246831 -11.9174246831 Force two-norm initial, final = 0.0432413 4.53067e-07 Force max component initial, final = 0.0277609 9.65109e-08 Final line search alpha, max atom move = 0.5 4.82555e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74936 | 0.74936 | 0.74936 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.08948 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215648 -11.916651 -11.916651 9.1133115 49.645129 -44.036338 21.731143 -11.916651 0 1215700 -11.91666 -11.91666 -0.27397489 0.044826683 -0.43996458 -0.42678678 -11.91666 0 1215800 -11.91666 -11.91666 -0.25422931 -0.12004911 -0.4906314 -0.15200741 -11.91666 0 1215900 -11.91666 -11.91666 -0.065478604 -0.039462439 -0.10374234 -0.053231031 -11.91666 0 1215990 -11.91666 -11.91666 -0.0050213582 -0.0055421452 -0.0022640546 -0.0072578747 -11.91666 0 Loop time of 0.920506 on 1 procs for 342 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 = -11.9166509532 -11.9166604283 -11.9166604283 Force two-norm initial, final = 0.0316007 6.88568e-06 Force max component initial, final = 0.0222857 3.25805e-06 Final line search alpha, max atom move = 1 3.25805e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.802 | 0.802 | 0.802 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050826 | 0.050826 | 0.050826 | 0.0 | 5.52 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.0672 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215990 -11.912508 -11.912508 45.807041 46.023064 -34.564555 125.96262 -11.912508 0 1216000 -11.912667 -11.912667 1.2749945 9.0880747 6.6370342 -11.900126 -11.912667 0 1216100 -11.912706 -11.912706 -0.25769116 -0.32318187 -0.21727069 -0.23262091 -11.912706 0 1216200 -11.912706 -11.912706 -0.015904885 -0.091763731 0.039048612 0.0050004647 -11.912706 0 1216300 -11.912706 -11.912706 -0.0026317615 -0.0016474766 -0.003327212 -0.0029205958 -11.912706 0 1216303 -11.912706 -11.912706 0.0018177696 -0.00060070519 0.0054646466 0.0005893673 -11.912706 0 Loop time of 0.799792 on 1 procs for 313 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9125076704 -11.9127060354 -11.9127060354 Force two-norm initial, final = 0.0663594 3.36155e-06 Force max component initial, final = 0.056547 2.45402e-06 Final line search alpha, max atom move = 1 2.45402e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68661 | 0.68661 | 0.68661 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 2.55 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.05 Other | | 0.09237 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1216303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216303 -11.905472 -11.905472 79.640526 37.425946 -22.88675 224.38238 -11.905472 0 1216400 -11.906061 -11.906061 -0.49311828 -4.4179581 2.7046261 0.23397718 -11.906061 0 1216500 -11.906062 -11.906062 -0.13446501 -0.0014652975 -0.24640027 -0.15552946 -11.906062 0 1216600 -11.906062 -11.906062 -0.0031656836 0.0037235877 -0.010494739 -0.0027258998 -11.906062 0 1216700 -11.906062 -11.906062 -4.7199614e-05 0.00015250493 -0.00048375399 0.00018965021 -11.906062 0 1216800 -11.906062 -11.906062 2.8186335e-06 -1.1267815e-05 4.9551643e-05 -2.9827928e-05 -11.906062 0 1216900 -11.906062 -11.906062 2.5256732e-09 -5.6495779e-09 3.0240783e-09 1.0202519e-08 -11.906062 0 1216972 -11.906062 -11.906062 7.3695708e-10 9.3075508e-10 7.9650909e-10 4.8360707e-10 -11.906062 0 Loop time of 1.29663 on 1 procs for 669 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9054719063 -11.9060622909 -11.9060622909 Force two-norm initial, final = 0.110564 8.09329e-13 Force max component initial, final = 0.100752 4.18096e-13 Final line search alpha, max atom move = 1 4.18096e-13 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 83.96 Neigh | 0.0075183 | 0.0075183 | 0.0075183 | 0.0 | 0.58 Comm | 0.058527 | 0.058527 | 0.058527 | 0.0 | 4.51 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.141 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 5 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 : 1216972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216972 -11.896819 -11.896819 102.78939 24.649313 -12.42676 296.14563 -11.896819 0 1217000 -11.897709 -11.897709 7.4651885 9.6823003 -0.75527221 13.468538 -11.897709 0 1217100 -11.897782 -11.897782 -1.3708804 -1.1614716 -1.4608879 -1.4902817 -11.897782 0 1217200 -11.897782 -11.897782 0.0017345035 0.0089775431 0.0022503782 -0.0060244107 -11.897782 0 1217300 -11.897782 -11.897782 0.0066207828 0.004777363 0.0067279381 0.0083570472 -11.897782 0 1217327 -11.897782 -11.897782 -2.052827e-05 0.00048348659 0.00026794963 -0.00081302102 -11.897782 0 Loop time of 1.11099 on 1 procs for 355 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8968188132 -11.8977820803 -11.8977820803 Force two-norm initial, final = 0.143811 1.04444e-06 Force max component initial, final = 0.133025 3.65165e-07 Final line search alpha, max atom move = 0.5 1.82582e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9463 | 0.9463 | 0.9463 | 0.0 | 85.18 Neigh | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.18 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 3.54 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.1227 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 1217327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217327 -11.887776 -11.887776 109.5746 8.8236367 -6.0303866 325.93054 -11.887776 0 1217400 -11.8889 -11.8889 -8.6173398 -7.3302304 -8.2900323 -10.231757 -11.8889 0 1217500 -11.888919 -11.888919 0.0824414 0.064221564 0.29834706 -0.11524442 -11.888919 0 1217600 -11.888919 -11.888919 0.045962288 0.063638454 -0.0024475563 0.076695967 -11.888919 0 1217700 -11.888919 -11.888919 -0.00082766435 0.0021927784 -0.00093888353 -0.0037368879 -11.888919 0 1217800 -11.888919 -11.888919 0.00099720142 0.0014362773 0.0003932197 0.0011621073 -11.888919 0 1217900 -11.888919 -11.888919 -8.8740238e-05 -9.5423748e-05 -0.00030075759 0.00012996062 -11.888919 0 1218000 -11.888919 -11.888919 -6.7213608e-05 -0.00011920138 6.4934004e-06 -8.8932843e-05 -11.888919 0 1218033 -11.888919 -11.888919 3.1662755e-08 3.0233698e-07 3.7722472e-08 -2.4507118e-07 -11.888919 0 Loop time of 1.48861 on 1 procs for 706 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8877756964 -11.8889189449 -11.8889189449 Force two-norm initial, final = 0.157737 7.25058e-09 Force max component initial, final = 0.146477 1.61733e-09 Final line search alpha, max atom move = 0.5 8.08663e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 82.04 Neigh | 0.0098791 | 0.0098791 | 0.0098791 | 0.0 | 0.66 Comm | 0.07249 | 0.07249 | 0.07249 | 0.0 | 4.87 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.184 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 9 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 : 1218033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218033 -11.879142 -11.879142 108.56872 -1.9039198 -0.82802163 328.43811 -11.879142 0 1218100 -11.880256 -11.880256 18.086295 23.334416 21.738967 9.1855014 -11.880256 0 1218200 -11.880272 -11.880272 -0.065863882 0.00084011612 -0.27076306 0.072331297 -11.880272 0 1218300 -11.880273 -11.880273 -0.041792473 -0.016187786 -0.04393221 -0.065257422 -11.880273 0 1218392 -11.880273 -11.880273 1.763702e-06 -0.00017415926 -0.00023780514 0.0004172555 -11.880273 0 Loop time of 0.866706 on 1 procs for 359 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8791415185 -11.880272552 -11.880272552 Force two-norm initial, final = 0.158628 1.10621e-06 Force max component initial, final = 0.147686 2.67836e-07 Final line search alpha, max atom move = 0.5 1.33918e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75665 | 0.75665 | 0.75665 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048546 | 0.048546 | 0.048546 | 0.0 | 5.60 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.04 Other | | 0.06105 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218392 -11.871289 -11.871289 102.3827 -7.3734041 2.590082 311.93142 -11.871289 0 1218400 -11.872033 -11.872033 -93.152219 -113.93757 -196.38839 30.869307 -11.872033 0 1218500 -11.872294 -11.872294 -0.013781634 0.78832479 -0.92208558 0.092415889 -11.872294 0 1218600 -11.872295 -11.872295 -0.10332502 -0.10369574 0.018119585 -0.22439891 -11.872295 0 1218700 -11.872295 -11.872295 -0.0043958122 -0.028403378 0.012775276 0.0024406647 -11.872295 0 1218800 -11.872295 -11.872295 -2.3093067e-06 -2.5562446e-05 7.0989059e-06 1.153562e-05 -11.872295 0 1218900 -11.872295 -11.872295 2.4385727e-06 1.9764747e-06 3.6880883e-06 1.6511552e-06 -11.872295 0 1219000 -11.872295 -11.872295 2.7301948e-08 5.5294663e-08 3.4343338e-08 -7.7321572e-09 -11.872295 0 1219100 -11.872295 -11.872295 -2.6920896e-09 -2.6288109e-09 -1.7285138e-09 -3.7189439e-09 -11.872295 0 1219200 -11.872295 -11.872295 -6.2581909e-10 -1.435523e-10 -1.4874143e-09 -2.4649072e-10 -11.872295 0 1219210 -11.872295 -11.872295 2.7995648e-10 4.1334927e-10 1.6447006e-10 2.6205012e-10 -11.872295 0 Loop time of 1.95064 on 1 procs for 818 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8712893725 -11.8722953629 -11.8722953629 Force two-norm initial, final = 0.150394 2.59527e-13 Force max component initial, final = 0.140343 1.86094e-13 Final line search alpha, max atom move = 1 1.86094e-13 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.66 | 1.66 | 1.66 | 0.0 | 85.10 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 0.73 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 5.81 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.162 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 10 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 : 1219210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219210 -11.864404 -11.864404 91.97488 -11.582663 3.7433918 283.76391 -11.864404 0 1219300 -11.865223 -11.865223 -2.1334734 -2.4296338 -0.86858577 -3.1022007 -11.865223 0 1219400 -11.865224 -11.865224 0.059990635 0.026699688 0.10312083 0.05015139 -11.865224 0 1219500 -11.865224 -11.865224 0.0082685641 0.00023144583 -0.0052963036 0.02987055 -11.865224 0 1219565 -11.865224 -11.865224 -1.1241004e-07 6.1820661e-05 -0.00018272606 0.00012056817 -11.865224 0 Loop time of 0.548068 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8644037806 -11.8652241373 -11.8652241373 Force two-norm initial, final = 0.136585 4.37209e-07 Force max component initial, final = 0.127741 1.00642e-07 Final line search alpha, max atom move = 0.5 5.03209e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46529 | 0.46529 | 0.46529 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.89 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.07 Other | | 0.06101 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219565 -11.858529 -11.858529 78.143162 -14.17818 3.4504605 245.15721 -11.858529 0 1219600 -11.85911 -11.85911 -2.7690333 -4.2430752 -2.4852989 -1.5787258 -11.85911 0 1219700 -11.85915 -11.85915 -2.7465445 -2.4159444 -3.8613356 -1.9623534 -11.85915 0 1219800 -11.859151 -11.859151 -0.16567418 -0.091955501 -0.17784452 -0.22722252 -11.859151 0 1219900 -11.859151 -11.859151 -0.099917375 -0.098777673 -0.14155856 -0.059415895 -11.859151 0 1220000 -11.859151 -11.859151 0.001729814 0.0056568051 -0.0031020152 0.002634652 -11.859151 0 1220005 -11.859151 -11.859151 -0.00074964465 -0.00021760132 0.0021355588 -0.0041668915 -11.859151 0 Loop time of 1.35246 on 1 procs for 440 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8585293622 -11.8591512562 -11.8591512562 Force two-norm initial, final = 0.118065 3.37047e-06 Force max component initial, final = 0.110419 1.87676e-06 Final line search alpha, max atom move = 1 1.87676e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042725 | 0.042725 | 0.042725 | 0.0 | 3.16 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.03 Other | | 0.1143 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220005 -11.853633 -11.853633 64.962594 -15.023825 3.4529651 206.45864 -11.853633 0 1220100 -11.854076 -11.854076 1.7759983 -4.2716926 8.0469223 1.5527652 -11.854076 0 1220200 -11.854077 -11.854077 0.16985256 0.2507879 -0.1006459 0.35941569 -11.854077 0 1220300 -11.854077 -11.854077 0.0098185421 -0.013946859 0.031102767 0.012299718 -11.854077 0 1220400 -11.854077 -11.854077 -5.8577127e-05 -0.00021333871 -0.00062893923 0.00066654656 -11.854077 0 1220500 -11.854077 -11.854077 -1.322959e-05 -2.4595676e-05 -1.3270813e-05 -1.8222821e-06 -11.854077 0 1220585 -11.854077 -11.854077 1.5405754e-06 3.2439183e-06 -2.549244e-06 3.9270518e-06 -11.854077 0 Loop time of 1.11318 on 1 procs for 580 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 = -11.8536325403 -11.8540771969 -11.8540771969 Force two-norm initial, final = 0.0994358 2.73379e-09 Force max component initial, final = 0.0930321 1.76956e-09 Final line search alpha, max atom move = 1 1.76956e-09 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92154 | 0.92154 | 0.92154 | 0.0 | 82.78 Neigh | 0.0097368 | 0.0097368 | 0.0097368 | 0.0 | 0.87 Comm | 0.04208 | 0.04208 | 0.04208 | 0.0 | 3.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.1391 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 8 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 : 1220585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220585 -11.849672 -11.849672 52.745668 -13.136429 3.2445055 168.12893 -11.849672 0 1220600 -11.849925 -11.849925 3.189869 9.6518339 -5.9412575 5.8590306 -11.849925 0 1220700 -11.84997 -11.84997 -0.020024742 -0.15824011 0.071971932 0.026193951 -11.84997 0 1220800 -11.84997 -11.84997 0.0099386536 0.012810391 0.0051534678 0.011852102 -11.84997 0 1220900 -11.84997 -11.84997 0.00051796837 -0.0037326398 0.0017908908 0.0034956541 -11.84997 0 1221000 -11.84997 -11.84997 -6.8012182e-05 4.0540828e-05 -0.00058507977 0.00034050239 -11.84997 0 1221011 -11.84997 -11.84997 0.00024081515 0.00026161805 0.00030110696 0.00015972045 -11.84997 0 Loop time of 1.37442 on 1 procs for 426 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 = -11.8496721986 -11.849969932 -11.849969932 Force two-norm initial, final = 0.080934 1.96916e-07 Force max component initial, final = 0.0757902 1.35775e-07 Final line search alpha, max atom move = 1 1.35775e-07 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046136 | 0.046136 | 0.046136 | 0.0 | 3.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.03 Other | | 0.1713 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221011 -11.846615 -11.846615 39.070728 -13.213246 1.8295978 128.59583 -11.846615 0 1221100 -11.846794 -11.846794 -1.3776234 -2.1655023 -0.49925878 -1.4681092 -11.846794 0 1221200 -11.846794 -11.846794 -0.099661173 -0.28391744 -0.20770359 0.19263751 -11.846794 0 1221300 -11.846794 -11.846794 -0.021244016 -0.019397407 0.0041640497 -0.048498691 -11.846794 0 1221400 -11.846794 -11.846794 1.2802463e-05 0.0012978258 -0.001857922 0.00059850361 -11.846794 0 1221470 -11.846794 -11.846794 1.7677667e-05 6.5213939e-06 6.3844165e-05 -1.7332558e-05 -11.846794 0 Loop time of 0.782124 on 1 procs for 459 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 = -11.846615492 -11.846794426 -11.846794426 Force two-norm initial, final = 0.0620547 3.77004e-08 Force max component initial, final = 0.0579883 2.87961e-08 Final line search alpha, max atom move = 1 2.87961e-08 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67232 | 0.67232 | 0.67232 | 0.0 | 85.96 Neigh | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.26 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 3.45 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.06 Other | | 0.08023 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 2 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 : 1221470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221470 -11.844419 -11.844419 29.183367 -7.8472842 1.9716708 93.425713 -11.844419 0 1221500 -11.844508 -11.844508 0.27131828 -11.939636 6.4180164 6.3355746 -11.844508 0 1221600 -11.844513 -11.844513 -0.65114553 -1.0350515 -1.0392587 0.12087361 -11.844513 0 1221700 -11.844513 -11.844513 -0.17934353 -0.53004864 -0.094511841 0.086529883 -11.844513 0 1221800 -11.844513 -11.844513 -0.12063026 -0.28943127 0.076719842 -0.14917933 -11.844513 0 1221900 -11.844513 -11.844513 0.032594917 -0.019027681 0.08944303 0.027369401 -11.844513 0 1222000 -11.844513 -11.844513 0.035610578 0.0041968939 0.0636427 0.038992141 -11.844513 0 1222100 -11.844513 -11.844513 0.0029555778 -0.0039164201 0.0095144133 0.0032687403 -11.844513 0 1222176 -11.844513 -11.844513 9.682409e-07 5.0551771e-06 3.2915218e-05 -3.5065673e-05 -11.844513 0 Loop time of 1.50723 on 1 procs for 706 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8444188358 -11.8445133711 -11.8445133711 Force two-norm initial, final = 0.0449467 4.01948e-07 Force max component initial, final = 0.0421396 9.30766e-08 Final line search alpha, max atom move = 0.5 4.65383e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055517 | 0.055517 | 0.055517 | 0.0 | 3.68 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.05 Other | | 0.1616 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222176 -11.843054 -11.843054 17.890381 -5.8260626 1.6768519 57.820355 -11.843054 0 1222200 -11.843088 -11.843088 0.74184864 3.1876742 -5.009284 4.0471558 -11.843088 0 1222300 -11.843091 -11.843091 -0.3756678 -0.87248714 0.036484034 -0.29100028 -11.843091 0 1222400 -11.843091 -11.843091 -0.087110842 -0.071891632 -0.049617695 -0.1398232 -11.843091 0 1222500 -11.843091 -11.843091 -0.0010606816 0.002170502 -0.0038157222 -0.0015368245 -11.843091 0 1222551 -11.843091 -11.843091 4.0346626e-07 -3.7279477e-05 -2.8126595e-05 6.6616471e-05 -11.843091 0 Loop time of 0.640559 on 1 procs for 375 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8430537935 -11.8430905811 -11.8430905811 Force two-norm initial, final = 0.02785 7.6807e-08 Force max component initial, final = 0.0260848 3.00531e-08 Final line search alpha, max atom move = 0.5 1.50266e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54029 | 0.54029 | 0.54029 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 3.88 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.07 Other | | 0.07484 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222551 -11.842504 -11.842504 7.0151591 -1.8313934 0.13402782 22.742843 -11.842504 0 1222600 -11.84251 -11.84251 -1.3337129 -2.0133495 -0.83895496 -1.1488343 -11.84251 0 1222700 -11.84251 -11.84251 -0.083661874 -0.070668379 -0.2404792 0.060161957 -11.84251 0 1222800 -11.84251 -11.84251 0.01972459 0.022969962 -0.018686644 0.054890452 -11.84251 0 1222900 -11.84251 -11.84251 0.0021033527 0.00095756097 0.0029507749 0.0024017223 -11.84251 0 1223000 -11.84251 -11.84251 0.00016018251 0.00015110918 0.00018893943 0.00014049891 -11.84251 0 1223016 -11.84251 -11.84251 9.8302872e-05 0.00022206795 0.00025866997 -0.0001858293 -11.84251 0 Loop time of 1.07138 on 1 procs for 465 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 = -11.8425041819 -11.8425102352 -11.8425102352 Force two-norm initial, final = 0.0109653 1.75782e-07 Force max component initial, final = 0.0102613 1.16715e-07 Final line search alpha, max atom move = 1 1.16715e-07 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91206 | 0.91206 | 0.91206 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057998 | 0.057998 | 0.057998 | 0.0 | 5.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.1007 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1223016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223016 -11.842766 -11.842766 -2.0397635 2.5741525 0.34357743 -9.0370203 -11.842766 0 1223100 -11.842768 -11.842768 -0.028100282 -0.052060752 -0.10785687 0.07561677 -11.842768 0 1223200 -11.842768 -11.842768 0.00097279334 0.0016690447 0.00052522821 0.00072410707 -11.842768 0 1223300 -11.842768 -11.842768 -3.3242177e-07 4.9223613e-06 -3.9950806e-06 -1.924546e-06 -11.842768 0 1223371 -11.842768 -11.842768 -9.971669e-09 4.3546187e-08 -1.2825386e-08 -6.0635808e-08 -11.842768 0 Loop time of 0.912873 on 1 procs for 355 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8427664682 -11.8427675086 -11.8427675086 Force two-norm initial, final = 0.00452403 7.06944e-10 Force max component initial, final = 0.00407761 2.09905e-10 Final line search alpha, max atom move = 0.5 1.04953e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74031 | 0.74031 | 0.74031 | 0.0 | 81.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049216 | 0.049216 | 0.049216 | 0.0 | 5.39 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.05 Other | | 0.1228 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223371 -11.843837 -11.843837 -13.380295 3.3137835 -0.89283215 -42.561838 -11.843837 0 1223400 -11.843856 -11.843856 -6.0825741 -5.0969813 -4.0764478 -9.0742933 -11.843856 0 1223500 -11.843858 -11.843858 0.25049976 0.3823395 0.37778128 -0.0086214941 -11.843858 0 1223600 -11.843858 -11.843858 0.063139153 -0.012891334 -0.0416934 0.24400219 -11.843858 0 1223700 -11.843858 -11.843858 -0.043209853 -0.063718202 -0.06640579 0.00049443164 -11.843858 0 1223800 -11.843858 -11.843858 -0.009205572 -0.019056669 -0.0068582764 -0.0017017709 -11.843858 0 1223900 -11.843858 -11.843858 -0.0028271106 0.00015718113 -0.0061111586 -0.0025273545 -11.843858 0 1223976 -11.843858 -11.843858 0.0011240372 0.0020140224 0.00017956937 0.0011785197 -11.843858 0 Loop time of 1.14468 on 1 procs for 605 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8438368591 -11.8438578729 -11.8438578729 Force two-norm initial, final = 0.0204535 1.11071e-06 Force max component initial, final = 0.0192041 9.08647e-07 Final line search alpha, max atom move = 1 9.08647e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96993 | 0.96993 | 0.96993 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039189 | 0.039189 | 0.039189 | 0.0 | 3.42 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.1347 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 1223976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223976 -11.845731 -11.845731 -22.64657 7.6087951 -1.534713 -74.013791 -11.845731 0 1224000 -11.845788 -11.845788 -1.1340371 7.4346159 -0.99630249 -9.8404246 -11.845788 0 1224100 -11.845796 -11.845796 -1.6704067 -3.2210511 -0.64354158 -1.1466274 -11.845796 0 1224200 -11.845796 -11.845796 -0.24116289 0.020997197 -0.35400741 -0.39047847 -11.845796 0 1224300 -11.845796 -11.845796 -0.0524027 -0.18140458 0.020417297 0.0037791882 -11.845796 0 1224400 -11.845796 -11.845796 -0.020387337 -0.043972649 -0.007187878 -0.010001485 -11.845796 0 1224500 -11.845796 -11.845796 -1.5060248e-05 -1.5158519e-05 -1.2013876e-05 -1.8008349e-05 -11.845796 0 1224600 -11.845796 -11.845796 -1.1533176e-07 1.9811448e-07 2.776676e-07 -8.2177737e-07 -11.845796 0 1224665 -11.845796 -11.845796 9.9208103e-11 3.1038707e-09 -1.6776371e-09 -1.1286094e-09 -11.845796 0 Loop time of 1.51561 on 1 procs for 689 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8457310967 -11.8457961958 -11.8457961958 Force two-norm initial, final = 0.0356586 1.78137e-12 Force max component initial, final = 0.0333922 1.4001e-12 Final line search alpha, max atom move = 1 1.4001e-12 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 2.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.05 Other | | 0.1745 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 1224665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224665 -11.848478 -11.848478 -33.1326 8.3422009 -2.173532 -105.56647 -11.848478 0 1224700 -11.848602 -11.848602 4.5361604 6.4343178 4.688228 2.4859356 -11.848602 0 1224800 -11.848612 -11.848612 -0.51894016 -0.91330245 -0.11824223 -0.52527578 -11.848612 0 1224900 -11.848612 -11.848612 -0.00062205269 -0.00039502837 -0.001940149 0.00046901927 -11.848612 0 1224982 -11.848612 -11.848612 -4.7533494e-06 -7.5443691e-06 1.0116024e-05 -1.6831703e-05 -11.848612 0 Loop time of 0.518099 on 1 procs for 317 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8484777687 -11.8486124369 -11.8486124369 Force two-norm initial, final = 0.0507616 1.25065e-08 Force max component initial, final = 0.04762 7.59258e-09 Final line search alpha, max atom move = 1 7.59258e-09 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42793 | 0.42793 | 0.42793 | 0.0 | 82.60 Neigh | 0.0087829 | 0.0087829 | 0.0087829 | 0.0 | 1.70 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.06 Other | | 0.06069 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 8 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 : 1224982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224982 -11.85211 -11.85211 -43.151 10.302005 -3.3035283 -136.45148 -11.85211 0 1225000 -11.852303 -11.852303 8.5493724 6.9573871 -1.8275357 20.518266 -11.852303 0 1225100 -11.852339 -11.852339 0.39658171 0.090427033 1.11829 -0.018971929 -11.852339 0 1225200 -11.852339 -11.852339 0.015532332 0.093384458 -0.014503697 -0.032283767 -11.852339 0 1225300 -11.852339 -11.852339 0.023371496 0.00971691 0.027569619 0.032827958 -11.852339 0 1225343 -11.852339 -11.852339 -0.001509414 -0.0014801891 -0.0015330452 -0.0015150076 -11.852339 0 Loop time of 1.03204 on 1 procs for 361 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 = -11.8521098187 -11.8523391712 -11.8523391712 Force two-norm initial, final = 0.0656176 1.53794e-06 Force max component initial, final = 0.0615375 6.91192e-07 Final line search alpha, max atom move = 1 6.91192e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89068 | 0.89068 | 0.89068 | 0.0 | 86.30 Neigh | 0.00632 | 0.00632 | 0.00632 | 0.0 | 0.61 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 2.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.1115 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 5 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 : 1225343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225343 -11.856673 -11.856673 -51.240529 12.436053 -1.3606595 -164.79698 -11.856673 0 1225400 -11.857013 -11.857013 -2.2249241 0.70419155 -18.029094 10.65013 -11.857013 0 1225500 -11.857019 -11.857019 0.36117774 0.19697057 0.50036581 0.38619684 -11.857019 0 1225600 -11.857019 -11.857019 0.014083425 0.00057736811 0.0061807887 0.035492117 -11.857019 0 1225700 -11.857019 -11.857019 0.018431444 0.022433319 0.014546513 0.018314499 -11.857019 0 1225800 -11.857019 -11.857019 -0.00029564481 -0.00039371897 -3.477904e-05 -0.00045843641 -11.857019 0 1225900 -11.857019 -11.857019 -2.4817982e-06 -3.9076883e-06 -5.6925384e-06 2.1548322e-06 -11.857019 0 1226000 -11.857019 -11.857019 -8.1045438e-09 9.2967823e-09 -2.5412494e-08 -8.1979198e-09 -11.857019 0 1226098 -11.857019 -11.857019 2.8112222e-10 9.3523273e-10 1.2189214e-09 -1.3107875e-09 -11.857019 0 Loop time of 1.96349 on 1 procs for 755 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8566731302 -11.8570191229 -11.8570191229 Force two-norm initial, final = 0.0793476 9.73751e-13 Force max component initial, final = 0.0742983 5.90966e-13 Final line search alpha, max atom move = 1 5.90966e-13 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6559 | 1.6559 | 1.6559 | 0.0 | 84.33 Neigh | 0.011253 | 0.011253 | 0.011253 | 0.0 | 0.57 Comm | 0.095174 | 0.095174 | 0.095174 | 0.0 | 4.85 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.2002 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 8 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 : 1226098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226098 -11.8622 -11.8622 -61.744901 11.457926 -2.2340386 -194.45859 -11.8622 0 1226100 -11.862235 -11.862235 -46.750254 -74.657764 -70.243697 4.6506984 -11.862235 0 1226200 -11.862686 -11.862686 -0.19153496 0.012848364 -0.39162151 -0.19583174 -11.862686 0 1226300 -11.862688 -11.862688 0.37612484 0.3702098 0.52214868 0.23601603 -11.862688 0 1226400 -11.862688 -11.862688 -0.04638533 -0.071310808 -0.046961894 -0.020883288 -11.862688 0 1226500 -11.862688 -11.862688 0.0017544781 -0.01183061 0.051203611 -0.034109566 -11.862688 0 1226600 -11.862688 -11.862688 0.0015017863 0.0013822158 0.001221284 0.0019018592 -11.862688 0 1226700 -11.862688 -11.862688 -9.9788138e-07 1.7423973e-05 -2.5979888e-05 5.5622715e-06 -11.862688 0 1226753 -11.862688 -11.862688 -1.5994991e-07 3.8052001e-07 -9.3768165e-07 7.7311912e-08 -11.862688 0 Loop time of 2.15884 on 1 procs for 655 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8621997209 -11.8626883623 -11.8626883623 Force two-norm initial, final = 0.0935487 5.02733e-10 Force max component initial, final = 0.087639 4.22432e-10 Final line search alpha, max atom move = 1 4.22432e-10 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7211 | 1.7211 | 1.7211 | 0.0 | 79.72 Neigh | 0.096618 | 0.096618 | 0.096618 | 0.0 | 4.48 Comm | 0.086535 | 0.086535 | 0.086535 | 0.0 | 4.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.03 Other | | 0.2537 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 26 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 : 1226753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226753 -11.868705 -11.868705 -71.853416 9.6615436 -3.6442274 -221.57756 -11.868705 0 1226800 -11.869318 -11.869318 -1.1178351 -4.3445106 7.9062886 -6.9152834 -11.869318 0 1226900 -11.869352 -11.869352 1.2250983 -0.77720364 2.8390552 1.6134434 -11.869352 0 1227000 -11.869353 -11.869353 0.79919747 0.10787828 0.30647868 1.9832355 -11.869353 0 1227100 -11.869353 -11.869353 0.024460364 0.089324612 -0.089177029 0.073233508 -11.869353 0 1227200 -11.869353 -11.869353 -0.0024806994 -0.0029596384 -0.0039479826 -0.00053447731 -11.869353 0 1227201 -11.869353 -11.869353 0.0046852234 0.0073359005 0.0041146178 0.0026051521 -11.869353 0 Loop time of 0.919298 on 1 procs for 448 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8687051386 -11.8693529723 -11.8693529723 Force two-norm initial, final = 0.106596 4.86078e-06 Force max component initial, final = 0.0998179 3.30287e-06 Final line search alpha, max atom move = 1 3.30287e-06 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78491 | 0.78491 | 0.78491 | 0.0 | 85.38 Neigh | 0.027192 | 0.027192 | 0.027192 | 0.0 | 2.96 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 3.24 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.05 Other | | 0.07679 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 23 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 : 1227201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227201 -11.876161 -11.876161 -81.298089 6.8011946 -3.4829976 -247.21246 -11.876161 0 1227300 -11.876969 -11.876969 -1.2417516 -4.8503201 -4.0220769 5.1471422 -11.876969 0 1227400 -11.876973 -11.876973 -0.1369413 -0.3745465 0.082683125 -0.11896053 -11.876973 0 1227500 -11.876973 -11.876973 -0.085246535 -0.061504689 -0.09494593 -0.099288987 -11.876973 0 1227600 -11.876973 -11.876973 0.0030517379 0.0074644278 -0.0082964208 0.0099872068 -11.876973 0 1227700 -11.876973 -11.876973 5.2349672e-06 8.9525282e-05 0.00022158005 -0.00029540043 -11.876973 0 1227800 -11.876973 -11.876973 -1.1662428e-06 -8.785055e-06 7.460534e-07 4.5402731e-06 -11.876973 0 1227900 -11.876973 -11.876973 1.2421819e-07 2.5336654e-07 1.2438546e-07 -5.0974464e-09 -11.876973 0 1227988 -11.876973 -11.876973 2.6153382e-09 6.1240582e-10 3.7491541e-09 3.4844546e-09 -11.876973 0 Loop time of 1.45253 on 1 procs for 787 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8761605766 -11.8769734338 -11.8769734338 Force two-norm initial, final = 0.118834 2.36663e-12 Force max component initial, final = 0.111311 1.68729e-12 Final line search alpha, max atom move = 1 1.68729e-12 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 83.02 Neigh | 0.022141 | 0.022141 | 0.022141 | 0.0 | 1.52 Comm | 0.049946 | 0.049946 | 0.049946 | 0.0 | 3.44 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1735 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 16 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 : 1227988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227988 -11.884443 -11.884443 -86.405219 3.063309 -0.9791521 -261.29981 -11.884443 0 1228000 -11.885204 -11.885204 0.19883046 13.080145 8.0546868 -20.53834 -11.885204 0 1228100 -11.885382 -11.885382 0.067206332 1.2040694 -0.42446627 -0.57798417 -11.885382 0 1228200 -11.885382 -11.885382 -0.062433282 -0.17577293 -0.021787171 0.010260259 -11.885382 0 1228300 -11.885382 -11.885382 0.00097766835 -0.0022071208 0.00044865658 0.0046914693 -11.885382 0 1228343 -11.885382 -11.885382 -2.3458188e-06 1.0732235e-07 0.00035851556 -0.00036566034 -11.885382 0 Loop time of 0.602335 on 1 procs for 355 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8844434675 -11.8853824587 -11.8853824587 Force two-norm initial, final = 0.125842 5.53126e-07 Force max component initial, final = 0.117589 1.64562e-07 Final line search alpha, max atom move = 0.5 8.2281e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49272 | 0.49272 | 0.49272 | 0.0 | 81.80 Neigh | 0.017812 | 0.017812 | 0.017812 | 0.0 | 2.96 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 3.66 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.06929 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 14 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 : 1228343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228343 -11.893216 -11.893216 -89.237134 -4.712114 2.3207426 -265.32003 -11.893216 0 1228400 -11.894172 -11.894172 6.6412504 10.529315 22.627721 -13.233284 -11.894172 0 1228500 -11.894208 -11.894208 -1.2943895 0.39912812 -2.5478152 -1.7344813 -11.894208 0 1228600 -11.894208 -11.894208 -0.18407269 -0.3850883 -0.93949764 0.77236786 -11.894208 0 1228700 -11.894208 -11.894208 -0.089313703 -0.11358691 -0.071957487 -0.082396713 -11.894208 0 1228800 -11.894209 -11.894209 -0.001990199 -0.0056957405 0.0037462603 -0.0040211167 -11.894209 0 1228900 -11.894209 -11.894209 0.0029647628 0.0034254559 0.0020361015 0.003432731 -11.894209 0 1229000 -11.894209 -11.894209 -9.599423e-06 3.4361591e-05 1.6031003e-05 -7.9190863e-05 -11.894209 0 1229049 -11.894209 -11.894209 -2.1119391e-08 7.5474442e-07 1.1913762e-07 -9.3724022e-07 -11.894209 0 Loop time of 1.22757 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8932156356 -11.8942085081 -11.8942085081 Force two-norm initial, final = 0.128032 6.79595e-09 Force max component initial, final = 0.119331 1.3162e-09 Final line search alpha, max atom move = 0.5 6.58101e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 84.83 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 1.79 Comm | 0.042748 | 0.042748 | 0.042748 | 0.0 | 3.48 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1205 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 18 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 : 1229049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229049 -11.901886 -11.901886 -87.295715 -15.165535 6.7003012 -253.42191 -11.901886 0 1229100 -11.902781 -11.902781 -17.078742 -24.701763 -27.846903 1.3124378 -11.902781 0 1229200 -11.9028 -11.9028 0.025352281 1.7530554 -1.4132814 -0.26371724 -11.9028 0 1229300 -11.902801 -11.902801 0.21241072 0.42935973 0.72626595 -0.5183935 -11.902801 0 1229400 -11.902801 -11.902801 -0.045505027 -0.055545108 -0.042124344 -0.038845629 -11.902801 0 1229500 -11.902801 -11.902801 0.014882111 0.021154633 0.018278627 0.0052130734 -11.902801 0 1229519 -11.902801 -11.902801 -0.0022070283 0.0016888378 0.0025224421 -0.010832365 -11.902801 0 Loop time of 0.871294 on 1 procs for 470 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9018858027 -11.9028006954 -11.9028006954 Force two-norm initial, final = 0.12264 6.39228e-06 Force max component initial, final = 0.113915 4.86967e-06 Final line search alpha, max atom move = 1 4.86967e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74138 | 0.74138 | 0.74138 | 0.0 | 85.09 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 1.75 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 3.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.0845 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 11 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 : 1229519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229519 -11.909533 -11.909533 -76.320087 -26.865143 15.038946 -217.13406 -11.909533 0 1229600 -11.910198 -11.910198 -0.29493565 -1.1081489 -0.6512571 0.87459898 -11.910198 0 1229700 -11.910199 -11.910199 0.15866837 0.067921015 0.21821145 0.18987265 -11.910199 0 1229800 -11.910199 -11.910199 -0.0028118492 -0.0019472481 -0.0014898734 -0.0049984261 -11.910199 0 1229900 -11.910199 -11.910199 0.00039628616 -0.00013275416 0.0011359504 0.0001856622 -11.910199 0 1230000 -11.910199 -11.910199 1.1724779e-06 1.6726813e-06 8.0969401e-07 1.0350584e-06 -11.910199 0 1230100 -11.910199 -11.910199 3.3895147e-07 5.6228521e-07 5.6809673e-07 -1.1352754e-07 -11.910199 0 1230177 -11.910199 -11.910199 -8.5845886e-09 -5.0491573e-09 -1.5399319e-09 -1.9164677e-08 -11.910199 0 Loop time of 1.13372 on 1 procs for 658 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 = -11.9095334181 -11.9101990615 -11.9101990615 Force two-norm initial, final = 0.105873 1.07016e-11 Force max component initial, final = 0.0975523 8.61096e-12 Final line search alpha, max atom move = 1 8.61096e-12 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91389 | 0.91389 | 0.91389 | 0.0 | 80.61 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 1.53 Comm | 0.090179 | 0.090179 | 0.090179 | 0.0 | 7.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.1115 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 15 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 : 1230177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230177 -11.914975 -11.914975 -53.193996 -37.527921 26.41812 -148.47219 -11.914975 0 1230200 -11.915257 -11.915257 0.69385979 -3.8165787 2.895392 3.0027661 -11.915257 0 1230300 -11.915286 -11.915286 -1.8896263 -0.74471854 -2.4239504 -2.5002101 -11.915286 0 1230400 -11.915286 -11.915286 0.082871941 0.076512622 0.2145663 -0.0424631 -11.915286 0 1230500 -11.915286 -11.915286 -0.0072332697 -0.016292801 0.035056134 -0.040463142 -11.915286 0 1230600 -11.915286 -11.915286 -0.00093280738 -0.0023005942 -0.0012704799 0.00077265196 -11.915286 0 1230700 -11.915286 -11.915286 0.00012459761 0.00054356475 0.00025180578 -0.0004215777 -11.915286 0 1230799 -11.915286 -11.915286 -3.4997116e-05 0.00030665448 0.00021659969 -0.00062824551 -11.915286 0 Loop time of 0.996324 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 = -11.9149746368 -11.915286168 -11.915286168 Force two-norm initial, final = 0.0748647 3.86767e-07 Force max component initial, final = 0.0666755 2.82151e-07 Final line search alpha, max atom move = 1 2.82151e-07 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84148 | 0.84148 | 0.84148 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 3.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.1151 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1230799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230799 -11.917247 -11.917247 -22.852307 -48.094228 39.354651 -59.817345 -11.917247 0 1230800 -11.917252 -11.917252 18.006391 8.3225475 28.935599 16.761025 -11.917252 0 1230900 -11.917297 -11.917297 -0.1606495 -0.081178357 -0.61532464 0.21455449 -11.917297 0 1231000 -11.917297 -11.917297 -0.062762762 -0.12144813 0.057064994 -0.12390515 -11.917297 0 1231100 -11.917297 -11.917297 -0.0016102487 0.0016825431 -0.0036061391 -0.0029071502 -11.917297 0 1231200 -11.917297 -11.917297 -0.00253119 -0.0023840793 -0.0047308207 -0.00047866997 -11.917297 0 1231300 -11.917297 -11.917297 -4.4493309e-05 -3.9939279e-05 -4.9347771e-05 -4.4192878e-05 -11.917297 0 1231400 -11.917297 -11.917297 -6.0407362e-08 -1.0291735e-07 2.027869e-08 -9.8583426e-08 -11.917297 0 1231403 -11.917297 -11.917297 -1.6679618e-08 -1.2663389e-08 -2.376847e-08 -1.3606997e-08 -11.917297 0 Loop time of 1.25433 on 1 procs for 604 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9172469265 -11.9172974456 -11.9172974456 Force two-norm initial, final = 0.0402252 1.73073e-11 Force max component initial, final = 0.026855 1.0668e-11 Final line search alpha, max atom move = 1 1.0668e-11 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038183 | 0.038183 | 0.038183 | 0.0 | 3.04 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.1383 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1231403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231403 -11.91623 -11.91623 9.6444213 -52.622773 49.347689 32.208348 -11.91623 0 1231500 -11.91625 -11.91625 0.08967261 -0.31687808 0.43659447 0.14930145 -11.91625 0 1231600 -11.91625 -11.91625 0.02566506 0.0044764827 0.043260267 0.02925843 -11.91625 0 1231700 -11.91625 -11.91625 0.00010892206 -0.00027290682 0.00017307007 0.00042660293 -11.91625 0 1231758 -11.91625 -11.91625 -8.0194909e-09 4.5635146e-08 3.341201e-07 -4.0381372e-07 -11.91625 0 Loop time of 0.521407 on 1 procs for 355 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 = -11.9162301158 -11.9162496927 -11.9162496927 Force two-norm initial, final = 0.0360246 3.96854e-09 Force max component initial, final = 0.0236222 8.09389e-10 Final line search alpha, max atom move = 0.5 4.04695e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 3.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.07 Other | | 0.05872 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1231758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231758 -11.912745 -11.912745 37.134418 -50.144866 54.273771 107.27435 -11.912745 0 1231800 -11.912891 -11.912891 2.1810157 8.9680882 9.6937651 -12.118806 -11.912891 0 1231900 -11.912896 -11.912896 -0.33163429 0.30765526 -1.0624079 -0.24015019 -11.912896 0 1232000 -11.912896 -11.912896 -0.026500706 -0.12389022 0.081161845 -0.03677374 -11.912896 0 1232100 -11.912897 -11.912897 -0.0015564549 0.0080085283 -0.011520033 -0.0011578596 -11.912897 0 1232139 -11.912897 -11.912897 -8.7685468e-05 -9.9656545e-05 -0.00016719386 3.7940023e-06 -11.912897 0 Loop time of 0.709527 on 1 procs for 381 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9127447209 -11.9128965008 -11.9128965008 Force two-norm initial, final = 0.0618406 1.6721e-07 Force max component initial, final = 0.0481577 7.50585e-08 Final line search alpha, max atom move = 0.5 3.75293e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60661 | 0.60661 | 0.60661 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.07898 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232139 -11.916918 -11.916918 -44.894201 -8.7191699 -1.9114482 -124.05198 -11.916918 0 1232200 -11.91713 -11.91713 1.6338565 1.073188 5.6096764 -1.7812947 -11.91713 0 1232300 -11.917133 -11.917133 -0.050627022 0.27085612 -0.1946489 -0.22808829 -11.917133 0 1232400 -11.917133 -11.917133 -0.058343501 -0.12463258 -0.12744574 0.077047826 -11.917133 0 1232500 -11.917133 -11.917133 0.0015599485 -0.00010509129 -0.0035468499 0.0083317867 -11.917133 0 1232600 -11.917133 -11.917133 7.0954596e-05 -7.3518833e-05 0.0003652855 -7.8902876e-05 -11.917133 0 1232610 -11.917133 -11.917133 0.00035710816 0.00030086901 0.00062003067 0.0001504248 -11.917133 0 Loop time of 1.12893 on 1 procs for 471 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9169179566 -11.917132582 -11.917132582 Force two-norm initial, final = 0.0602957 3.18047e-07 Force max component initial, final = 0.0556995 2.78315e-07 Final line search alpha, max atom move = 1 2.78315e-07 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98536 | 0.98536 | 0.98536 | 0.0 | 87.28 Neigh | 0.0088336 | 0.0088336 | 0.0088336 | 0.0 | 0.78 Comm | 0.030277 | 0.030277 | 0.030277 | 0.0 | 2.68 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.1038 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 1232610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232610 -11.912791 -11.912791 46.922874 -51.431637 59.579847 132.62041 -11.912791 0 1232700 -11.913015 -11.913015 1.3514517 0.11808074 0.16726479 3.7690094 -11.913015 0 1232800 -11.913015 -11.913015 -0.16051142 -0.17722354 -0.09997813 -0.20433259 -11.913015 0 1232900 -11.913015 -11.913015 -7.6702057e-05 -0.0094511275 0.0077647499 0.0014562715 -11.913015 0 1233000 -11.913015 -11.913015 0.00017607884 -0.00030266929 -9.5091684e-05 0.0009259975 -11.913015 0 1233100 -11.913015 -11.913015 5.9373361e-05 3.9581256e-05 7.1428885e-05 6.7109941e-05 -11.913015 0 1233200 -11.913015 -11.913015 3.6926677e-07 5.5442806e-07 4.8799365e-07 6.5378614e-08 -11.913015 0 1233300 -11.913015 -11.913015 2.1892585e-08 4.4541785e-08 3.0541721e-08 -9.4057527e-09 -11.913015 0 1233345 -11.913015 -11.913015 1.7704566e-07 1.3287836e-07 1.0714065e-07 2.9111796e-07 -11.913015 0 Loop time of 1.43143 on 1 procs for 735 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9127910532 -11.9130154762 -11.9130154762 Force two-norm initial, final = 0.0734899 1.60463e-10 Force max component initial, final = 0.0595326 1.30673e-10 Final line search alpha, max atom move = 1 1.30673e-10 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049604 | 0.049604 | 0.049604 | 0.0 | 3.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1699 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233345 -11.908023 -11.908023 56.189329 -44.02801 55.844269 156.75173 -11.908023 0 1233400 -11.90831 -11.90831 4.7242154 4.4837807 3.6733951 6.0154704 -11.90831 0 1233500 -11.908316 -11.908316 1.2316083 2.0980745 0.90659065 0.69015974 -11.908316 0 1233600 -11.908316 -11.908316 0.17461515 0.12281733 -0.14028255 0.54131067 -11.908316 0 1233700 -11.908316 -11.908316 0.039393124 0.040260417 0.034576451 0.043342503 -11.908316 0 1233751 -11.908316 -11.908316 -8.1041747e-05 -0.0013351777 5.4096187e-05 0.0010379562 -11.908316 0 Loop time of 1.4369 on 1 procs for 406 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9080227718 -11.9083161257 -11.9083161257 Force two-norm initial, final = 0.0823466 1.18298e-06 Force max component initial, final = 0.0703812 5.99752e-07 Final line search alpha, max atom move = 1 5.99752e-07 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041122 | 0.041122 | 0.041122 | 0.0 | 2.86 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.04 Other | | 0.1782 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233751 -11.903467 -11.903467 55.205248 -36.663624 48.130994 154.14838 -11.903467 0 1233800 -11.903737 -11.903737 -0.026019384 -1.0386978 0.41936249 0.5412772 -11.903737 0 1233900 -11.903746 -11.903746 0.071266437 -0.035677739 0.32078033 -0.071303281 -11.903746 0 1234000 -11.903746 -11.903746 0.0035057184 0.0014033151 0.008658585 0.00045525523 -11.903746 0 1234100 -11.903746 -11.903746 0.00085218561 0.0015343557 -0.00049211663 0.0015143177 -11.903746 0 1234106 -11.903746 -11.903746 -3.7499494e-07 6.8209158e-06 -1.3026673e-06 -6.6432333e-06 -11.903746 0 Loop time of 0.690116 on 1 procs for 355 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9034671558 -11.9037456894 -11.9037456894 Force two-norm initial, final = 0.0793574 8.11392e-08 Force max component initial, final = 0.0692311 1.82955e-08 Final line search alpha, max atom move = 0.5 9.14775e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57659 | 0.57659 | 0.57659 | 0.0 | 83.55 Neigh | 0.022768 | 0.022768 | 0.022768 | 0.0 | 3.30 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.06 Other | | 0.067 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 6 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 : 1234106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234106 -11.89953 -11.89953 47.535849 -29.832126 38.786069 133.6536 -11.89953 0 1234200 -11.899741 -11.899741 -0.86868256 3.5445468 -1.1497327 -5.0008618 -11.899741 0 1234300 -11.899743 -11.899743 -0.14513685 -0.10344387 0.87446085 -1.2064275 -11.899743 0 1234400 -11.899743 -11.899743 0.22109816 -0.0029615274 0.35945459 0.30680143 -11.899743 0 1234500 -11.899743 -11.899743 0.012280116 -0.019842295 -0.035264994 0.091947637 -11.899743 0 1234600 -11.899743 -11.899743 6.7562875e-05 -0.00066035369 -0.00062461474 0.0014876571 -11.899743 0 1234700 -11.899743 -11.899743 1.1986421e-05 -9.3724815e-05 6.5702595e-05 6.3981482e-05 -11.899743 0 1234800 -11.899743 -11.899743 1.3194827e-05 -5.6103445e-06 2.355226e-05 2.1642567e-05 -11.899743 0 1234812 -11.899743 -11.899743 -1.278411e-08 2.0043482e-07 -1.5996344e-07 -7.8823712e-08 -11.899743 0 Loop time of 1.24369 on 1 procs for 706 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8995300931 -11.8997427393 -11.8997427393 Force two-norm initial, final = 0.0683393 1.12527e-09 Force max component initial, final = 0.0600429 2.7487e-10 Final line search alpha, max atom move = 0.5 1.37435e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047136 | 0.047136 | 0.047136 | 0.0 | 3.79 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.07 Other | | 0.1439 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234812 -11.896425 -11.896425 39.268916 -20.341302 30.358223 107.78983 -11.896425 0 1234900 -11.896561 -11.896561 0.114752 0.3488421 -0.1532613 0.1486752 -11.896561 0 1235000 -11.896561 -11.896561 0.019116882 0.036714304 -0.026855873 0.047492214 -11.896561 0 1235100 -11.896561 -11.896561 0.0038044966 0.0017138577 0.0072169705 0.0024826616 -11.896561 0 1235200 -11.896561 -11.896561 -0.00051807221 0.000469695 -0.00071606971 -0.0013078419 -11.896561 0 1235300 -11.896561 -11.896561 -0.00047526398 -0.0002769078 -0.00064214218 -0.00050674197 -11.896561 0 1235319 -11.896561 -11.896561 0.00046750347 0.00020261025 0.00062777722 0.00057212295 -11.896561 0 Loop time of 1.1918 on 1 procs for 507 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8964247507 -11.8965613089 -11.8965613089 Force two-norm initial, final = 0.0545986 4.11093e-07 Force max component initial, final = 0.0484355 2.82142e-07 Final line search alpha, max atom move = 1 2.82142e-07 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96442 | 0.96442 | 0.96442 | 0.0 | 80.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.1932 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235319 -11.894263 -11.894263 26.170941 -15.526991 19.658905 74.380909 -11.894263 0 1235400 -11.89433 -11.89433 0.073950558 0.12694848 0.010937254 0.083965939 -11.89433 0 1235500 -11.89433 -11.89433 -0.020277305 -0.0013460313 -0.032332982 -0.027152903 -11.89433 0 1235600 -11.89433 -11.89433 0.00017443981 -0.0027592303 0.001797237 0.0014853127 -11.89433 0 1235700 -11.89433 -11.89433 2.2938878e-05 3.8118581e-05 2.7024676e-05 3.673378e-06 -11.89433 0 1235800 -11.89433 -11.89433 1.9497848e-06 4.6347983e-06 6.3761859e-06 -5.1616298e-06 -11.89433 0 1235802 -11.89433 -11.89433 1.323748e-07 -9.8307899e-07 1.65054e-07 1.2151494e-06 -11.89433 0 Loop time of 0.950968 on 1 procs for 483 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 = -11.8942632157 -11.8943298743 -11.8943298743 Force two-norm initial, final = 0.0376899 1.38805e-09 Force max component initial, final = 0.03343 5.46132e-10 Final line search alpha, max atom move = 1 5.46132e-10 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79123 | 0.79123 | 0.79123 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045561 | 0.045561 | 0.045561 | 0.0 | 4.79 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.1135 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235802 -11.893092 -11.893092 13.501268 -8.5162705 9.3939307 39.626144 -11.893092 0 1235900 -11.893112 -11.893112 0.41942114 -0.16418992 0.41787997 1.0045734 -11.893112 0 1236000 -11.893112 -11.893112 0.12906719 0.13848145 -0.030360288 0.2790804 -11.893112 0 1236100 -11.893112 -11.893112 0.034563537 0.033353709 0.056245054 0.014091847 -11.893112 0 1236200 -11.893112 -11.893112 0.0020206379 0.0018893536 0.0019363201 0.0022362399 -11.893112 0 1236300 -11.893112 -11.893112 2.2763409e-06 0.00016909139 -0.00023305343 7.079107e-05 -11.893112 0 1236400 -11.893112 -11.893112 -1.3015438e-06 -1.2827754e-06 -1.6938489e-06 -9.2800711e-07 -11.893112 0 1236492 -11.893112 -11.893112 -1.2426695e-09 -5.6023522e-08 8.0896934e-08 -2.8601421e-08 -11.893112 0 Loop time of 1.08513 on 1 procs for 690 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 = -11.8930922122 -11.8931119649 -11.8931119649 Force two-norm initial, final = 0.02004 4.64953e-11 Force max component initial, final = 0.0178122 3.63661e-11 Final line search alpha, max atom move = 1 3.63661e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91422 | 0.91422 | 0.91422 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040909 | 0.040909 | 0.040909 | 0.0 | 3.77 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.07 Other | | 0.1291 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236492 -11.892927 -11.892927 2.2560212 -1.2475318 1.6602286 6.3553667 -11.892927 0 1236500 -11.892927 -11.892927 -0.025832616 -0.15947932 0.12024889 -0.038267413 -11.892927 0 1236600 -11.892927 -11.892927 0.011574974 0.019271956 -0.005326081 0.020779045 -11.892927 0 1236700 -11.892927 -11.892927 -0.0041756919 -0.003202326 -0.0056934147 -0.0036313349 -11.892927 0 1236800 -11.892927 -11.892927 2.3719456e-05 -7.8570979e-05 0.00020821831 -5.8488962e-05 -11.892927 0 1236900 -11.892927 -11.892927 6.8155611e-07 8.6352992e-06 2.8119385e-06 -9.4025694e-06 -11.892927 0 1236908 -11.892927 -11.892927 -5.9357272e-08 -2.5059629e-08 -3.328734e-07 1.7986122e-07 -11.892927 0 Loop time of 0.682173 on 1 procs for 416 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8929266474 -11.8929271617 -11.8929271617 Force two-norm initial, final = 0.00321922 1.44867e-09 Force max component initial, final = 0.00285699 4.28067e-10 Final line search alpha, max atom move = 0.5 2.14033e-10 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56972 | 0.56972 | 0.56972 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 3.69 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.07 Other | | 0.08671 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236908 -11.893771 -11.893771 -9.186966 4.9725716 -5.5817862 -26.951683 -11.893771 0 1237000 -11.893779 -11.893779 0.53131979 0.5730747 0.79959304 0.22129164 -11.893779 0 1237100 -11.89378 -11.89378 0.45939327 0.43178645 0.81194902 0.13444432 -11.89378 0 1237200 -11.89378 -11.89378 0.13609347 0.11821744 0.22565011 0.064412866 -11.89378 0 1237300 -11.89378 -11.89378 -0.0022270839 0.019728908 0.0021963399 -0.0286065 -11.89378 0 1237317 -11.89378 -11.89378 -0.00012064645 -0.0028470227 -0.0061916388 0.0086767222 -11.89378 0 Loop time of 0.734696 on 1 procs for 409 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 = -11.8937705047 -11.8937796189 -11.8937796189 Force two-norm initial, final = 0.0134498 5.008e-06 Force max component initial, final = 0.012116 3.9006e-06 Final line search alpha, max atom move = 1 3.9006e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61081 | 0.61081 | 0.61081 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036687 | 0.036687 | 0.036687 | 0.0 | 4.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.06 Other | | 0.08666 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 1237317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237317 -11.895616 -11.895616 -20.562287 13.103331 -15.586411 -59.203781 -11.895616 0 1237400 -11.895661 -11.895661 -0.099646531 -0.16694984 -0.12622902 -0.0057607282 -11.895661 0 1237500 -11.895661 -11.895661 -0.013545765 -0.0034566904 -0.023000733 -0.014179872 -11.895661 0 1237600 -11.895661 -11.895661 -2.0059143e-05 -0.00013413029 -8.5499496e-05 0.00015945235 -11.895661 0 1237671 -11.895661 -11.895661 2.1219096e-08 2.7352186e-08 4.7544592e-07 -4.3914081e-07 -11.895661 0 Loop time of 0.56562 on 1 procs for 354 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 = -11.895616185 -11.8956607947 -11.8956607947 Force two-norm initial, final = 0.0300248 1.21721e-09 Force max component initial, final = 0.0266134 2.95978e-10 Final line search alpha, max atom move = 1 2.95978e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48054 | 0.48054 | 0.48054 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.07 Other | | 0.0634 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237671 -11.89842 -11.89842 -31.46564 17.966813 -23.631024 -88.732708 -11.89842 0 1237700 -11.898517 -11.898517 1.3250334 -0.19354168 0.97907072 3.1895711 -11.898517 0 1237800 -11.898522 -11.898522 -0.79906401 -0.27750968 -0.91342818 -1.2062542 -11.898522 0 1237900 -11.898522 -11.898522 0.047161958 -0.017329992 0.089671155 0.069144709 -11.898522 0 1238000 -11.898522 -11.898522 0.00018856819 -0.00031527442 0.0010273895 -0.0001464105 -11.898522 0 1238031 -11.898522 -11.898522 -1.4365143e-06 3.7213401e-05 6.1155588e-06 -4.7638503e-05 -11.898522 0 Loop time of 0.585175 on 1 procs for 360 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8984198899 -11.8985222005 -11.8985222005 Force two-norm initial, final = 0.0449063 1.57285e-07 Force max component initial, final = 0.0398826 3.98271e-08 Final line search alpha, max atom move = 0.5 1.99136e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5051 | 0.5051 | 0.5051 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.06 Other | | 0.05863 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238031 -11.902086 -11.902086 -40.462681 24.381349 -31.776203 -113.99319 -11.902086 0 1238100 -11.902257 -11.902257 4.632433 3.115128 3.3633245 7.4188465 -11.902257 0 1238200 -11.902258 -11.902258 0.030492461 -0.0021507659 0.41629395 -0.3226658 -11.902258 0 1238300 -11.902258 -11.902258 -0.033487581 -0.069014538 -0.017916027 -0.013532177 -11.902258 0 1238400 -11.902258 -11.902258 0.030587617 0.028271235 0.03232292 0.031168695 -11.902258 0 1238500 -11.902258 -11.902258 -3.720691e-05 -3.8327722e-05 -3.0940814e-05 -4.2352194e-05 -11.902258 0 1238600 -11.902258 -11.902258 3.2223688e-06 8.4187208e-07 3.9877813e-06 4.8374529e-06 -11.902258 0 1238700 -11.902258 -11.902258 -5.7968397e-08 4.8140773e-08 1.9006912e-07 -4.1211508e-07 -11.902258 0 1238798 -11.902258 -11.902258 1.7656314e-09 3.9975657e-09 -5.6025756e-10 1.8595862e-09 -11.902258 0 Loop time of 1.52021 on 1 procs for 767 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9020855309 -11.9022583059 -11.9022583059 Force two-norm initial, final = 0.0579829 2.4395e-12 Force max component initial, final = 0.0512274 1.79593e-12 Final line search alpha, max atom move = 1 1.79593e-12 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 4.50 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.1644 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 1238798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238798 -11.906441 -11.906441 -47.330986 30.40478 -39.776789 -132.62095 -11.906441 0 1238800 -11.90646 -11.90646 -31.013526 -60.3969 -36.085869 3.4421902 -11.90646 0 1238900 -11.906679 -11.906679 0.78986651 0.98180903 0.47546466 0.91232583 -11.906679 0 1239000 -11.90668 -11.90668 0.035662009 -0.031928261 0.19860936 -0.059695074 -11.90668 0 1239100 -11.90668 -11.90668 0.00014573877 -0.0037141856 -0.011806328 0.01595773 -11.90668 0 1239200 -11.90668 -11.90668 -0.0014822057 -0.0021363022 -0.0009374147 -0.0013729001 -11.90668 0 1239300 -11.90668 -11.90668 2.6264012e-06 -1.2124193e-05 4.781676e-05 -2.7813364e-05 -11.90668 0 1239400 -11.90668 -11.90668 6.3522108e-06 -6.1174132e-06 9.5211004e-06 1.5652945e-05 -11.90668 0 1239500 -11.90668 -11.90668 -3.642736e-07 -3.8482696e-07 -1.6020904e-07 -5.477848e-07 -11.90668 0 1239504 -11.90668 -11.90668 1.7084009e-09 3.2086532e-08 -8.3997021e-09 -1.8561628e-08 -11.90668 0 Loop time of 1.21255 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9064410256 -11.9066795711 -11.9066795711 Force two-norm initial, final = 0.0679995 1.2774e-10 Force max component initial, final = 0.0595848 2.76522e-11 Final line search alpha, max atom move = 0.5 1.38261e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053975 | 0.053975 | 0.053975 | 0.0 | 4.45 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.1402 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1239504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239504 -11.911153 -11.911153 -50.740055 37.162519 -46.95072 -142.43196 -11.911153 0 1239600 -11.911428 -11.911428 -0.4142393 -0.49848571 -0.57374346 -0.17048872 -11.911428 0 1239700 -11.911428 -11.911428 -0.37846273 -0.42879083 -0.49303176 -0.2135656 -11.911428 0 1239800 -11.911428 -11.911428 -0.11123686 -0.12082246 -0.13981528 -0.073072839 -11.911428 0 1239900 -11.911428 -11.911428 -0.0055329783 0.018433952 -0.02057407 -0.014458818 -11.911428 0 1240000 -11.911428 -11.911428 0.00011406504 0.00024361335 0.00045024299 -0.00035166122 -11.911428 0 1240100 -11.911428 -11.911428 1.3310196e-05 1.0169677e-05 1.8415144e-05 1.1345769e-05 -11.911428 0 1240146 -11.911428 -11.911428 8.9715237e-07 2.3106366e-06 -5.5624167e-06 5.9432372e-06 -11.911428 0 Loop time of 1.22518 on 1 procs for 642 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9111533763 -11.9114279694 -11.9114279694 Force two-norm initial, final = 0.0739112 3.83518e-09 Force max component initial, final = 0.063976 2.66967e-09 Final line search alpha, max atom move = 1 2.66967e-09 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99262 | 0.99262 | 0.99262 | 0.0 | 81.02 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 0.92 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.1808 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 8 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 : 1240146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240146 -11.915649 -11.915649 -47.37662 44.003884 -52.821093 -133.31265 -11.915649 0 1240200 -11.915889 -11.915889 -1.3928737 -0.15485983 -2.0982083 -1.925553 -11.915889 0 1240300 -11.915893 -11.915893 -0.15000139 -0.76309884 -0.33638132 0.64947598 -11.915893 0 1240400 -11.915893 -11.915893 -0.028128777 -0.11581093 -0.18117655 0.21260115 -11.915893 0 1240500 -11.915893 -11.915893 -0.0011380472 -0.0039029092 0.0075425126 -0.0070537451 -11.915893 0 1240600 -11.915893 -11.915893 -0.002872942 -0.0013298202 -0.0050869947 -0.0022020111 -11.915893 0 1240606 -11.915893 -11.915893 0.00047958402 -0.00069918158 0.0048239018 -0.0026859682 -11.915893 0 Loop time of 1.03983 on 1 procs for 460 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9156488608 -11.9158932261 -11.9158932261 Force two-norm initial, final = 0.0714954 2.59362e-06 Force max component initial, final = 0.0598634 2.16588e-06 Final line search alpha, max atom move = 1 2.16588e-06 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90188 | 0.90188 | 0.90188 | 0.0 | 86.73 Neigh | 0.028015 | 0.028015 | 0.028015 | 0.0 | 2.69 Comm | 0.02823 | 0.02823 | 0.02823 | 0.0 | 2.71 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.08112 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 10 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 : 1240606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240606 -11.919046 -11.919046 -34.22855 50.75113 -55.815784 -97.620995 -11.919046 0 1240700 -11.919183 -11.919183 0.77412788 3.9028136 -0.44671774 -1.1337123 -11.919183 0 1240800 -11.919183 -11.919183 0.038539594 0.41300215 0.051122121 -0.34850548 -11.919183 0 1240900 -11.919183 -11.919183 -0.011566515 0.069042072 -0.0034415409 -0.10030008 -11.919183 0 1241000 -11.919184 -11.919184 0.0001520543 0.0082714419 -0.019968399 0.01215312 -11.919184 0 1241100 -11.919184 -11.919184 0.0011703945 0.001152267 0.0011930294 0.0011658872 -11.919184 0 1241200 -11.919184 -11.919184 3.967751e-06 -9.8376814e-06 2.9303376e-05 -7.5624412e-06 -11.919184 0 1241300 -11.919184 -11.919184 -8.4512172e-06 -1.5434978e-05 5.9891825e-06 -1.5907856e-05 -11.919184 0 1241400 -11.919184 -11.919184 1.2127585e-06 1.5886053e-06 1.6638294e-06 3.8584078e-07 -11.919184 0 1241500 -11.919184 -11.919184 3.726695e-07 4.7640258e-07 5.609992e-07 8.0606725e-08 -11.919184 0 1241506 -11.919184 -11.919184 2.5065425e-07 3.8137466e-07 4.3344557e-07 -6.2857466e-08 -11.919184 0 Loop time of 1.54065 on 1 procs for 900 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9190462732 -11.9191835025 -11.9191835025 Force two-norm initial, final = 0.0582253 2.71009e-10 Force max component initial, final = 0.0438252 1.94586e-10 Final line search alpha, max atom move = 1 1.94586e-10 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073354 | 0.073354 | 0.073354 | 0.0 | 4.76 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.06 Other | | 0.1614 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241506 -11.920223 -11.920223 -9.93231 55.674708 -54.333589 -31.138049 -11.920223 0 1241600 -11.920243 -11.920243 -0.064497121 0.1650605 0.047545305 -0.40609717 -11.920243 0 1241700 -11.920243 -11.920243 -0.0016812394 -0.003473899 0.00019745127 -0.0017672706 -11.920243 0 1241800 -11.920243 -11.920243 -2.0579963e-05 -2.6680963e-05 -1.3224577e-05 -2.1834349e-05 -11.920243 0 1241900 -11.920243 -11.920243 1.7934193e-07 1.6584223e-07 2.0082852e-07 1.7135504e-07 -11.920243 0 1242000 -11.920243 -11.920243 2.1596177e-10 -5.7538081e-10 -1.6984474e-10 1.3931109e-09 -11.920243 0 1242012 -11.920243 -11.920243 8.7868357e-10 1.0603301e-09 6.508845e-10 9.2483612e-10 -11.920243 0 Loop time of 0.821796 on 1 procs for 506 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 = -11.9202233102 -11.9202431219 -11.9202431219 Force two-norm initial, final = 0.0381071 7.65534e-13 Force max component initial, final = 0.0249897 4.75802e-13 Final line search alpha, max atom move = 1 4.75802e-13 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69939 | 0.69939 | 0.69939 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 3.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.09095 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1242012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242012 -11.918202 -11.918202 23.677979 57.036855 -48.196938 62.194019 -11.918202 0 1242100 -11.918253 -11.918253 -0.55438281 -0.45762522 -0.5957451 -0.60977813 -11.918253 0 1242200 -11.918253 -11.918253 0.15193773 0.11589212 0.21012814 0.12979293 -11.918253 0 1242300 -11.918253 -11.918253 -0.013743901 -0.015874195 -0.011695853 -0.013661656 -11.918253 0 1242374 -11.918253 -11.918253 4.6644834e-05 2.7331941e-05 6.3454352e-05 4.9148209e-05 -11.918253 0 Loop time of 0.570938 on 1 procs for 362 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9182018201 -11.9182531819 -11.9182531819 Force two-norm initial, final = 0.0450241 1.09284e-06 Force max component initial, final = 0.0279145 2.1772e-07 Final line search alpha, max atom move = 0.5 1.0886e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48589 | 0.48589 | 0.48589 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 3.79 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.07 Other | | 0.06292 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242374 -11.912772 -11.912772 60.172752 51.998099 -37.629345 166.1495 -11.912772 0 1242400 -11.913088 -11.913088 -10.770468 -11.442686 -22.753502 1.8847847 -11.913088 0 1242500 -11.91311 -11.91311 1.832542 -0.52302312 2.4293606 3.5912885 -11.91311 0 1242600 -11.913111 -11.913111 0.087062004 -0.72437296 0.1362676 0.84929138 -11.913111 0 1242700 -11.913111 -11.913111 -0.28049184 -0.33119773 -0.41231489 -0.097962912 -11.913111 0 1242800 -11.913111 -11.913111 -0.013410963 0.0083798718 -0.076147653 0.027534892 -11.913111 0 1242900 -11.913111 -11.913111 0.00021726123 6.5932584e-05 1.5664957e-05 0.00057018614 -11.913111 0 1243000 -11.913111 -11.913111 4.5835517e-06 3.0291819e-05 6.5563959e-06 -2.309756e-05 -11.913111 0 1243100 -11.913111 -11.913111 -6.9165265e-07 -2.2291832e-07 -1.5115926e-06 -3.4044699e-07 -11.913111 0 1243200 -11.913111 -11.913111 -4.0498038e-09 -4.0518461e-09 -5.2816645e-09 -2.8159009e-09 -11.913111 0 1243241 -11.913111 -11.913111 9.3570418e-10 1.382157e-10 1.2001826e-10 2.5488786e-09 -11.913111 0 Loop time of 1.47587 on 1 procs for 867 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 = -11.9127717521 -11.9131107828 -11.9131107828 Force two-norm initial, final = 0.0856415 1.29975e-12 Force max component initial, final = 0.074581 1.14405e-12 Final line search alpha, max atom move = 1 1.14405e-12 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 84.21 Neigh | 0.0041621 | 0.0041621 | 0.0041621 | 0.0 | 0.28 Comm | 0.05332 | 0.05332 | 0.05332 | 0.0 | 3.61 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.07 Other | | 0.1743 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 4 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 : 1243241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243241 -11.904757 -11.904757 91.871644 41.65535 -25.146145 259.10573 -11.904757 0 1243300 -11.905511 -11.905511 4.7980383 8.1565139 0.95814533 5.2794556 -11.905511 0 1243400 -11.905527 -11.905527 -0.1677738 -0.047462192 2.6863687 -3.1422279 -11.905527 0 1243500 -11.905529 -11.905529 -1.3238872 -2.1581426 -1.4120067 -0.40151233 -11.905529 0 1243600 -11.905529 -11.905529 -0.066896406 -0.048143746 -0.079964765 -0.072580707 -11.905529 0 1243700 -11.905529 -11.905529 0.0017228503 -0.0066362422 -0.015773953 0.027578746 -11.905529 0 1243800 -11.905529 -11.905529 0.0065678596 0.0048307086 0.0025582916 0.012314579 -11.905529 0 1243900 -11.905529 -11.905529 0.0012527331 0.0016785107 0.0014687742 0.00061091437 -11.905529 0 1243947 -11.905529 -11.905529 4.5263151e-07 -3.7576108e-05 3.3726891e-05 5.207111e-06 -11.905529 0 Loop time of 1.58604 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9047565726 -11.9055294986 -11.9055294986 Force two-norm initial, final = 0.127526 1.26083e-07 Force max component initial, final = 0.11634 2.47604e-08 Final line search alpha, max atom move = 0.5 1.23802e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 80.35 Neigh | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.13 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 7.40 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1913 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68354 ave 68354 max 68354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68354 Ave neighs/atom = 589.259 Neighbor list builds = 2 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 : 1243947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243947 -11.895514 -11.895514 111.43299 27.330693 -14.378502 321.34677 -11.895514 0 1244000 -11.896606 -11.896606 -13.300518 -3.6885494 -18.549781 -17.663224 -11.896606 0 1244100 -11.896633 -11.896633 -0.081747283 0.062410251 -0.49363376 0.18598165 -11.896633 0 1244200 -11.896633 -11.896633 -0.0021040351 0.036344662 -0.027933058 -0.014723709 -11.896633 0 1244300 -11.896633 -11.896633 0.00017649733 0.0011056751 0.0069085933 -0.0074847764 -11.896633 0 1244319 -11.896633 -11.896633 -0.0017800297 -0.0038971193 -0.0030831469 0.0016401772 -11.896633 0 Loop time of 0.783048 on 1 procs for 372 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8955138251 -11.8966332952 -11.8966332952 Force two-norm initial, final = 0.156081 2.41421e-06 Force max component initial, final = 0.144349 1.75171e-06 Final line search alpha, max atom move = 1 1.75171e-06 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66571 | 0.66571 | 0.66571 | 0.0 | 85.02 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 2.34 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.77 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.05 Other | | 0.07683 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 2 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 : 1244319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244319 -11.886176 -11.886176 116.12051 11.847421 -6.5975513 343.11167 -11.886176 0 1244400 -11.887417 -11.887417 -1.80327 -0.37182099 -0.29333369 -4.7446553 -11.887417 0 1244500 -11.887422 -11.887422 0.66791414 0.70773671 1.3418116 -0.04580589 -11.887422 0 1244600 -11.887422 -11.887422 -0.017117091 0.24003835 0.34305011 -0.63443973 -11.887422 0 1244700 -11.887422 -11.887422 0.019151101 -0.047467337 0.099538113 0.0053825259 -11.887422 0 1244800 -11.887422 -11.887422 -0.0028085861 -0.02630947 0.023800245 -0.0059165334 -11.887422 0 1244900 -11.887422 -11.887422 7.8387244e-05 -0.004495307 0.0051347465 -0.00040427778 -11.887422 0 1245000 -11.887422 -11.887422 3.4325516e-06 -0.00012250023 0.00014295755 -1.0159671e-05 -11.887422 0 1245100 -11.887422 -11.887422 -2.6825924e-05 -1.0979032e-05 -3.3177705e-05 -3.6321034e-05 -11.887422 0 1245200 -11.887422 -11.887422 2.1218967e-07 1.206003e-07 2.574934e-07 2.5847531e-07 -11.887422 0 1245300 -11.887422 -11.887422 2.4345805e-10 -6.7473636e-10 3.9317885e-10 1.0119317e-09 -11.887422 0 1245305 -11.887422 -11.887422 -2.8233805e-08 -2.9598769e-08 -2.6737397e-08 -2.8365248e-08 -11.887422 0 Loop time of 2.06296 on 1 procs for 986 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8861761698 -11.8874223294 -11.8874223294 Force two-norm initial, final = 0.165981 2.20631e-11 Force max component initial, final = 0.154209 1.33123e-11 Final line search alpha, max atom move = 1 1.33123e-11 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6897 | 1.6897 | 1.6897 | 0.0 | 81.91 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 1.76 Comm | 0.071644 | 0.071644 | 0.071644 | 0.0 | 3.47 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.06 Other | | 0.2637 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 18 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 : 1245305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245305 -11.877419 -11.877419 112.03834 0.016981925 -1.9557812 338.05383 -11.877419 0 1245400 -11.878606 -11.878606 -0.37867191 -0.28605544 -0.13550977 -0.71445052 -11.878606 0 1245500 -11.878607 -11.878607 0.014415481 -0.027351235 0.0047030749 0.065894602 -11.878607 0 1245600 -11.878607 -11.878607 -0.0026240835 -0.0031417854 -0.0016567793 -0.0030736859 -11.878607 0 1245665 -11.878607 -11.878607 0.0015436849 0.0015679149 0.0028569055 0.00020623421 -11.878607 0 Loop time of 0.63227 on 1 procs for 360 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 = -11.8774190485 -11.8786066772 -11.8786066772 Force two-norm initial, final = 0.163198 1.4799e-06 Force max component initial, final = 0.152024 1.28544e-06 Final line search alpha, max atom move = 1 1.28544e-06 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52143 | 0.52143 | 0.52143 | 0.0 | 82.47 Neigh | 0.012572 | 0.012572 | 0.012572 | 0.0 | 1.99 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 4.10 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.07 Other | | 0.07184 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 9 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 : 1245665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245665 -11.869547 -11.869547 103.15991 -6.7164974 0.14249519 316.05374 -11.869547 0 1245700 -11.870523 -11.870523 -6.3250729 -6.7918008 -6.2184998 -5.9649182 -11.870523 0 1245800 -11.870572 -11.870572 -0.092188149 -0.606651 -0.11178051 0.44186706 -11.870572 0 1245900 -11.870573 -11.870573 -0.086009496 -0.11870444 0.28527176 -0.42459582 -11.870573 0 1246000 -11.870573 -11.870573 -0.02090953 -0.10164911 -0.017400239 0.056320758 -11.870573 0 1246100 -11.870573 -11.870573 0.012828274 0.0044176414 0.020663919 0.013403263 -11.870573 0 1246200 -11.870573 -11.870573 0.0002532384 -3.7004197e-05 0.00057958723 0.00021713216 -11.870573 0 1246244 -11.870573 -11.870573 2.0801707e-05 5.7988158e-06 3.5209864e-05 2.1396441e-05 -11.870573 0 Loop time of 0.997642 on 1 procs for 579 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 = -11.8695472484 -11.870572706 -11.870572706 Force two-norm initial, final = 0.15234 2.01809e-08 Force max component initial, final = 0.142214 1.58513e-08 Final line search alpha, max atom move = 1 1.58513e-08 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84258 | 0.84258 | 0.84258 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 3.85 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.1158 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246244 -11.862676 -11.862676 92.352798 -10.291892 1.6611048 285.68918 -11.862676 0 1246300 -11.863485 -11.863485 -5.0166762 -11.383358 6.413803 -10.080473 -11.863485 0 1246400 -11.863504 -11.863504 -0.1106162 -0.16325011 -0.19570051 0.027102016 -11.863504 0 1246500 -11.863505 -11.863505 -0.062771368 -0.15049713 -0.073003418 0.035186448 -11.863505 0 1246600 -11.863505 -11.863505 -0.013463596 -0.012525377 -0.011747343 -0.016118069 -11.863505 0 1246700 -11.863505 -11.863505 0.010142737 0.0061786152 0.007926724 0.016322871 -11.863505 0 1246800 -11.863505 -11.863505 -0.0026016736 -0.0027803905 -0.002531318 -0.0024933124 -11.863505 0 1246900 -11.863505 -11.863505 0.00050025318 0.0005455974 0.00072227821 0.00023288392 -11.863505 0 1247000 -11.863505 -11.863505 0.00030983805 0.0010581501 -0.0010026083 0.0008739724 -11.863505 0 1247100 -11.863505 -11.863505 1.1274225e-05 1.7852951e-05 -7.5294276e-06 2.3499153e-05 -11.863505 0 1247200 -11.863505 -11.863505 1.7500169e-08 4.1682194e-08 1.2867527e-08 -2.0492155e-09 -11.863505 0 1247274 -11.863505 -11.863505 3.8940157e-08 6.5505203e-08 2.3933546e-09 4.8921914e-08 -11.863505 0 Loop time of 1.80476 on 1 procs for 1030 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 = -11.8626762085 -11.8635045284 -11.8635045284 Force two-norm initial, final = 0.137444 3.69526e-11 Force max component initial, final = 0.128624 2.95095e-11 Final line search alpha, max atom move = 1 2.95095e-11 Iterations, force evaluations = 1030 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 83.46 Neigh | 0.0074255 | 0.0074255 | 0.0074255 | 0.0 | 0.41 Comm | 0.069073 | 0.069073 | 0.069073 | 0.0 | 3.83 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.09 Other | | 0.2201 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68210 ave 68210 max 68210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68210 Ave neighs/atom = 588.017 Neighbor list builds = 6 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 : 1247274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247274 -11.856838 -11.856838 78.299092 -13.557742 2.7441779 245.71084 -11.856838 0 1247300 -11.857414 -11.857414 7.6442059 -2.9722519 16.870417 9.0344529 -11.857414 0 1247400 -11.857459 -11.857459 0.33190509 -0.61678967 -0.5433241 2.155829 -11.857459 0 1247500 -11.85746 -11.85746 0.0080325904 -0.63084523 -0.069585569 0.72452857 -11.85746 0 1247600 -11.85746 -11.85746 0.04442563 0.049206521 0.32534292 -0.24127255 -11.85746 0 1247700 -11.85746 -11.85746 0.091806773 0.10637451 0.14643089 0.022614915 -11.85746 0 1247800 -11.85746 -11.85746 0.0086967155 0.0085130301 -0.0030929715 0.020670088 -11.85746 0 1247865 -11.85746 -11.85746 -0.00097737518 0.0043689934 0.0046775383 -0.011978657 -11.85746 0 Loop time of 1.43686 on 1 procs for 591 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8568383955 -11.8574602128 -11.8574602128 Force two-norm initial, final = 0.118281 6.58686e-06 Force max component initial, final = 0.110683 5.39585e-06 Final line search alpha, max atom move = 1 5.39585e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 81.24 Neigh | 0.009119 | 0.009119 | 0.009119 | 0.0 | 0.63 Comm | 0.049748 | 0.049748 | 0.049748 | 0.0 | 3.46 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.2098 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 7 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 : 1247865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247865 -11.851979 -11.851979 64.940675 -14.484387 2.979781 206.32663 -11.851979 0 1247900 -11.852406 -11.852406 -31.115574 -33.390155 -22.779076 -37.177493 -11.852406 0 1248000 -11.852422 -11.852422 -0.78309862 -0.90009257 -0.79743843 -0.65176486 -11.852422 0 1248100 -11.852422 -11.852422 0.0014299664 -0.00050677383 0.0023701379 0.0024265353 -11.852422 0 1248123 -11.852422 -11.852422 3.7107978e-05 0.00010181367 2.087392e-05 -1.1363659e-05 -11.852422 0 Loop time of 0.521341 on 1 procs for 258 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.851979223 -11.852422141 -11.852422141 Force two-norm initial, final = 0.0993272 1.79228e-07 Force max component initial, final = 0.0929844 4.59042e-08 Final line search alpha, max atom move = 0.5 2.29521e-08 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45237 | 0.45237 | 0.45237 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.06 Other | | 0.05153 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248123 -11.848059 -11.848059 52.638266 -12.764645 2.7551697 167.92428 -11.848059 0 1248200 -11.848355 -11.848355 -1.3439179 -0.69902727 -1.9350534 -1.3976731 -11.848355 0 1248300 -11.848355 -11.848355 0.088482443 0.13129524 -0.032753607 0.1669057 -11.848355 0 1248400 -11.848355 -11.848355 -8.5949039e-05 -0.0030226384 -0.0075586099 0.010323401 -11.848355 0 1248488 -11.848355 -11.848355 -9.842381e-05 -9.6476128e-05 -0.00010493823 -9.3857075e-05 -11.848355 0 Loop time of 0.628593 on 1 procs for 365 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8480590588 -11.8483554156 -11.8483554156 Force two-norm initial, final = 0.0807823 3.50853e-07 Force max component initial, final = 0.0757078 9.01493e-08 Final line search alpha, max atom move = 0.5 4.50746e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 83.92 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.51 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 3.86 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Other | | 0.07309 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 2 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 : 1248488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248488 -11.845037 -11.845037 38.53587 -12.946227 0.66105714 127.89278 -11.845037 0 1248500 -11.84518 -11.84518 16.102058 29.735949 -8.4855925 27.055818 -11.84518 0 1248600 -11.845214 -11.845214 -0.28896799 -0.23335656 -0.26540842 -0.36813897 -11.845214 0 1248700 -11.845214 -11.845214 -0.026375435 -0.028913635 -0.016360365 -0.033852305 -11.845214 0 1248800 -11.845214 -11.845214 -0.005339853 -0.0063735547 -0.016188887 0.0065428828 -11.845214 0 1248900 -11.845214 -11.845214 0.002306567 0.0053768459 0.0030516734 -0.0015088183 -11.845214 0 1249000 -11.845214 -11.845214 0.0027007002 -0.0017957689 0.001788393 0.0081094765 -11.845214 0 1249100 -11.845214 -11.845214 0.00048093067 -0.001495691 0.00015177052 0.0027867124 -11.845214 0 1249194 -11.845214 -11.845214 -9.0505751e-06 0.0002606892 -0.00022221005 -6.5630872e-05 -11.845214 0 Loop time of 1.26148 on 1 procs for 706 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8450372483 -11.8452141608 -11.8452141608 Force two-norm initial, final = 0.061687 5.08366e-07 Force max component initial, final = 0.057679 1.17602e-07 Final line search alpha, max atom move = 0.5 5.88012e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045922 | 0.045922 | 0.045922 | 0.0 | 3.64 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1521 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 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 : 1249194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249194 -11.842871 -11.842871 28.462409 -8.0516588 0.97506032 92.463826 -11.842871 0 1249200 -11.842932 -11.842932 -4.1223833 -5.8431115 -2.3112201 -4.2128183 -11.842932 0 1249300 -11.842962 -11.842962 1.9185232 4.0906423 1.2019766 0.46295084 -11.842962 0 1249400 -11.842963 -11.842963 1.0657572 1.0536672 1.9724203 0.17118405 -11.842963 0 1249500 -11.842963 -11.842963 0.18081348 0.27554727 -0.39851597 0.66540913 -11.842963 0 1249600 -11.842963 -11.842963 0.20773174 0.3152586 0.011760836 0.29617579 -11.842963 0 1249700 -11.842963 -11.842963 -0.057414446 -0.043943692 -0.10222026 -0.026079387 -11.842963 0 1249800 -11.842963 -11.842963 0.00096503395 -0.011959253 0.019053499 -0.0041991449 -11.842963 0 1249900 -11.842963 -11.842963 0.014573696 0.01541131 0.013786104 0.014523675 -11.842963 0 1250000 -11.842963 -11.842963 5.6342445e-06 3.3965152e-05 -7.5835556e-07 -1.6304063e-05 -11.842963 0 1250100 -11.842963 -11.842963 1.7892352e-06 1.2606919e-05 1.7256854e-05 -2.4496067e-05 -11.842963 0 1250200 -11.842963 -11.842963 -2.3510161e-08 -2.131087e-07 5.2015161e-07 -3.775734e-07 -11.842963 0 1250279 -11.842963 -11.842963 2.0132783e-08 2.0729714e-08 1.0946801e-08 2.8721835e-08 -11.842963 0 Loop time of 1.89853 on 1 procs for 1085 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 = -11.8428706137 -11.8429633403 -11.8429633403 Force two-norm initial, final = 0.0444895 2.823e-11 Force max component initial, final = 0.0417113 1.29567e-11 Final line search alpha, max atom move = 1 1.29567e-11 Iterations, force evaluations = 1085 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5977 | 1.5977 | 1.5977 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078892 | 0.078892 | 0.078892 | 0.0 | 4.16 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.07 Other | | 0.2204 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1250279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250279 -11.841527 -11.841527 17.449803 -5.8104138 0.94615342 57.213668 -11.841527 0 1250300 -11.84156 -11.84156 -0.92001031 -0.0015739067 -2.0056921 -0.7527649 -11.84156 0 1250400 -11.841563 -11.841563 0.042373391 0.057552482 0.1060544 -0.036486705 -11.841563 0 1250500 -11.841563 -11.841563 -0.0044094199 -0.0038925867 -0.0041104103 -0.0052252628 -11.841563 0 1250600 -11.841563 -11.841563 -0.00018203544 -0.0002291425 -0.0005772202 0.00026025637 -11.841563 0 1250672 -11.841563 -11.841563 -1.0027293e-06 -1.2853259e-06 -1.1310906e-06 -5.9177143e-07 -11.841563 0 Loop time of 0.717364 on 1 procs for 393 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8415267581 -11.8415627682 -11.8415627682 Force two-norm initial, final = 0.0275467 3.28651e-09 Force max component initial, final = 0.0258145 6.67146e-10 Final line search alpha, max atom move = 0.5 3.33573e-10 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6045 | 0.6045 | 0.6045 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028142 | 0.028142 | 0.028142 | 0.0 | 3.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.07 Other | | 0.08411 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250672 -11.840991 -11.840991 7.0680347 -1.8511138 0.7245893 22.330629 -11.840991 0 1250700 -11.840997 -11.840997 -0.58224703 0.25343628 -0.46499175 -1.5351856 -11.840997 0 1250800 -11.840997 -11.840997 0.043288423 0.088571471 0.067964335 -0.026670538 -11.840997 0 1250900 -11.840997 -11.840997 0.00036241863 0.00057482498 0.00025209954 0.00026033137 -11.840997 0 1250983 -11.840997 -11.840997 -3.6203495e-06 4.8669102e-07 -4.7083733e-06 -6.6393664e-06 -11.840997 0 Loop time of 0.493032 on 1 procs for 311 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 = -11.8409913381 -11.8409971499 -11.8409971499 Force two-norm initial, final = 0.0107716 3.95634e-09 Force max component initial, final = 0.0100767 2.99601e-09 Final line search alpha, max atom move = 1 2.99601e-09 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41662 | 0.41662 | 0.41662 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 3.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.05686 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250983 -11.84126 -11.84126 -2.1304904 2.4497153 0.22973356 -9.07092 -11.84126 0 1251000 -11.841261 -11.841261 -0.063876665 0.0503364 0.092491098 -0.33445749 -11.841261 0 1251100 -11.841261 -11.841261 -0.0014586108 -0.013998407 -0.0024537649 0.01207634 -11.841261 0 1251200 -11.841261 -11.841261 2.6755053e-05 -0.00013193436 0.00016667893 4.5520588e-05 -11.841261 0 1251300 -11.841261 -11.841261 3.8072977e-06 1.1350078e-06 8.8540757e-06 1.4328094e-06 -11.841261 0 1251400 -11.841261 -11.841261 1.0021095e-08 2.263438e-08 2.5092457e-08 -1.7663552e-08 -11.841261 0 1251500 -11.841261 -11.841261 -7.8484976e-09 -1.3194209e-08 -1.1377829e-08 1.0265457e-09 -11.841261 0 1251600 -11.841261 -11.841261 -4.225879e-10 -5.9173395e-10 -3.5327234e-10 -3.2275742e-10 -11.841261 0 1251619 -11.841261 -11.841261 -1.2867901e-10 -3.0559063e-10 -1.5409437e-10 7.3647975e-11 -11.841261 0 Loop time of 1.40885 on 1 procs for 636 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8412595654 -11.8412606591 -11.8412606591 Force two-norm initial, final = 0.00454236 2.27977e-13 Force max component initial, final = 0.00409343 1.37901e-13 Final line search alpha, max atom move = 1 1.37901e-13 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062964 | 0.062964 | 0.062964 | 0.0 | 4.47 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1368 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251619 -11.842329 -11.842329 -13.621718 3.1298246 -1.1782834 -42.816694 -11.842329 0 1251700 -11.84235 -11.84235 1.2369614 2.7956143 0.66119778 0.2540722 -11.84235 0 1251800 -11.84235 -11.84235 0.10014686 -0.019663295 0.25810941 0.061994455 -11.84235 0 1251900 -11.84235 -11.84235 0.029965821 -0.012488995 0.1038454 -0.0014589419 -11.84235 0 1252000 -11.84235 -11.84235 0.00044519088 -0.0029456747 -0.0029326471 0.0072138945 -11.84235 0 1252100 -11.84235 -11.84235 0.0011108746 0.0011533419 0.0011699514 0.0010093305 -11.84235 0 1252200 -11.84235 -11.84235 -1.6982749e-05 0.0001841182 0.00019732182 -0.00043238827 -11.84235 0 1252300 -11.84235 -11.84235 -8.1082046e-05 -8.3053506e-05 -8.1492482e-05 -7.8700151e-05 -11.84235 0 1252400 -11.84235 -11.84235 8.1645442e-07 1.2923337e-06 7.6053595e-07 3.9649358e-07 -11.84235 0 1252500 -11.84235 -11.84235 -2.648359e-08 -1.9514933e-07 -1.9417554e-08 1.3511612e-07 -11.84235 0 1252548 -11.84235 -11.84235 8.2800992e-10 3.200664e-09 9.5968985e-10 -1.6763241e-09 -11.84235 0 Loop time of 1.55905 on 1 procs for 929 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 = -11.8423286429 -11.8423498841 -11.8423498841 Force two-norm initial, final = 0.0205681 1.92296e-12 Force max component initial, final = 0.0193216 1.4442e-12 Final line search alpha, max atom move = 1 1.4442e-12 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060532 | 0.060532 | 0.060532 | 0.0 | 3.88 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.07 Other | | 0.1855 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252548 -11.844213 -11.844213 -22.828802 7.0658644 -1.1604338 -74.391838 -11.844213 0 1252600 -11.844275 -11.844275 -1.2678845 1.6052662 -8.5773832 3.1684635 -11.844275 0 1252700 -11.844279 -11.844279 0.24102379 -0.0080126624 0.59329042 0.13779361 -11.844279 0 1252800 -11.844279 -11.844279 -0.063832403 -0.11280776 0.1418311 -0.22052055 -11.844279 0 1252900 -11.844279 -11.844279 0.01397486 -0.055312343 0.076278643 0.020958281 -11.844279 0 1253000 -11.844279 -11.844279 0.0015382816 0.0014993792 0.0028687295 0.00024673621 -11.844279 0 1253100 -11.844279 -11.844279 8.3287993e-05 0.00018710331 0.00020392607 -0.00014116539 -11.844279 0 1253200 -11.844279 -11.844279 6.3341253e-06 4.1288218e-05 1.86774e-05 -4.0963242e-05 -11.844279 0 1253300 -11.844279 -11.844279 -2.4821143e-07 2.2849868e-07 -2.1801834e-07 -7.5511463e-07 -11.844279 0 1253398 -11.844279 -11.844279 8.8017578e-09 -4.625192e-09 -3.854514e-09 3.4884979e-08 -11.844279 0 Loop time of 1.48507 on 1 procs for 850 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.844213203 -11.844278638 -11.844278638 Force two-norm initial, final = 0.0357939 1.60191e-11 Force max component initial, final = 0.0335671 1.57407e-11 Final line search alpha, max atom move = 1 1.57407e-11 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056175 | 0.056175 | 0.056175 | 0.0 | 3.78 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.06 Other | | 0.1733 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 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 : 1253398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253398 -11.846944 -11.846944 -32.420561 8.7517052 -0.70916355 -105.30423 -11.846944 0 1253400 -11.846954 -11.846954 -24.806532 -39.075446 -36.218765 0.87461485 -11.846954 0 1253500 -11.847076 -11.847076 2.7904852 1.0520988 4.8176676 2.5016894 -11.847076 0 1253600 -11.847078 -11.847078 -0.27482887 0.32603974 -0.60122501 -0.54930135 -11.847078 0 1253700 -11.847078 -11.847078 -0.041969113 -0.14341324 0.083118925 -0.065613018 -11.847078 0 1253800 -11.847078 -11.847078 -0.054729248 -0.075916178 -0.10821454 0.019942971 -11.847078 0 1253900 -11.847078 -11.847078 0.00013254045 -0.00078409708 0.0010594518 0.00012226661 -11.847078 0 1253986 -11.847078 -11.847078 -1.8352737e-05 -5.1797839e-05 1.8340089e-05 -2.1600461e-05 -11.847078 0 Loop time of 1.02351 on 1 procs for 588 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 = -11.8469440841 -11.8470782477 -11.8470782477 Force two-norm initial, final = 0.0506431 2.6744e-08 Force max component initial, final = 0.0475076 2.33626e-08 Final line search alpha, max atom move = 1 2.33626e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84894 | 0.84894 | 0.84894 | 0.0 | 82.94 Neigh | 0.016403 | 0.016403 | 0.016403 | 0.0 | 1.60 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 3.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.07 Other | | 0.118 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 4 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 : 1253986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253986 -11.850559 -11.850559 -42.437256 10.700039 -2.4081992 -135.60361 -11.850559 0 1254000 -11.850746 -11.850746 4.4179357 -2.6938951 -6.5007649 22.448467 -11.850746 0 1254100 -11.850787 -11.850787 1.0039247 -0.20651223 1.1728852 2.045401 -11.850787 0 1254200 -11.850788 -11.850788 0.014167758 -0.24875572 0.47311274 -0.18185374 -11.850788 0 1254300 -11.850788 -11.850788 0.07835737 0.26305711 -0.15174048 0.12375548 -11.850788 0 1254400 -11.850788 -11.850788 -0.016393841 -0.032969935 -0.018724284 0.0025126979 -11.850788 0 1254428 -11.850788 -11.850788 -0.00034989164 -0.00081849207 -0.00074480968 0.00051362683 -11.850788 0 Loop time of 0.790171 on 1 procs for 442 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8505587676 -11.8507876129 -11.8507876129 Force two-norm initial, final = 0.0652487 1.06983e-06 Force max component initial, final = 0.0611629 3.69051e-07 Final line search alpha, max atom move = 0.5 1.84526e-07 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66574 | 0.66574 | 0.66574 | 0.0 | 84.25 Neigh | 0.0081248 | 0.0081248 | 0.0081248 | 0.0 | 1.03 Comm | 0.028899 | 0.028899 | 0.028899 | 0.0 | 3.66 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.08676 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 Neighbor list builds = 5 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 : 1254428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254428 -11.855104 -11.855104 -52.052165 11.664601 -2.3768864 -165.44421 -11.855104 0 1254500 -11.855449 -11.855449 4.915167 8.3604194 3.2277024 3.1573791 -11.855449 0 1254600 -11.855451 -11.855451 0.22831632 0.20988706 0.022997865 0.45206404 -11.855451 0 1254700 -11.855451 -11.855451 0.035288125 0.15903053 0.062634649 -0.1158008 -11.855451 0 1254800 -11.855451 -11.855451 -0.00035001071 -0.0034126608 -0.0012938478 0.0036564765 -11.855451 0 1254867 -11.855451 -11.855451 0.0020406667 -0.0046961015 0.00039295089 0.010425151 -11.855451 0 Loop time of 0.747158 on 1 procs for 439 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 = -11.8551036723 -11.8554509386 -11.8554509386 Force two-norm initial, final = 0.0796071 5.29874e-06 Force max component initial, final = 0.0745995 4.70074e-06 Final line search alpha, max atom move = 1 4.70074e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62401 | 0.62401 | 0.62401 | 0.0 | 83.52 Neigh | 0.0068343 | 0.0068343 | 0.0068343 | 0.0 | 0.91 Comm | 0.029031 | 0.029031 | 0.029031 | 0.0 | 3.89 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.08665 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 5 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 : 1254867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254867 -11.860615 -11.860615 -62.21628 11.134411 -2.4271898 -195.35606 -11.860615 0 1254900 -11.861069 -11.861069 5.601997 7.7850955 13.666931 -4.6460357 -11.861069 0 1255000 -11.861107 -11.861107 -0.079478537 0.094094029 -0.75618216 0.42365252 -11.861107 0 1255100 -11.861107 -11.861107 -0.012061559 -0.035443384 -0.019380667 0.018639374 -11.861107 0 1255200 -11.861107 -11.861107 -0.0029088476 -0.0021986756 -0.0021753221 -0.0043525451 -11.861107 0 1255300 -11.861107 -11.861107 -4.965882e-05 0.00014704614 -0.00036587475 6.9852149e-05 -11.861107 0 1255400 -11.861107 -11.861107 2.7199148e-08 6.0561784e-08 -9.6358984e-08 1.1739464e-07 -11.861107 0 1255500 -11.861107 -11.861107 -6.0921681e-10 -1.9004031e-09 -7.6184485e-10 8.3459757e-10 -11.861107 0 1255508 -11.861107 -11.861107 3.1796312e-10 2.91703e-10 1.7420454e-10 4.8798181e-10 -11.861107 0 Loop time of 1.13035 on 1 procs for 641 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 = -11.8606153721 -11.8611072028 -11.8611072028 Force two-norm initial, final = 0.093938 2.99342e-13 Force max component initial, final = 0.0880543 2.19953e-13 Final line search alpha, max atom move = 1 2.19953e-13 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92878 | 0.92878 | 0.92878 | 0.0 | 82.17 Neigh | 0.023753 | 0.023753 | 0.023753 | 0.0 | 2.10 Comm | 0.045703 | 0.045703 | 0.045703 | 0.0 | 4.04 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.1312 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 15 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 : 1255508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255508 -11.867122 -11.867122 -72.122089 9.6539147 -3.1032237 -222.91696 -11.867122 0 1255600 -11.867777 -11.867777 -0.35858558 -1.2960829 -1.5633652 1.7836914 -11.867777 0 1255700 -11.867778 -11.867778 0.067885784 0.072193847 -0.22591687 0.35738038 -11.867778 0 1255800 -11.867778 -11.867778 0.0012648228 0.0042030276 0.00014136549 -0.00054992457 -11.867778 0 1255900 -11.867778 -11.867778 0.00064500129 0.0010147132 0.001896554 -0.00097626335 -11.867778 0 1256000 -11.867778 -11.867778 6.0533373e-05 5.7586623e-05 5.8672763e-05 6.5340734e-05 -11.867778 0 1256100 -11.867778 -11.867778 6.3153887e-06 4.7860085e-06 6.3669177e-06 7.7932399e-06 -11.867778 0 1256200 -11.867778 -11.867778 2.3303225e-08 -8.2182724e-09 -4.2894593e-08 1.2102254e-07 -11.867778 0 1256300 -11.867778 -11.867778 4.2635945e-09 3.9939077e-09 8.2756943e-09 5.2118157e-10 -11.867778 0 1256318 -11.867778 -11.867778 3.3446076e-10 5.8605477e-11 3.5551987e-10 5.8925694e-10 -11.867778 0 Loop time of 1.67234 on 1 procs for 810 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 = -11.8671224517 -11.867777639 -11.867777639 Force two-norm initial, final = 0.10721 5.24259e-13 Force max component initial, final = 0.100433 2.65486e-13 Final line search alpha, max atom move = 1 2.65486e-13 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4103 | 1.4103 | 1.4103 | 0.0 | 84.33 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 1.63 Comm | 0.05694 | 0.05694 | 0.05694 | 0.0 | 3.40 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1766 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 22 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 : 1256318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256318 -11.874621 -11.874621 -80.944342 6.8849811 -1.0819415 -248.63606 -11.874621 0 1256400 -11.87543 -11.87543 -16.707627 -2.0697488 -32.394683 -15.65845 -11.87543 0 1256500 -11.875446 -11.875446 -0.26684477 -0.12973477 -0.35034432 -0.32045522 -11.875446 0 1256600 -11.875446 -11.875446 -0.0024580426 -0.00017418135 -0.020108724 0.012908777 -11.875446 0 1256673 -11.875446 -11.875446 -4.3365026e-07 2.579735e-06 1.1824522e-06 -5.063138e-06 -11.875446 0 Loop time of 0.809944 on 1 procs for 355 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8746208814 -11.8754463597 -11.8754463597 Force two-norm initial, final = 0.119542 3.91166e-08 Force max component initial, final = 0.111964 7.30333e-09 Final line search alpha, max atom move = 0.5 3.65167e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65878 | 0.65878 | 0.65878 | 0.0 | 81.34 Neigh | 0.021949 | 0.021949 | 0.021949 | 0.0 | 2.71 Comm | 0.041427 | 0.041427 | 0.041427 | 0.0 | 5.11 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.05 Other | | 0.08728 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 18 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 : 1256673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256673 -11.88301 -11.88301 -87.809823 2.1283153 0.17037544 -265.72816 -11.88301 0 1256700 -11.883899 -11.883899 2.4258878 -17.833366 26.026525 -0.915496 -11.883899 0 1256800 -11.883986 -11.883986 -1.6922009 -0.92395 -1.3757901 -2.7768625 -11.883986 0 1256900 -11.883986 -11.883986 -0.023002453 0.012788789 0.009057405 -0.090853552 -11.883986 0 1257000 -11.883986 -11.883986 0.00052004475 0.00055320667 0.00061019099 0.00039673659 -11.883986 0 1257028 -11.883986 -11.883986 1.1010391e-07 2.3399962e-06 -3.2562214e-06 1.246537e-06 -11.883986 0 Loop time of 0.802769 on 1 procs for 355 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8830104624 -11.8839858822 -11.8839858822 Force two-norm initial, final = 0.127956 2.76291e-08 Force max component initial, final = 0.119595 4.53564e-09 Final line search alpha, max atom move = 0.5 2.26782e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66622 | 0.66622 | 0.66622 | 0.0 | 82.99 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 3.31 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 3.13 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.08431 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 19 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 : 1257028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257028 -11.892029 -11.892029 -91.708173 -6.0971887 4.3177371 -273.34507 -11.892029 0 1257100 -11.893079 -11.893079 4.5885276 12.660138 -2.2710237 3.3764686 -11.893079 0 1257200 -11.893085 -11.893085 0.63630615 -0.18080077 0.41800779 1.6717114 -11.893085 0 1257300 -11.893086 -11.893086 0.030204717 0.049366238 0.035056083 0.0061918299 -11.893086 0 1257398 -11.893086 -11.893086 -5.2634482e-05 -4.2798176e-05 -3.8649905e-05 -7.6455366e-05 -11.893086 0 Loop time of 0.642802 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8920285038 -11.893085601 -11.893085601 Force two-norm initial, final = 0.131905 3.07913e-07 Force max component initial, final = 0.122951 7.54647e-08 Final line search alpha, max atom move = 0.5 3.77323e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52249 | 0.52249 | 0.52249 | 0.0 | 81.28 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 3.52 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 3.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.07192 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 18 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 : 1257398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257398 -11.90115 -11.90115 -91.253506 -16.890572 9.2235743 -266.09352 -11.90115 0 1257400 -11.901219 -11.901219 -67.139915 -103.1877 -115.50683 17.274794 -11.901219 0 1257500 -11.902165 -11.902165 5.3960167 9.0930156 4.3390478 2.7559868 -11.902165 0 1257600 -11.902168 -11.902168 -0.62173795 0.43460261 -0.62345992 -1.6763565 -11.902168 0 1257700 -11.902169 -11.902169 0.082236471 0.21170243 -0.40756265 0.44256963 -11.902169 0 1257800 -11.902169 -11.902169 0.050367255 -0.013115571 0.11752296 0.046694377 -11.902169 0 1257900 -11.902169 -11.902169 0.003461935 -0.0018380358 0.019669364 -0.0074455228 -11.902169 0 1258000 -11.902169 -11.902169 -0.00012895918 -0.00022861496 1.6779788e-05 -0.00017504238 -11.902169 0 1258100 -11.902169 -11.902169 -6.8782875e-06 -4.9565567e-07 -1.6371063e-05 -3.7681443e-06 -11.902169 0 1258200 -11.902169 -11.902169 -3.8883349e-08 5.4441088e-07 -2.6144016e-08 -6.3491691e-07 -11.902169 0 1258297 -11.902169 -11.902169 -2.8416544e-08 -3.8783186e-08 -2.2719635e-08 -2.374681e-08 -11.902169 0 Loop time of 1.77127 on 1 procs for 899 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 = -11.9011499181 -11.902168606 -11.902168606 Force two-norm initial, final = 0.128852 2.30116e-11 Force max component initial, final = 0.119619 1.74229e-11 Final line search alpha, max atom move = 1 1.74229e-11 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 80.27 Neigh | 0.037445 | 0.037445 | 0.037445 | 0.0 | 2.11 Comm | 0.088417 | 0.088417 | 0.088417 | 0.0 | 4.99 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.2223 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 19 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 : 1258297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258297 -11.909535 -11.909535 -83.098191 -29.275806 17.529427 -237.54819 -11.909535 0 1258300 -11.909763 -11.909763 -6.7362581 -73.084571 -259.81649 312.69228 -11.909763 0 1258400 -11.910341 -11.910341 2.0794394 1.017574 1.9554541 3.2652903 -11.910341 0 1258500 -11.910341 -11.910341 0.21218015 0.2730294 0.18621214 0.17729892 -11.910341 0 1258600 -11.910341 -11.910341 -0.078360037 -0.071588103 -0.041910323 -0.12158169 -11.910341 0 1258700 -11.910341 -11.910341 -0.0045355684 -0.017877326 -0.015502605 0.019773226 -11.910341 0 1258800 -11.910341 -11.910341 0.0049101994 0.0061999178 0.0026095406 0.0059211399 -11.910341 0 1258900 -11.910341 -11.910341 0.00057100261 0.00062735012 0.001590805 -0.00050514729 -11.910341 0 1258990 -11.910341 -11.910341 -0.00016797894 -0.00022316025 4.925816e-05 -0.00033003474 -11.910341 0 Loop time of 1.19281 on 1 procs for 693 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9095352244 -11.910340989 -11.910340989 Force two-norm initial, final = 0.115865 1.82914e-07 Force max component initial, final = 0.106727 1.48296e-07 Final line search alpha, max atom move = 1 1.48296e-07 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98931 | 0.98931 | 0.98931 | 0.0 | 82.94 Neigh | 0.009156 | 0.009156 | 0.009156 | 0.0 | 0.77 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 3.90 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.1468 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 7 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 : 1258990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258990 -11.916028 -11.916028 -63.254075 -41.172825 28.265144 -176.85455 -11.916028 0 1259000 -11.916388 -11.916388 17.51166 82.083126 -27.537826 -2.0103203 -11.916388 0 1259100 -11.916476 -11.916476 1.3054606 0.554973 3.0004764 0.36093249 -11.916476 0 1259200 -11.916477 -11.916477 0.013153172 0.3815997 -0.27976069 -0.062379497 -11.916477 0 1259300 -11.916477 -11.916477 0.10836664 0.29139139 0.30465831 -0.27094978 -11.916477 0 1259400 -11.916477 -11.916477 -0.16182155 -0.14540918 -0.18445381 -0.15560167 -11.916477 0 1259465 -11.916477 -11.916477 0.00027118592 -0.0056774236 0.0035540708 0.0029369106 -11.916477 0 Loop time of 1.00123 on 1 procs for 475 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9160283673 -11.9164768496 -11.9164768496 Force two-norm initial, final = 0.0886145 3.57972e-06 Force max component initial, final = 0.0794205 2.54874e-06 Final line search alpha, max atom move = 1 2.54874e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85904 | 0.85904 | 0.85904 | 0.0 | 85.80 Neigh | 0.010809 | 0.010809 | 0.010809 | 0.0 | 1.08 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 4.03 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.05 Other | | 0.09041 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 8 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 : 1259465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259465 -11.919533 -11.919533 -35.204107 -53.394706 41.349237 -93.566853 -11.919533 0 1259500 -11.919651 -11.919651 1.3231027 3.5335898 1.3142445 -0.87852614 -11.919651 0 1259600 -11.919656 -11.919656 1.1224453 0.79146915 1.3105711 1.2652957 -11.919656 0 1259700 -11.919656 -11.919656 -0.1881555 0.33075278 -0.43823988 -0.4569794 -11.919656 0 1259800 -11.919656 -11.919656 0.03029882 -0.046979544 -0.10051124 0.23838724 -11.919656 0 1259900 -11.919656 -11.919656 -0.0060851459 -0.0018327481 -0.00082299993 -0.01559969 -11.919656 0 1260000 -11.919656 -11.919656 0.0010543085 -0.0032511507 0.0037759327 0.0026381434 -11.919656 0 1260100 -11.919656 -11.919656 0.00077978675 0.0035796134 -0.0025776045 0.0013373514 -11.919656 0 1260171 -11.919656 -11.919656 -4.2078329e-07 -3.6457514e-06 6.5738937e-06 -4.1904922e-06 -11.919656 0 Loop time of 1.4172 on 1 procs for 706 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.919532953 -11.9196559456 -11.9196559456 Force two-norm initial, final = 0.0545496 1.00218e-07 Force max component initial, final = 0.0420039 2.02603e-08 Final line search alpha, max atom move = 0.5 1.01301e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056045 | 0.056045 | 0.056045 | 0.0 | 3.95 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1876 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1260171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260171 -11.91966 -11.91966 -3.0426318 -58.571232 52.920488 -3.4771519 -11.91966 0 1260200 -11.919665 -11.919665 -0.0028765525 -0.011273569 0.0029711706 -0.00032725868 -11.919665 0 1260300 -11.919665 -11.919665 -0.00035456193 -0.00015419993 -0.0007343735 -0.00017511236 -11.919665 0 1260323 -11.919665 -11.919665 -0.00036190665 -0.00093711231 -8.7289385e-05 -6.1318245e-05 -11.919665 0 Loop time of 0.234656 on 1 procs for 152 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 = -11.919660206 -11.9196653213 -11.9196653213 Force two-norm initial, final = 0.0354654 6.04155e-07 Force max component initial, final = 0.026289 4.20694e-07 Final line search alpha, max atom move = 1 4.20694e-07 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19827 | 0.19827 | 0.19827 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009218 | 0.009218 | 0.009218 | 0.0 | 3.93 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.06 Other | | 0.02696 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1260323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260323 -11.917002 -11.917002 29.243857 -55.911715 60.456512 83.186775 -11.917002 0 1260400 -11.917094 -11.917094 -0.30380255 -2.6267321 -1.6115532 3.3268777 -11.917094 0 1260500 -11.917094 -11.917094 -0.081256521 -0.082870548 -0.031670828 -0.12922819 -11.917094 0 1260600 -11.917094 -11.917094 0.016765248 0.02081862 0.019620373 0.0098567495 -11.917094 0 1260678 -11.917094 -11.917094 -3.9592971e-07 -2.652206e-06 1.5277253e-06 -6.3308487e-08 -11.917094 0 Loop time of 0.618171 on 1 procs for 355 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.917001815 -11.9170943554 -11.9170943554 Force two-norm initial, final = 0.0547119 6.66351e-08 Force max component initial, final = 0.0373369 1.36434e-08 Final line search alpha, max atom move = 0.5 6.8217e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51355 | 0.51355 | 0.51355 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 4.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.06 Other | | 0.07901 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1260678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260678 -11.920776 -11.920776 -41.996751 -8.3939663 -3.705649 -113.89064 -11.920776 0 1260700 -11.920938 -11.920938 9.7555363 14.258265 8.1849433 6.8234006 -11.920938 0 1260800 -11.920954 -11.920954 -0.52895489 -0.97419387 -0.64952781 0.036857011 -11.920954 0 1260900 -11.920954 -11.920954 0.00072641402 -0.0036549377 -0.00039555919 0.0062297389 -11.920954 0 1261000 -11.920954 -11.920954 6.3095315e-05 5.3091013e-05 5.0737749e-05 8.5457183e-05 -11.920954 0 1261100 -11.920954 -11.920954 -4.8090582e-08 1.3733853e-06 -1.369277e-06 -1.4838004e-07 -11.920954 0 1261200 -11.920954 -11.920954 -1.2431051e-07 -1.2197337e-07 -1.8979674e-07 -6.1161434e-08 -11.920954 0 1261300 -11.920954 -11.920954 2.9367025e-09 1.276871e-09 6.0204709e-09 1.5127657e-09 -11.920954 0 1261316 -11.920954 -11.920954 4.5764706e-10 1.3657228e-09 7.8880149e-10 -7.8158306e-10 -11.920954 0 Loop time of 1.95607 on 1 procs for 638 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 = -11.9207760535 -11.9209539984 -11.9209539984 Force two-norm initial, final = 0.0553062 8.5345e-13 Force max component initial, final = 0.051125 6.12929e-13 Final line search alpha, max atom move = 1 6.12929e-13 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6075 | 1.6075 | 1.6075 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098144 | 0.098144 | 0.098144 | 0.0 | 5.02 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.04 Other | | 0.2495 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1261316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261316 -11.917171 -11.917171 40.813069 -57.015526 65.597728 113.85701 -11.917171 0 1261400 -11.91734 -11.91734 2.1700173 4.0200428 0.21177234 2.2782369 -11.91734 0 1261500 -11.917342 -11.917342 0.61342357 0.88576816 -0.27214092 1.2266435 -11.917342 0 1261600 -11.917342 -11.917342 0.12573407 0.29428044 0.05444762 0.028474148 -11.917342 0 1261700 -11.917342 -11.917342 0.060831024 0.0079715529 0.064148016 0.1103735 -11.917342 0 1261800 -11.917342 -11.917342 -0.020125572 -0.017372061 -0.0093394304 -0.033665224 -11.917342 0 1261828 -11.917342 -11.917342 0.0050418313 0.009132089 0.010245972 -0.0042525672 -11.917342 0 Loop time of 0.9482 on 1 procs for 512 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9171712047 -11.9173418344 -11.9173418344 Force two-norm initial, final = 0.0677216 6.71054e-06 Force max component initial, final = 0.051099 4.59852e-06 Final line search alpha, max atom move = 1 4.59852e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80868 | 0.80868 | 0.80868 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031401 | 0.031401 | 0.031401 | 0.0 | 3.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.06 Other | | 0.1074 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261828 -11.912665 -11.912665 53.086825 -48.321267 62.141227 145.44052 -11.912665 0 1261900 -11.912919 -11.912919 -0.79095041 -2.3131291 4.6834872 -4.7432093 -11.912919 0 1262000 -11.912921 -11.912921 -0.080098182 -0.073637898 -0.054697928 -0.11195872 -11.912921 0 1262100 -11.912921 -11.912921 -0.00067799973 -0.00094288691 -0.0010361133 -5.4998993e-05 -11.912921 0 1262184 -11.912921 -11.912921 6.0965932e-09 -5.2933525e-09 3.1347382e-08 -7.7642497e-09 -11.912921 0 Loop time of 0.537661 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9126652416 -11.9129208767 -11.9129208767 Force two-norm initial, final = 0.0787774 5.52316e-09 Force max component initial, final = 0.0652863 1.10408e-09 Final line search alpha, max atom move = 0.5 5.52042e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45618 | 0.45618 | 0.45618 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 3.89 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.07 Other | | 0.06012 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262184 -11.908225 -11.908225 53.436877 -40.171138 53.87168 146.61009 -11.908225 0 1262200 -11.908448 -11.908448 -5.4287448 0.92213973 -19.577942 2.3695679 -11.908448 0 1262300 -11.90848 -11.90848 -0.64191558 -1.2085222 -1.1844634 0.4672389 -11.90848 0 1262400 -11.908482 -11.908482 -0.29568106 -1.1450345 0.1329938 0.12499755 -11.908482 0 1262500 -11.908482 -11.908482 -0.19552199 -0.36389974 -0.11053746 -0.11212875 -11.908482 0 1262600 -11.908482 -11.908482 -0.011633853 6.371668e-05 0.0033566692 -0.038321944 -11.908482 0 1262700 -11.908482 -11.908482 0.00012482667 0.00032063832 0.00015916544 -0.00010532375 -11.908482 0 1262800 -11.908482 -11.908482 3.4348134e-05 2.8391412e-05 8.9514512e-06 6.5701539e-05 -11.908482 0 1262821 -11.908482 -11.908482 -4.7520388e-07 -2.3439561e-06 -6.1876855e-07 1.537113e-06 -11.908482 0 Loop time of 1.23958 on 1 procs for 637 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9082254346 -11.9084823286 -11.9084823286 Force two-norm initial, final = 0.0771201 1.74319e-09 Force max component initial, final = 0.0658279 1.05285e-09 Final line search alpha, max atom move = 1 1.05285e-09 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 3.08 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.05 Other | | 0.1238 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262821 -11.904326 -11.904326 46.81317 -32.402461 43.588822 129.25315 -11.904326 0 1262900 -11.904526 -11.904526 -3.2701642 -4.0871938 -4.1649853 -1.5583135 -11.904526 0 1263000 -11.904529 -11.904529 -0.58108957 -0.69660654 -0.66923527 -0.37742691 -11.904529 0 1263100 -11.904529 -11.904529 0.10296757 0.066528 0.084240955 0.15813375 -11.904529 0 1263200 -11.904529 -11.904529 -0.0040056622 -0.001757851 -0.013510009 0.0032508733 -11.904529 0 1263300 -11.904529 -11.904529 -4.8720733e-05 -0.0019335286 0.0028635975 -0.001076231 -11.904529 0 1263400 -11.904529 -11.904529 -1.1389161e-05 0.00019049912 -0.00019373167 -3.0934941e-05 -11.904529 0 1263500 -11.904529 -11.904529 -1.378647e-06 -1.206812e-05 4.951778e-06 2.980401e-06 -11.904529 0 1263600 -11.904529 -11.904529 -1.7267158e-07 -4.0779514e-07 -3.3606816e-07 2.2584856e-07 -11.904529 0 1263700 -11.904529 -11.904529 3.3322183e-07 4.2739455e-07 2.3654219e-07 3.3572875e-07 -11.904529 0 1263766 -11.904529 -11.904529 7.0587219e-10 -2.2049794e-09 5.6834104e-10 3.7542549e-09 -11.904529 0 Loop time of 2.38357 on 1 procs for 945 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9043257598 -11.9045292395 -11.9045292395 Force two-norm initial, final = 0.0672194 3.42564e-12 Force max component initial, final = 0.0580497 1.68603e-12 Final line search alpha, max atom move = 1 1.68603e-12 Iterations, force evaluations = 945 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0488 | 2.0488 | 2.0488 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090215 | 0.090215 | 0.090215 | 0.0 | 3.78 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.05 Other | | 0.2432 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263766 -11.901228 -11.901228 38.38988 -22.606196 33.478061 104.29778 -11.901228 0 1263800 -11.901353 -11.901353 -2.216914 0.18978589 -4.7012519 -2.1392759 -11.901353 0 1263900 -11.90136 -11.90136 0.060396667 0.33990446 0.010582592 -0.16929705 -11.90136 0 1264000 -11.90136 -11.90136 0.023021884 0.058575205 0.0094280216 0.0010624262 -11.90136 0 1264100 -11.90136 -11.90136 0.0011216745 0.002614268 0.0008073873 -5.6631948e-05 -11.90136 0 1264200 -11.90136 -11.90136 1.8522821e-05 -4.4330841e-05 3.9401547e-05 6.0497757e-05 -11.90136 0 1264300 -11.90136 -11.90136 3.4661546e-06 8.3593801e-06 -7.4512807e-07 2.7842118e-06 -11.90136 0 1264400 -11.90136 -11.90136 2.2900226e-08 -2.7056542e-09 4.1603766e-08 2.9802565e-08 -11.90136 0 1264443 -11.90136 -11.90136 -3.3157372e-09 4.3476599e-10 -4.607334e-09 -5.7746437e-09 -11.90136 0 Loop time of 1.78736 on 1 procs for 677 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 = -11.9012280968 -11.9013595524 -11.9013595524 Force two-norm initial, final = 0.0536448 4.19728e-12 Force max component initial, final = 0.046853 2.59405e-12 Final line search alpha, max atom move = 1 2.59405e-12 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056883 | 0.056883 | 0.056883 | 0.0 | 3.18 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.2509 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1264443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264443 -11.899062 -11.899062 26.133829 -16.622924 22.120692 72.903718 -11.899062 0 1264500 -11.899126 -11.899126 0.70692072 1.5778412 -1.5053289 2.0482499 -11.899126 0 1264600 -11.899127 -11.899127 0.18274642 -0.29312278 0.50675502 0.33460703 -11.899127 0 1264700 -11.899127 -11.899127 0.11448164 -0.0063314153 -0.029213615 0.37898994 -11.899127 0 1264800 -11.899127 -11.899127 0.0031389801 0.026172881 0.016548588 -0.033304528 -11.899127 0 1264900 -11.899127 -11.899127 -0.00018878166 -0.00049130155 -0.00055776858 0.00048272515 -11.899127 0 1265000 -11.899127 -11.899127 -0.00025618431 -0.00025866481 -0.00024072796 -0.00026916015 -11.899127 0 1265100 -11.899127 -11.899127 2.0123864e-06 4.1749167e-06 5.8395591e-06 -3.9773166e-06 -11.899127 0 1265121 -11.899127 -11.899127 1.9207896e-06 3.7327747e-06 3.1380257e-06 -1.1084316e-06 -11.899127 0 Loop time of 1.36982 on 1 procs for 678 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 = -11.8990616161 -11.8991266864 -11.8991266864 Force two-norm initial, final = 0.0374145 2.52681e-09 Force max component initial, final = 0.0327565 1.67747e-09 Final line search alpha, max atom move = 1 1.67747e-09 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073711 | 0.073711 | 0.073711 | 0.0 | 5.38 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.1597 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265121 -11.89789 -11.89789 14.11064 -8.9905535 11.646651 39.675823 -11.89789 0 1265200 -11.89791 -11.89791 -0.16675584 -0.075418637 -1.2643584 0.83950946 -11.89791 0 1265300 -11.89791 -11.89791 -0.0055572942 -0.003735638 0.066588426 -0.07952467 -11.89791 0 1265400 -11.89791 -11.89791 0.0014058348 0.0028805101 0.0053976752 -0.004060681 -11.89791 0 1265415 -11.89791 -11.89791 -0.0016438861 0.0086327547 -0.0038329458 -0.0097314673 -11.89791 0 Loop time of 0.504645 on 1 procs for 294 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8978904685 -11.8979100044 -11.8979100044 Force two-norm initial, final = 0.0203087 6.40481e-06 Force max component initial, final = 0.0178292 4.37301e-06 Final line search alpha, max atom move = 1 4.37301e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42507 | 0.42507 | 0.42507 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 5.14 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.06 Other | | 0.05326 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1265415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265415 -11.897737 -11.897737 3.2034036 -0.85667476 3.4177639 7.0491216 -11.897737 0 1265500 -11.897737 -11.897737 -0.0045685715 -0.012099093 -0.0043975158 0.0027908945 -11.897737 0 1265600 -11.897737 -11.897737 -1.6348229e-05 8.108145e-05 -3.2030149e-05 -9.8095988e-05 -11.897737 0 1265700 -11.897737 -11.897737 -9.2653758e-07 -2.7541847e-06 -6.7510435e-06 6.7256154e-06 -11.897737 0 1265800 -11.897737 -11.897737 1.7633669e-09 1.3218145e-09 1.976784e-09 1.9915022e-09 -11.897737 0 1265850 -11.897737 -11.897737 2.4374218e-09 2.816189e-09 2.2637607e-10 4.2697003e-09 -11.897737 0 Loop time of 0.710969 on 1 procs for 435 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 = -11.8977365056 -11.8977370346 -11.8977370346 Force two-norm initial, final = 0.00371305 2.46006e-12 Force max component initial, final = 0.00316792 1.91884e-12 Final line search alpha, max atom move = 1 1.91884e-12 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60815 | 0.60815 | 0.60815 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 3.64 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.07636 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1265850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265850 -11.898603 -11.898603 -10.908609 4.2756211 -8.5053981 -28.49605 -11.898603 0 1265900 -11.898613 -11.898613 -0.57260556 0.0046312661 -1.5432479 -0.17920006 -11.898613 0 1266000 -11.898613 -11.898613 -0.2261717 -0.032801963 -0.49557092 -0.15014223 -11.898613 0 1266100 -11.898613 -11.898613 -0.03472349 0.017020496 -0.10921664 -0.011974325 -11.898613 0 1266200 -11.898613 -11.898613 -0.0072751615 -0.0058762707 -0.01020214 -0.005747074 -11.898613 0 1266300 -11.898613 -11.898613 0.00019004607 -0.0026316286 0.0023783811 0.00082338578 -11.898613 0 1266400 -11.898613 -11.898613 1.7246627e-06 -0.00026578972 0.00013337861 0.0001375851 -11.898613 0 1266413 -11.898613 -11.898613 1.2697762e-05 0.00013264501 0.00018698423 -0.00028153596 -11.898613 0 Loop time of 0.975334 on 1 procs for 563 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 = -11.8986031919 -11.8986129207 -11.8986129207 Force two-norm initial, final = 0.0143552 1.82945e-07 Force max component initial, final = 0.0128065 1.26527e-07 Final line search alpha, max atom move = 1 1.26527e-07 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84411 | 0.84411 | 0.84411 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.45 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.09686 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266413 -11.900476 -11.900476 -20.814872 13.876315 -17.474863 -58.846068 -11.900476 0 1266500 -11.900521 -11.900521 -0.39283273 0.21124805 -1.4275822 0.037835964 -11.900521 0 1266600 -11.900521 -11.900521 -0.0081569675 0.019654326 0.0085239377 -0.052649166 -11.900521 0 1266700 -11.900521 -11.900521 -0.0035598468 -0.024024094 0.002144136 0.011200417 -11.900521 0 1266800 -11.900521 -11.900521 -0.0002661044 -5.7805309e-05 -0.00039077248 -0.00034973542 -11.900521 0 1266900 -11.900521 -11.900521 2.4995528e-05 1.8165841e-05 4.173341e-05 1.5087334e-05 -11.900521 0 1267000 -11.900521 -11.900521 -1.1390625e-07 -1.1572268e-07 -2.7299428e-07 4.6998224e-08 -11.900521 0 1267002 -11.900521 -11.900521 2.49377e-08 1.3923277e-08 3.1573675e-08 2.9316148e-08 -11.900521 0 Loop time of 1.01864 on 1 procs for 589 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 = -11.9004759469 -11.9005206099 -11.9005206099 Force two-norm initial, final = 0.0301624 2.86348e-11 Force max component initial, final = 0.0264447 1.41874e-11 Final line search alpha, max atom move = 1 1.41874e-11 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8791 | 0.8791 | 0.8791 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034289 | 0.034289 | 0.034289 | 0.0 | 3.37 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.1045 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267002 -11.9033 -11.9033 -31.195793 20.587355 -26.856641 -87.318092 -11.9033 0 1267100 -11.903401 -11.903401 -0.23708156 -0.13257456 -1.2433852 0.66471509 -11.903401 0 1267200 -11.903401 -11.903401 0.106853 0.026970803 0.10583824 0.18774997 -11.903401 0 1267300 -11.903401 -11.903401 -0.002092712 -0.012097719 0.0079051551 -0.0020855724 -11.903401 0 1267400 -11.903401 -11.903401 2.4632131e-06 -2.0698453e-05 9.9118389e-05 -7.1030297e-05 -11.903401 0 1267500 -11.903401 -11.903401 -3.946719e-06 -6.1937748e-06 4.9509909e-06 -1.0597373e-05 -11.903401 0 1267600 -11.903401 -11.903401 -4.1435076e-08 2.9439952e-08 2.5404038e-07 -4.0778556e-07 -11.903401 0 1267700 -11.903401 -11.903401 1.8924545e-08 1.3539872e-07 2.8119418e-08 -1.067445e-07 -11.903401 0 1267800 -11.903401 -11.903401 1.1667183e-09 -1.0543618e-08 4.3600705e-09 9.6837022e-09 -11.903401 0 1267808 -11.903401 -11.903401 6.6845419e-09 9.2305195e-09 4.8044358e-10 1.0342663e-08 -11.903401 0 Loop time of 1.46921 on 1 procs for 806 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9032999778 -11.9034007524 -11.9034007524 Force two-norm initial, final = 0.0448988 6.4185e-12 Force max component initial, final = 0.0392352 4.64745e-12 Final line search alpha, max atom move = 1 4.64745e-12 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048691 | 0.048691 | 0.048691 | 0.0 | 3.31 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1607 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267808 -11.90696 -11.90696 -40.947106 25.992064 -36.414212 -112.41917 -11.90696 0 1267900 -11.907128 -11.907128 0.013192603 -0.19418768 0.29457006 -0.060804568 -11.907128 0 1268000 -11.907129 -11.907129 -0.33411332 -0.45618094 -0.41918823 -0.1269708 -11.907129 0 1268100 -11.907129 -11.907129 -0.010276188 0.055258063 -0.049039966 -0.037046662 -11.907129 0 1268200 -11.907129 -11.907129 -0.0019289574 0.003927303 -0.0015864815 -0.0081276936 -11.907129 0 1268300 -11.907129 -11.907129 -0.00032646614 -0.00023920786 -0.00029246581 -0.00044772474 -11.907129 0 1268400 -11.907129 -11.907129 -1.2848968e-05 -1.2494743e-05 -1.4716044e-05 -1.1336115e-05 -11.907129 0 1268500 -11.907129 -11.907129 -1.5099778e-07 -5.6188392e-07 -1.9302247e-07 3.0191304e-07 -11.907129 0 1268501 -11.907129 -11.907129 -5.8615217e-08 1.8049977e-08 -4.0895925e-08 -1.529997e-07 -11.907129 0 Loop time of 1.40404 on 1 procs for 693 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9069600374 -11.9071287411 -11.9071287411 Force two-norm initial, final = 0.0579504 1.22604e-10 Force max component initial, final = 0.0505053 6.87389e-11 Final line search alpha, max atom move = 1 6.87389e-11 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045299 | 0.045299 | 0.045299 | 0.0 | 3.23 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1391 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268501 -11.911243 -11.911243 -45.382758 34.088389 -44.446042 -125.79062 -11.911243 0 1268600 -11.911469 -11.911469 1.1783332 3.9645296 -0.71801842 0.28848851 -11.911469 0 1268700 -11.911469 -11.911469 -0.017363961 -0.016700389 -0.024212652 -0.011178843 -11.911469 0 1268800 -11.911469 -11.911469 0.00030038231 0.00019010899 0.00039319689 0.00031784106 -11.911469 0 1268815 -11.911469 -11.911469 0.00016345489 0.00029949885 0.00031589274 -0.00012502693 -11.911469 0 Loop time of 0.523403 on 1 procs for 314 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 = -11.9112432872 -11.911468893 -11.911468893 Force two-norm initial, final = 0.0660368 2.63729e-07 Force max component initial, final = 0.0564997 1.41859e-07 Final line search alpha, max atom move = 1 1.41859e-07 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44476 | 0.44476 | 0.44476 | 0.0 | 84.97 Neigh | 0.0041718 | 0.0041718 | 0.0041718 | 0.0 | 0.80 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.66 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.07 Other | | 0.05492 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 1268815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268815 -11.915758 -11.915758 -47.924252 41.312272 -53.044169 -132.04086 -11.915758 0 1268900 -11.916002 -11.916002 3.8270249 0.81924401 7.4756308 3.1862 -11.916002 0 1269000 -11.916003 -11.916003 0.058317499 0.016072361 -0.051032427 0.20991256 -11.916003 0 1269100 -11.916003 -11.916003 -0.014118776 0.00065436514 -0.023680969 -0.019329724 -11.916003 0 1269170 -11.916003 -11.916003 1.1659789e-06 0.00010471064 -9.7723664e-05 -3.4890348e-06 -11.916003 0 Loop time of 0.740174 on 1 procs for 355 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9157576975 -11.916002606 -11.916002606 Force two-norm initial, final = 0.0707665 2.89943e-07 Force max component initial, final = 0.059292 5.60432e-08 Final line search alpha, max atom move = 0.5 2.80216e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 82.72 Neigh | 0.006711 | 0.006711 | 0.006711 | 0.0 | 0.91 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.09801 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 5 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 : 1269170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269170 -11.919843 -11.919843 -42.222163 49.805642 -59.178014 -117.29412 -11.919843 0 1269200 -11.920027 -11.920027 -3.5441225 -3.928403 -3.4740653 -3.229899 -11.920027 0 1269300 -11.92004 -11.92004 -0.040544067 0.0082449563 -0.07305846 -0.056818696 -11.92004 0 1269400 -11.92004 -11.92004 -0.017707345 -0.043419372 0.00031459461 -0.010017258 -11.92004 0 1269500 -11.92004 -11.92004 -0.0001351553 0.0001456838 -0.00058585826 3.4708571e-05 -11.92004 0 1269525 -11.92004 -11.92004 -9.9851165e-08 -3.125075e-06 1.3546188e-06 1.4709027e-06 -11.92004 0 Loop time of 0.581574 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9198432307 -11.9200396938 -11.9200396938 Force two-norm initial, final = 0.0666628 3.05751e-08 Force max component initial, final = 0.0526565 7.07318e-09 Final line search alpha, max atom move = 0.5 3.53659e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48138 | 0.48138 | 0.48138 | 0.0 | 82.77 Neigh | 0.0055258 | 0.0055258 | 0.0055258 | 0.0 | 0.95 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 3.55 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Other | | 0.07358 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 4 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 : 1269525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269525 -11.922527 -11.922527 -27.137989 56.795871 -62.232681 -75.977157 -11.922527 0 1269600 -11.922613 -11.922613 -0.86471627 -0.46949354 -1.280378 -0.84427726 -11.922613 0 1269700 -11.922613 -11.922613 -0.18855079 -0.011235312 -0.21382979 -0.34058728 -11.922613 0 1269800 -11.922613 -11.922613 -0.030319698 -0.045502579 -0.021574083 -0.02388243 -11.922613 0 1269900 -11.922613 -11.922613 -0.0059109702 -0.006174534 -0.0065307899 -0.0050275866 -11.922613 0 1269928 -11.922613 -11.922613 -6.4467069e-05 -0.00011456811 -0.00036197069 0.00028313759 -11.922613 0 Loop time of 0.929008 on 1 procs for 403 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9225273013 -11.9226134552 -11.9226134552 Force two-norm initial, final = 0.0528311 4.21154e-07 Force max component initial, final = 0.0341008 1.62473e-07 Final line search alpha, max atom move = 0.5 8.12365e-08 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7597 | 0.7597 | 0.7597 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062618 | 0.062618 | 0.062618 | 0.0 | 6.74 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.04 Other | | 0.1062 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269928 -11.922671 -11.922671 0.046141639 63.109383 -59.891083 -3.0798748 -11.922671 0 1270000 -11.922677 -11.922677 0.013124058 -0.063331666 -0.020634359 0.1233382 -11.922677 0 1270100 -11.922677 -11.922677 -0.0040950273 -0.0036126563 -0.0068967955 -0.0017756301 -11.922677 0 1270200 -11.922677 -11.922677 -2.4425634e-05 -2.0195259e-05 -5.05141e-06 -4.8030234e-05 -11.922677 0 1270283 -11.922677 -11.922677 7.037227e-10 -2.137449e-08 1.2614288e-08 1.0871369e-08 -11.922677 0 Loop time of 0.544796 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9226708206 -11.9226771766 -11.9226771766 Force two-norm initial, final = 0.0390736 1.13483e-10 Force max component initial, final = 0.0283215 2.31963e-11 Final line search alpha, max atom move = 0.5 1.15981e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46395 | 0.46395 | 0.46395 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 3.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.05982 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1270283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270283 -11.919431 -11.919431 35.750401 63.458792 -52.339196 96.131609 -11.919431 0 1270300 -11.91954 -11.91954 10.33413 36.141885 19.422042 -24.561538 -11.91954 0 1270400 -11.919554 -11.919554 -0.089649757 0.49013634 -0.35937607 -0.39970954 -11.919554 0 1270500 -11.919554 -11.919554 0.10907533 0.16585639 0.052231894 0.1091377 -11.919554 0 1270600 -11.919554 -11.919554 1.3673667e-05 0.00028371861 -0.00081374608 0.00057104847 -11.919554 0 1270644 -11.919554 -11.919554 -1.3441411e-08 -2.249553e-05 2.075217e-05 1.7030357e-06 -11.919554 0 Loop time of 0.733028 on 1 procs for 361 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9194306741 -11.919554023 -11.919554023 Force two-norm initial, final = 0.0595287 2.69397e-08 Force max component initial, final = 0.0431408 1.00955e-08 Final line search alpha, max atom move = 0.5 5.04774e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63507 | 0.63507 | 0.63507 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 3.35 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.07292 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1270644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270644 -11.912882 -11.912882 72.996337 57.314281 -40.25923 201.93396 -11.912882 0 1270700 -11.913366 -11.913366 0.44131882 -1.183839 11.746295 -9.2384995 -11.913366 0 1270800 -11.913377 -11.913377 -0.36079549 0.48092705 -1.0592776 -0.50403593 -11.913377 0 1270900 -11.913377 -11.913377 -0.0032548538 -0.01023695 -0.0048165187 0.0052889078 -11.913377 0 1271000 -11.913377 -11.913377 -7.7336666e-06 -4.217961e-05 2.1527582e-05 -2.5489714e-06 -11.913377 0 1271093 -11.913377 -11.913377 1.2205948e-06 5.4497148e-07 2.0434034e-06 1.0734094e-06 -11.913377 0 Loop time of 1.03793 on 1 procs for 449 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 = -11.9128816948 -11.9133772994 -11.9133772994 Force two-norm initial, final = 0.102962 1.69413e-09 Force max component initial, final = 0.090637 9.17607e-10 Final line search alpha, max atom move = 1 9.17607e-10 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88094 | 0.88094 | 0.88094 | 0.0 | 84.87 Neigh | 0.0081511 | 0.0081511 | 0.0081511 | 0.0 | 0.79 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 2.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.1179 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 Neighbor list builds = 6 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 : 1271093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271093 -11.904077 -11.904077 102.20424 45.176958 -27.025287 288.46105 -11.904077 0 1271100 -11.904742 -11.904742 35.968221 11.670859 43.403908 52.829897 -11.904742 0 1271200 -11.905021 -11.905021 0.10464259 4.1882102 -5.0660427 1.1917602 -11.905021 0 1271300 -11.905023 -11.905023 0.62050452 0.83363027 -0.11310747 1.1409908 -11.905023 0 1271400 -11.905023 -11.905023 -0.23439483 -0.43629682 -0.37092607 0.10403841 -11.905023 0 1271500 -11.905023 -11.905023 -0.063618859 -0.11053364 -0.071095292 -0.009227647 -11.905023 0 1271600 -11.905023 -11.905023 0.022708179 0.057610264 0.026945952 -0.016431679 -11.905023 0 1271700 -11.905023 -11.905023 0.0034752704 0.0092382094 -0.017082017 0.018269619 -11.905023 0 1271800 -11.905023 -11.905023 -0.00032129765 0.00084070967 -0.0015303867 -0.0002742159 -11.905023 0 1271900 -11.905023 -11.905023 -0.0023729806 -0.00024382375 -0.0043561421 -0.0025189761 -11.905023 0 1272000 -11.905023 -11.905023 6.5327425e-05 1.4614348e-05 0.00011441733 6.6950591e-05 -11.905023 0 1272100 -11.905023 -11.905023 -9.5250462e-06 -8.4121716e-06 -1.1102274e-05 -9.0606928e-06 -11.905023 0 1272150 -11.905023 -11.905023 -5.983324e-10 2.0405638e-08 -1.4204004e-07 1.198394e-07 -11.905023 0 Loop time of 2.02503 on 1 procs for 1057 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9040771302 -11.9050229963 -11.9050229963 Force two-norm initial, final = 0.141865 1.19316e-09 Force max component initial, final = 0.129518 3.21101e-10 Final line search alpha, max atom move = 0.5 1.6055e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6767 | 1.6767 | 1.6767 | 0.0 | 82.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070725 | 0.070725 | 0.070725 | 0.0 | 3.49 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.06 Other | | 0.2761 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272150 -11.894385 -11.894385 118.19994 29.996367 -15.973941 340.57741 -11.894385 0 1272200 -11.895607 -11.895607 -10.105966 -11.837348 -19.657998 1.1774483 -11.895607 0 1272300 -11.895636 -11.895636 0.20202722 0.3626793 0.50539977 -0.2619974 -11.895636 0 1272400 -11.895636 -11.895636 0.031616296 0.035994367 0.064493842 -0.0056393206 -11.895636 0 1272500 -11.895636 -11.895636 0.0050892689 0.0053368791 0.00441055 0.0055203777 -11.895636 0 1272505 -11.895636 -11.895636 -5.1571903e-06 0.00054658941 -0.00017709732 -0.00038496365 -11.895636 0 Loop time of 0.624416 on 1 procs for 355 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8943847891 -11.8956356619 -11.8956356619 Force two-norm initial, final = 0.165542 1.05306e-06 Force max component initial, final = 0.152992 2.45701e-07 Final line search alpha, max atom move = 0.5 1.2285e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53056 | 0.53056 | 0.53056 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 3.61 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.06 Other | | 0.0708 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272505 -11.884831 -11.884831 120.22686 13.118582 -8.1218987 355.68389 -11.884831 0 1272600 -11.886155 -11.886155 -0.12000279 0.028652687 0.56256799 -0.95122904 -11.886155 0 1272700 -11.886159 -11.886159 -0.14442094 -0.085589248 -0.1685974 -0.17907615 -11.886159 0 1272800 -11.886159 -11.886159 -0.0073712274 -0.0111809 -0.039965595 0.029032813 -11.886159 0 1272900 -11.886159 -11.886159 0.0069243741 0.014643456 0.0017180538 0.004411612 -11.886159 0 1273000 -11.886159 -11.886159 0.00046829601 0.00072308906 0.0008431612 -0.00016136224 -11.886159 0 1273100 -11.886159 -11.886159 9.327724e-05 -0.00011286547 0.00024532717 0.00014737002 -11.886159 0 1273200 -11.886159 -11.886159 2.3498353e-05 1.5982603e-05 -6.9218372e-06 6.1434292e-05 -11.886159 0 1273211 -11.886159 -11.886159 2.1181953e-08 -1.1660882e-06 6.511055e-08 1.1645235e-06 -11.886159 0 Loop time of 1.32463 on 1 procs for 706 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8848310451 -11.886158634 -11.886158634 Force two-norm initial, final = 0.172054 1.79974e-08 Force max component initial, final = 0.159869 5.33467e-09 Final line search alpha, max atom move = 0.5 2.66733e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 83.10 Neigh | 0.010087 | 0.010087 | 0.010087 | 0.0 | 0.76 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 3.51 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.1663 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 9 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 : 1273211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273211 -11.87599 -11.87599 114.80479 1.1155023 -2.8115942 346.11047 -11.87599 0 1273300 -11.87722 -11.87722 1.7504778 0.060649168 -2.656516 7.8473002 -11.87722 0 1273400 -11.877223 -11.877223 -0.095059244 -0.26593301 -0.025426969 0.0061822453 -11.877223 0 1273500 -11.877223 -11.877223 -0.00059598314 0.0014881508 -0.001681772 -0.0015943282 -11.877223 0 1273578 -11.877223 -11.877223 0.0017692004 0.002123097 0.0016917091 0.0014927951 -11.877223 0 Loop time of 0.709477 on 1 procs for 367 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 = -11.8759903969 -11.8772228094 -11.8772228094 Force two-norm initial, final = 0.166984 1.40792e-06 Force max component initial, final = 0.15566 9.55529e-07 Final line search alpha, max atom move = 1 9.55529e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58523 | 0.58523 | 0.58523 | 0.0 | 82.49 Neigh | 0.01848 | 0.01848 | 0.01848 | 0.0 | 2.60 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 3.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.07877 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 14 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 : 1273578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273578 -11.868108 -11.868108 104.28391 -6.0720768 -0.77251807 319.69633 -11.868108 0 1273600 -11.869057 -11.869057 2.5021825 10.145513 -19.29649 16.657524 -11.869057 0 1273700 -11.86915 -11.86915 -0.37881307 -0.22260995 0.46510863 -1.3789379 -11.86915 0 1273800 -11.869151 -11.869151 -0.050297712 -0.13587032 0.17584049 -0.19086331 -11.869151 0 1273900 -11.869151 -11.869151 0.10838033 0.12485196 0.36201717 -0.16172814 -11.869151 0 1274000 -11.869151 -11.869151 0.0052743244 -0.00071405808 0.0090265626 0.0075104687 -11.869151 0 1274100 -11.869151 -11.869151 0.00050982104 2.9469915e-05 0.00064602835 0.00085396485 -11.869151 0 1274200 -11.869151 -11.869151 5.7686146e-05 6.9645958e-06 6.5057118e-05 0.00010103673 -11.869151 0 1274298 -11.869151 -11.869151 6.452467e-05 5.8652874e-05 2.7207018e-05 0.00010771412 -11.869151 0 Loop time of 1.87942 on 1 procs for 720 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8681075709 -11.8691505551 -11.8691505551 Force two-norm initial, final = 0.154041 5.67487e-08 Force max component initial, final = 0.143867 4.84711e-08 Final line search alpha, max atom move = 1 4.84711e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 82.34 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 1.36 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 2.90 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.05 Other | | 0.2507 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 Neighbor list builds = 7 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 : 1274298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274298 -11.861257 -11.861257 93.225731 -9.2641449 1.3139936 287.62734 -11.861257 0 1274300 -11.861332 -11.861332 23.569054 68.434903 65.885168 -63.612908 -11.861332 0 1274400 -11.862092 -11.862092 1.470519 0.99051735 2.2493737 1.171666 -11.862092 0 1274500 -11.862092 -11.862092 -0.045936389 -0.066401197 0.039997647 -0.11140562 -11.862092 0 1274600 -11.862092 -11.862092 -0.0018043079 0.0023935826 -0.0076869212 -0.00011958522 -11.862092 0 1274700 -11.862092 -11.862092 -0.0049258482 -0.0035462436 -0.0046213769 -0.0066099241 -11.862092 0 1274709 -11.862092 -11.862092 0.00413962 0.0042042834 0.0035082016 0.004706375 -11.862092 0 Loop time of 1.57484 on 1 procs for 411 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 = -11.8612573998 -11.8620920828 -11.8620920828 Force two-norm initial, final = 0.138299 4.27756e-06 Force max component initial, final = 0.129509 2.1191e-06 Final line search alpha, max atom move = 1 2.1191e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 85.46 Neigh | 0.013308 | 0.013308 | 0.013308 | 0.0 | 0.85 Comm | 0.05595 | 0.05595 | 0.05595 | 0.0 | 3.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.04 Other | | 0.1589 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 6 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 : 1274709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274709 -11.855454 -11.855454 78.193162 -13.118949 1.7778887 245.92055 -11.855454 0 1274800 -11.856075 -11.856075 -0.032512304 0.078533127 -0.12657832 -0.049491721 -11.856075 0 1274900 -11.856075 -11.856075 -0.035838924 -0.073814642 0.011992064 -0.045694193 -11.856075 0 1275000 -11.856075 -11.856075 0.0062310383 0.00051920998 0.018014908 0.00015899674 -11.856075 0 1275100 -11.856075 -11.856075 0.0011718551 -0.00034191691 -0.00071584516 0.0045733273 -11.856075 0 1275200 -11.856075 -11.856075 3.5375493e-05 -0.00013063382 0.00010848053 0.00012827977 -11.856075 0 1275300 -11.856075 -11.856075 -7.938225e-08 9.3902759e-07 -9.9767749e-07 -1.7949685e-07 -11.856075 0 1275400 -11.856075 -11.856075 -1.7540536e-07 -1.6868982e-07 -2.2437151e-07 -1.3315474e-07 -11.856075 0 1275429 -11.856075 -11.856075 -3.7874241e-10 2.6615959e-09 -3.4409134e-09 -3.5690978e-10 -11.856075 0 Loop time of 2.28067 on 1 procs for 720 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.855453936 -11.8560753123 -11.8560753123 Force two-norm initial, final = 0.118341 6.34273e-12 Force max component initial, final = 0.110789 1.5508e-12 Final line search alpha, max atom move = 0.5 7.75398e-13 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9092 | 1.9092 | 1.9092 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 4.62 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.05 Other | | 0.265 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 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 : 1275429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275429 -11.850632 -11.850632 64.037157 -14.562567 1.0281647 205.64587 -11.850632 0 1275500 -11.851069 -11.851069 -2.1862648 -1.1451573 -0.45247547 -4.9611615 -11.851069 0 1275600 -11.851071 -11.851071 -0.0064520008 -0.0040914891 0.031899214 -0.047163727 -11.851071 0 1275700 -11.851071 -11.851071 7.7977708e-05 -0.0019152035 0.0013424946 0.00080664197 -11.851071 0 1275800 -11.851071 -11.851071 -0.00063253557 -0.00040351099 -0.00062859479 -0.00086550092 -11.851071 0 1275898 -11.851071 -11.851071 -1.0422574e-05 -2.080337e-06 -3.5701999e-06 -2.5617186e-05 -11.851071 0 Loop time of 0.990644 on 1 procs for 469 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8506316355 -11.8510713074 -11.8510713074 Force two-norm initial, final = 0.098986 1.17292e-08 Force max component initial, final = 0.0926879 1.1546e-08 Final line search alpha, max atom move = 1 1.1546e-08 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83647 | 0.83647 | 0.83647 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034178 | 0.034178 | 0.034178 | 0.0 | 3.45 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.06 Other | | 0.1193 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275898 -11.846747 -11.846747 52.33071 -12.182412 2.101569 167.07297 -11.846747 0 1275900 -11.846772 -11.846772 13.630002 40.299625 35.91057 -35.320189 -11.846772 0 1276000 -11.847039 -11.847039 -0.074055522 -2.59279 1.8497233 0.52090016 -11.847039 0 1276100 -11.847039 -11.847039 -0.036807996 -0.023331032 -0.039881048 -0.047211909 -11.847039 0 1276200 -11.847039 -11.847039 -0.0028676906 -0.0011599335 -0.0078577091 0.00041457083 -11.847039 0 1276300 -11.847039 -11.847039 -0.00046266179 -0.0011751095 -0.00067839413 0.00046551824 -11.847039 0 1276400 -11.847039 -11.847039 -2.8454624e-06 3.9030225e-07 -6.9554362e-06 -1.9712534e-06 -11.847039 0 1276500 -11.847039 -11.847039 -4.8322492e-08 -8.2803278e-08 -3.9028048e-08 -2.313615e-08 -11.847039 0 1276589 -11.847039 -11.847039 3.6261214e-09 7.4697424e-09 -8.5072702e-10 4.2593489e-09 -11.847039 0 Loop time of 1.54572 on 1 procs for 691 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.84674656 -11.8470394043 -11.8470394043 Force two-norm initial, final = 0.080354 4.02929e-12 Force max component initial, final = 0.0753321 3.36927e-12 Final line search alpha, max atom move = 1 3.36927e-12 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 83.67 Neigh | 0.0052881 | 0.0052881 | 0.0052881 | 0.0 | 0.34 Comm | 0.051525 | 0.051525 | 0.051525 | 0.0 | 3.33 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.1947 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 4 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 : 1276589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276589 -11.843753 -11.843753 38.893405 -12.227671 1.273324 127.63456 -11.843753 0 1276600 -11.843894 -11.843894 0.59406994 -3.8910025 4.5986766 1.0745357 -11.843894 0 1276700 -11.843929 -11.843929 -0.10904621 -0.23828453 0.1038014 -0.1926555 -11.843929 0 1276800 -11.843929 -11.843929 -0.014180992 0.088785954 -0.032839414 -0.098489515 -11.843929 0 1276900 -11.843929 -11.843929 -0.00050242716 -0.071716597 0.041056748 0.029152568 -11.843929 0 1277000 -11.843929 -11.843929 -0.00058121509 -0.0068353721 0.004984026 0.00010770081 -11.843929 0 1277100 -11.843929 -11.843929 -1.0491577e-05 -4.0609531e-06 -2.8134169e-05 7.2038964e-07 -11.843929 0 1277200 -11.843929 -11.843929 2.7035223e-07 -1.1545251e-07 1.5406011e-06 -6.1409193e-07 -11.843929 0 1277266 -11.843929 -11.843929 -1.2768733e-08 -5.5475277e-08 5.2785643e-09 1.1890514e-08 -11.843929 0 Loop time of 1.09525 on 1 procs for 677 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8437534742 -11.8439288548 -11.8439288548 Force two-norm initial, final = 0.0615108 2.83655e-11 Force max component initial, final = 0.0575686 2.50287e-11 Final line search alpha, max atom move = 1 2.50287e-11 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91628 | 0.91628 | 0.91628 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046628 | 0.046628 | 0.046628 | 0.0 | 4.26 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.1315 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277266 -11.84161 -11.84161 28.219631 -8.1346686 0.92095406 91.872607 -11.84161 0 1277300 -11.841697 -11.841697 2.775808 0.78088146 3.4249151 4.1216276 -11.841697 0 1277400 -11.841701 -11.841701 -0.022728335 0.045152461 0.13265483 -0.2459923 -11.841701 0 1277429 -11.841701 -11.841701 0.0018899215 0.0043622504 0.0049564267 -0.0036489126 -11.841701 0 Loop time of 0.291779 on 1 procs for 163 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8416095825 -11.8417014212 -11.8417014212 Force two-norm initial, final = 0.0442011 6.30988e-06 Force max component initial, final = 0.041449 2.23651e-06 Final line search alpha, max atom move = 1 2.23651e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23738 | 0.23738 | 0.23738 | 0.0 | 81.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 8.82 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.06 Other | | 0.02845 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277429 -11.840286 -11.840286 17.240155 -5.1713131 0.22641769 56.665361 -11.840286 0 1277500 -11.840321 -11.840321 0.54184997 1.8956449 0.59744726 -0.86754227 -11.840321 0 1277600 -11.840321 -11.840321 0.47073437 0.69687034 0.86089083 -0.14555806 -11.840321 0 1277700 -11.840321 -11.840321 0.057763629 0.065419062 0.12746272 -0.019590898 -11.840321 0 1277800 -11.840321 -11.840321 0.021261839 0.021072712 0.021204917 0.021507889 -11.840321 0 1277900 -11.840321 -11.840321 0.003438737 0.0019884134 0.0019500049 0.0063777927 -11.840321 0 1278000 -11.840321 -11.840321 8.5974691e-05 -5.4934512e-05 -6.1430819e-05 0.0003742894 -11.840321 0 1278100 -11.840321 -11.840321 -6.4490635e-06 -3.2167545e-05 -3.1720588e-05 4.4540943e-05 -11.840321 0 1278135 -11.840321 -11.840321 -3.4988551e-08 2.927353e-06 -2.9646071e-06 -6.7711563e-08 -11.840321 0 Loop time of 2.31232 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8402860371 -11.8403212885 -11.8403212885 Force two-norm initial, final = 0.0272507 3.36509e-09 Force max component initial, final = 0.0255699 1.3379e-09 Final line search alpha, max atom move = 0.5 6.68951e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9534 | 1.9534 | 1.9534 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068441 | 0.068441 | 0.068441 | 0.0 | 2.96 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.2894 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278135 -11.839764 -11.839764 6.6984424 -1.6474666 -0.092712896 21.835507 -11.839764 0 1278200 -11.83977 -11.83977 0.22366306 0.32844865 -0.035717647 0.37825819 -11.83977 0 1278300 -11.83977 -11.83977 0.0059498659 0.12463084 -0.061064915 -0.045716324 -11.83977 0 1278400 -11.83977 -11.83977 -0.04052433 -0.012002041 -0.079487713 -0.030083235 -11.83977 0 1278500 -11.83977 -11.83977 -0.0001988661 -0.0045702579 0.0068436435 -0.0028699839 -11.83977 0 1278600 -11.83977 -11.83977 0.00054419558 0.00032823222 0.00053525639 0.00076909814 -11.83977 0 1278700 -11.83977 -11.83977 5.1560764e-05 0.00012582442 0.00035815229 -0.00032929442 -11.83977 0 1278704 -11.83977 -11.83977 0.00041655951 0.00083719578 0.00055221979 -0.00013973705 -11.83977 0 Loop time of 1.02393 on 1 procs for 569 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8397643132 -11.8397698704 -11.8397698704 Force two-norm initial, final = 0.0105217 4.64023e-07 Force max component initial, final = 0.00985429 3.77842e-07 Final line search alpha, max atom move = 1 3.77842e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84745 | 0.84745 | 0.84745 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 4.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.06 Other | | 0.1289 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278704 -11.840038 -11.840038 -2.4354772 2.1545387 -0.024156967 -9.4368134 -11.840038 0 1278800 -11.840039 -11.840039 0.003849543 0.0063107671 0.0011323484 0.0041055134 -11.840039 0 1278900 -11.840039 -11.840039 0.00048452616 0.00047778239 0.00034112847 0.00063466763 -11.840039 0 1279000 -11.840039 -11.840039 3.5570459e-07 3.4220358e-07 -8.4344025e-07 1.5683504e-06 -11.840039 0 1279002 -11.840039 -11.840039 -9.4485381e-08 -3.8579641e-07 8.6283718e-07 -7.6049692e-07 -11.840039 0 Loop time of 0.507248 on 1 procs for 298 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.840038186 -11.8400393635 -11.8400393635 Force two-norm initial, final = 0.00468169 8.49773e-10 Force max component initial, final = 0.004259 3.89408e-10 Final line search alpha, max atom move = 0.5 1.94704e-10 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41764 | 0.41764 | 0.41764 | 0.0 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.06 Other | | 0.06996 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279002 -11.841107 -11.841107 -13.236252 3.2789931 -0.019980852 -42.967767 -11.841107 0 1279100 -11.841129 -11.841129 -1.3262353 -2.1198012 0.12117607 -1.9800808 -11.841129 0 1279200 -11.841129 -11.841129 0.11708114 0.13666271 -0.011867206 0.22644791 -11.841129 0 1279300 -11.841129 -11.841129 0.022783465 0.038206238 0.069427044 -0.039282888 -11.841129 0 1279400 -11.841129 -11.841129 -0.0020616591 -0.0017287872 -0.0019198243 -0.0025363658 -11.841129 0 1279500 -11.841129 -11.841129 -5.7249259e-05 5.5679004e-06 5.6742618e-05 -0.0002340583 -11.841129 0 1279600 -11.841129 -11.841129 -3.9847985e-05 -9.7976264e-05 -4.1932331e-05 2.0364639e-05 -11.841129 0 1279700 -11.841129 -11.841129 -2.6467266e-06 -2.0608102e-06 -6.335615e-06 4.562454e-07 -11.841129 0 1279800 -11.841129 -11.841129 -7.0646358e-07 -2.7882759e-06 7.066733e-07 -3.7788111e-08 -11.841129 0 1279819 -11.841129 -11.841129 -3.9118193e-07 -5.918572e-07 -1.6220699e-07 -4.194816e-07 -11.841129 0 Loop time of 1.45177 on 1 procs for 817 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8411074641 -11.8411288318 -11.8411288318 Force two-norm initial, final = 0.0206347 3.5946e-10 Force max component initial, final = 0.0193918 2.67085e-10 Final line search alpha, max atom move = 1 2.67085e-10 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063184 | 0.063184 | 0.063184 | 0.0 | 4.35 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.06 Other | | 0.1637 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 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 : 1279819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279819 -11.842987 -11.842987 -23.04014 6.4310255 -0.95843885 -74.593007 -11.842987 0 1279900 -11.843051 -11.843051 2.4742427 -0.28887309 4.7951118 2.9164896 -11.843051 0 1280000 -11.843052 -11.843052 -0.23158304 -0.53339727 -0.5041121 0.34276026 -11.843052 0 1280100 -11.843052 -11.843052 -0.082843749 -0.25213777 0.10756877 -0.10396225 -11.843052 0 1280200 -11.843052 -11.843052 -0.015377226 0.048619392 -0.25206655 0.15731548 -11.843052 0 1280300 -11.843052 -11.843052 -0.0032639478 -0.0032515547 -0.0087406746 0.0022003858 -11.843052 0 1280400 -11.843052 -11.843052 -0.00097672298 -0.0017875968 -0.00068178194 -0.00046079016 -11.843052 0 1280500 -11.843052 -11.843052 -2.3986321e-05 -4.9044042e-06 -2.9998745e-05 -3.7055812e-05 -11.843052 0 1280526 -11.843052 -11.843052 -2.1815631e-08 -5.1771364e-08 -1.2570937e-08 -1.1045934e-09 -11.843052 0 Loop time of 1.11659 on 1 procs for 707 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8429867363 -11.8430524613 -11.8430524613 Force two-norm initial, final = 0.0358584 7.7865e-10 Force max component initial, final = 0.0336614 1.48354e-10 Final line search alpha, max atom move = 0.5 7.41771e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94629 | 0.94629 | 0.94629 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 3.87 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.126 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280526 -11.845707 -11.845707 -32.80935 8.7602889 -1.4682252 -105.72011 -11.845707 0 1280600 -11.845839 -11.845839 4.8641136 6.9633703 5.8704502 1.7585205 -11.845839 0 1280700 -11.845841 -11.845841 -0.36485882 -1.5882188 0.91694263 -0.42330024 -11.845841 0 1280800 -11.845841 -11.845841 -0.11994863 -0.42630172 -0.021782054 0.088237881 -11.845841 0 1280900 -11.845841 -11.845841 -0.036463795 0.0016327487 -0.016128299 -0.094895834 -11.845841 0 1281000 -11.845841 -11.845841 0.0002029024 -0.01170232 -0.015475388 0.027786416 -11.845841 0 1281100 -11.845841 -11.845841 0.00071807436 0.0012983649 0.0013569671 -0.00050110898 -11.845841 0 1281200 -11.845841 -11.845841 -0.00053292346 -0.00060638417 -0.00058916236 -0.00040322385 -11.845841 0 1281216 -11.845841 -11.845841 -6.6004598e-05 0.00019499417 5.2455207e-05 -0.00044546317 -11.845841 0 Loop time of 1.40818 on 1 procs for 690 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8457065711 -11.8458413211 -11.8458413211 Force two-norm initial, final = 0.0508248 2.28938e-07 Force max component initial, final = 0.0477002 2.00989e-07 Final line search alpha, max atom move = 1 2.00989e-07 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 86.45 Neigh | 0.0063901 | 0.0063901 | 0.0063901 | 0.0 | 0.45 Comm | 0.040516 | 0.040516 | 0.040516 | 0.0 | 2.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.05 Other | | 0.143 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 6 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 : 1281216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281216 -11.84931 -11.84931 -41.975278 10.807776 -1.257501 -135.47611 -11.84931 0 1281300 -11.849533 -11.849533 -2.3239451 -2.4519541 3.05038 -7.5702613 -11.849533 0 1281400 -11.849538 -11.849538 -0.59691471 -0.48302953 -1.8890719 0.58135734 -11.849538 0 1281500 -11.849538 -11.849538 0.032013937 -0.044905197 0.68837637 -0.54742936 -11.849538 0 1281600 -11.849538 -11.849538 0.01210613 0.14827073 -0.15110717 0.039154829 -11.849538 0 1281700 -11.849538 -11.849538 -0.074540893 -0.011576726 -0.10440712 -0.10763883 -11.849538 0 1281800 -11.849538 -11.849538 0.0009228224 0.0006318132 0.0011016875 0.0010349665 -11.849538 0 1281900 -11.849538 -11.849538 -0.00011909446 0.00049906394 -0.00055798226 -0.00029836505 -11.849538 0 1281922 -11.849538 -11.849538 -2.5902315e-08 2.4787651e-05 -7.6622387e-07 -2.4099134e-05 -11.849538 0 Loop time of 1.32631 on 1 procs for 706 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8493100336 -11.8495379834 -11.8495379834 Force two-norm initial, final = 0.0651841 6.09779e-08 Force max component initial, final = 0.0611115 1.45075e-08 Final line search alpha, max atom move = 0.5 7.25375e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0941 | 1.0941 | 1.0941 | 0.0 | 82.49 Neigh | 0.011219 | 0.011219 | 0.011219 | 0.0 | 0.85 Comm | 0.059115 | 0.059115 | 0.059115 | 0.0 | 4.46 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.06 Other | | 0.1609 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 8 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 : 1281922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281922 -11.853838 -11.853838 -52.655561 10.671009 -2.0335479 -166.60414 -11.853838 0 1282000 -11.854182 -11.854182 -0.36574973 0.041144855 -0.9517116 -0.18668244 -11.854182 0 1282100 -11.854188 -11.854188 0.21160576 0.4491771 -0.10471261 0.29035279 -11.854188 0 1282200 -11.854188 -11.854188 -0.0030091518 0.0062130071 -0.0053376325 -0.00990283 -11.854188 0 1282277 -11.854188 -11.854188 6.1242578e-08 3.0789117e-06 -7.0188507e-06 4.1236667e-06 -11.854188 0 Loop time of 0.685068 on 1 procs for 355 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8538383534 -11.8541876489 -11.8541876489 Force two-norm initial, final = 0.0800705 3.51294e-08 Force max component initial, final = 0.0751303 7.53118e-09 Final line search alpha, max atom move = 0.5 3.76559e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.577 | 0.577 | 0.577 | 0.0 | 84.22 Neigh | 0.0084453 | 0.0084453 | 0.0084453 | 0.0 | 1.23 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 4.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.05 Other | | 0.07021 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 7 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 : 1282277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282277 -11.85934 -11.85934 -62.695057 10.685704 -2.5874466 -196.18343 -11.85934 0 1282300 -11.859778 -11.859778 -11.831324 8.9429572 -7.4792295 -36.9577 -11.859778 0 1282400 -11.859834 -11.859834 0.24874889 -0.37576992 1.3615639 -0.23954735 -11.859834 0 1282500 -11.859835 -11.859835 -0.060674593 0.15449924 -0.50952008 0.17299706 -11.859835 0 1282600 -11.859835 -11.859835 -0.23103086 -0.19202945 -0.23252491 -0.26853823 -11.859835 0 1282700 -11.859835 -11.859835 0.0074321492 0.0088874128 0.024755326 -0.011346292 -11.859835 0 1282800 -11.859835 -11.859835 0.0017284079 0.0025282874 0.0024533852 0.00020355099 -11.859835 0 1282900 -11.859835 -11.859835 4.5038626e-05 1.8392616e-05 6.7555449e-05 4.9167814e-05 -11.859835 0 1282984 -11.859835 -11.859835 8.8874165e-10 7.9294607e-08 -2.4663236e-08 -5.1965146e-08 -11.859835 0 Loop time of 1.71215 on 1 procs for 707 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8593402687 -11.8598350635 -11.8598350635 Force two-norm initial, final = 0.0942945 1.4852e-09 Force max component initial, final = 0.088436 3.34556e-10 Final line search alpha, max atom move = 0.5 1.67278e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 80.37 Neigh | 0.031233 | 0.031233 | 0.031233 | 0.0 | 1.82 Comm | 0.051129 | 0.051129 | 0.051129 | 0.0 | 2.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.05 Other | | 0.2527 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 22 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 : 1282984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282984 -11.865852 -11.865852 -71.927667 9.2625899 -1.3214343 -223.72416 -11.865852 0 1283000 -11.8664 -11.8664 -30.273128 -34.709044 -5.2996727 -50.810666 -11.8664 0 1283100 -11.86651 -11.86651 -5.0665168 -4.1868202 -2.4459612 -8.5667689 -11.86651 0 1283200 -11.866512 -11.866512 -0.40659702 -0.83905701 -0.26407056 -0.11666348 -11.866512 0 1283300 -11.866512 -11.866512 0.20615899 0.66405446 0.10405552 -0.14963302 -11.866512 0 1283400 -11.866512 -11.866512 -0.00026232194 -0.00085358332 0.00060202142 -0.00053540393 -11.866512 0 1283500 -11.866512 -11.866512 -4.7023239e-06 -7.472654e-06 -2.2556359e-06 -4.3786819e-06 -11.866512 0 1283578 -11.866512 -11.866512 1.2554995e-09 8.5676981e-10 4.0543235e-09 -1.1445947e-09 -11.866512 0 Loop time of 1.3636 on 1 procs for 594 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8658521258 -11.8665117855 -11.8665117855 Force two-norm initial, final = 0.107574 4.1772e-12 Force max component initial, final = 0.100806 1.826e-12 Final line search alpha, max atom move = 0.5 9.12998e-13 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 83.42 Neigh | 0.027101 | 0.027101 | 0.027101 | 0.0 | 1.99 Comm | 0.044964 | 0.044964 | 0.044964 | 0.0 | 3.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1531 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9172 ave 9172 max 9172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 18 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 : 1283578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283578 -11.873381 -11.873381 -81.700384 5.8307006 -0.033415593 -250.89844 -11.873381 0 1283600 -11.874128 -11.874128 6.6777186 2.4355603 11.281389 6.3162069 -11.874128 0 1283700 -11.87422 -11.87422 1.1160052 0.20573139 3.5021986 -0.35991442 -11.87422 0 1283800 -11.87422 -11.87422 -0.12141186 0.16002391 -0.61219134 0.087931835 -11.87422 0 1283900 -11.87422 -11.87422 0.021909121 0.010165446 0.0099136217 0.045648297 -11.87422 0 1284000 -11.87422 -11.87422 0.02177266 -0.020363887 0.040520532 0.045161335 -11.87422 0 1284100 -11.87422 -11.87422 -0.00061913772 3.7735399e-05 -0.0040340583 0.0021389097 -11.87422 0 1284200 -11.87422 -11.87422 -0.0015037955 0.00013363609 -0.0040945314 -0.00055049114 -11.87422 0 1284277 -11.87422 -11.87422 0.0010021544 0.00090337274 0.0012503568 0.00085273374 -11.87422 0 Loop time of 1.69435 on 1 procs for 699 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8733807811 -11.8742198531 -11.8742198531 Force two-norm initial, final = 0.120581 8.07554e-07 Force max component initial, final = 0.112994 5.62827e-07 Final line search alpha, max atom move = 1 5.62827e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 80.61 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 1.06 Comm | 0.067808 | 0.067808 | 0.067808 | 0.0 | 4.00 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.2417 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 13 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 : 1284277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284277 -11.881857 -11.881857 -88.920994 0.68407696 1.3608308 -268.80789 -11.881857 0 1284300 -11.882757 -11.882757 -7.1902544 8.3123655 -9.4365552 -20.446573 -11.882757 0 1284400 -11.882852 -11.882852 2.1411331 4.5066763 2.8544829 -0.93775971 -11.882852 0 1284500 -11.882855 -11.882855 1.1441218 1.0679562 1.4368243 0.92758492 -11.882855 0 1284600 -11.882856 -11.882856 0.83432385 0.98874078 1.2323532 0.28187758 -11.882856 0 1284700 -11.882857 -11.882857 -0.0037045907 0.00080296606 0.015937634 -0.027854372 -11.882857 0 1284800 -11.882857 -11.882857 -0.00024436872 0.0011505052 -0.00046102556 -0.0014225858 -11.882857 0 1284900 -11.882857 -11.882857 -6.913306e-07 1.0222871e-06 -6.967033e-07 -2.3995755e-06 -11.882857 0 1285000 -11.882857 -11.882857 -5.2759078e-08 4.0936041e-08 -1.1212919e-07 -8.7084087e-08 -11.882857 0 1285100 -11.882857 -11.882857 -1.2265678e-10 -1.6782289e-09 1.5408967e-10 1.1561689e-09 -11.882857 0 1285131 -11.882857 -11.882857 1.4971071e-09 2.6664427e-09 1.0321922e-09 7.9268623e-10 -11.882857 0 Loop time of 1.61232 on 1 procs for 854 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 = -11.8818570552 -11.8828565386 -11.8828565386 Force two-norm initial, final = 0.129449 1.34294e-12 Force max component initial, final = 0.120992 1.19934e-12 Final line search alpha, max atom move = 1 1.19934e-12 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 82.07 Neigh | 0.033692 | 0.033692 | 0.033692 | 0.0 | 2.09 Comm | 0.062885 | 0.062885 | 0.062885 | 0.0 | 3.90 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.1912 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 24 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 : 1285131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285131 -11.891059 -11.891059 -94.644862 -7.1987991 4.8354424 -281.57123 -11.891059 0 1285200 -11.892157 -11.892157 1.2906149 -6.0329695 -3.7618679 13.666682 -11.892157 0 1285300 -11.892171 -11.892171 -0.26031716 -0.88832629 0.19436615 -0.086991353 -11.892171 0 1285400 -11.892172 -11.892172 -0.02219655 -0.040363403 -0.096284754 0.070058506 -11.892172 0 1285500 -11.892172 -11.892172 -0.0040012373 0.015539726 -0.019008376 -0.0085350619 -11.892172 0 1285600 -11.892172 -11.892172 -0.0032298186 -0.0050382086 -0.00086211577 -0.0037891313 -11.892172 0 1285700 -11.892172 -11.892172 -0.0078988295 -0.0096428053 -0.0053519164 -0.0087017667 -11.892172 0 1285800 -11.892172 -11.892172 -0.0017088171 -0.00034842294 -0.0046458727 -0.00013215564 -11.892172 0 1285870 -11.892172 -11.892172 -0.00031836766 -0.0006814532 8.9169133e-05 -0.00036281892 -11.892172 0 Loop time of 1.41968 on 1 procs for 739 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 = -11.8910588455 -11.8921715341 -11.8921715341 Force two-norm initial, final = 0.135753 3.50933e-07 Force max component initial, final = 0.126661 3.06319e-07 Final line search alpha, max atom move = 1 3.06319e-07 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 82.37 Neigh | 0.023325 | 0.023325 | 0.023325 | 0.0 | 1.64 Comm | 0.05539 | 0.05539 | 0.05539 | 0.0 | 3.90 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.07 Other | | 0.1705 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 16 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 : 1285870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285870 -11.900544 -11.900544 -94.712428 -18.339366 10.509055 -276.30697 -11.900544 0 1285900 -11.901579 -11.901579 -13.347138 -26.223375 -14.421687 0.60364869 -11.901579 0 1286000 -11.901648 -11.901648 -1.5726384 -4.8667671 -1.745455 1.8943068 -11.901648 0 1286100 -11.901649 -11.901649 -0.15997328 -0.61659564 0.67493193 -0.53825614 -11.901649 0 1286200 -11.901649 -11.901649 -0.016400833 -0.040988561 -0.064583623 0.056369684 -11.901649 0 1286300 -11.901649 -11.901649 -0.0043801599 0.00759356 -0.015261505 -0.0054725342 -11.901649 0 1286400 -11.901649 -11.901649 0.012266622 0.022955639 0.0088422437 0.0050019845 -11.901649 0 1286500 -11.901649 -11.901649 6.3352079e-05 -4.417686e-05 0.00015854785 7.5685248e-05 -11.901649 0 1286600 -11.901649 -11.901649 4.5524293e-05 0.00016068366 7.0958125e-05 -9.5068902e-05 -11.901649 0 1286660 -11.901649 -11.901649 1.3555712e-06 1.9025667e-06 1.1203558e-06 1.0437912e-06 -11.901649 0 Loop time of 1.59878 on 1 procs for 790 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9005437282 -11.901649044 -11.901649044 Force two-norm initial, final = 0.133849 1.25714e-09 Force max component initial, final = 0.124217 8.54727e-10 Final line search alpha, max atom move = 1 8.54727e-10 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 84.10 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.95 Comm | 0.057402 | 0.057402 | 0.057402 | 0.0 | 3.59 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1802 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 1286660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286660 -11.909523 -11.909523 -89.334961 -31.352168 17.659902 -254.31262 -11.909523 0 1286700 -11.910397 -11.910397 11.739148 15.588912 31.698624 -12.070092 -11.910397 0 1286800 -11.910455 -11.910455 -4.711761 -6.513958 -2.3705842 -5.2507406 -11.910455 0 1286900 -11.910456 -11.910456 -0.0081837416 -0.0054584919 -0.013891746 -0.0052009866 -11.910456 0 1287000 -11.910456 -11.910456 -0.0047133004 -0.0030637926 -0.004885093 -0.0061910157 -11.910456 0 1287100 -11.910456 -11.910456 0.00017032077 5.5510023e-05 0.00025066776 0.00020478453 -11.910456 0 1287200 -11.910456 -11.910456 6.0960192e-08 -1.2965428e-07 1.5365243e-07 1.5888242e-07 -11.910456 0 1287300 -11.910456 -11.910456 1.137878e-09 9.6978502e-11 1.8109629e-09 1.5056926e-09 -11.910456 0 1287302 -11.910456 -11.910456 -4.6755941e-10 -5.087302e-10 -4.5531124e-10 -4.3863679e-10 -11.910456 0 Loop time of 1.42622 on 1 procs for 642 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9095225498 -11.910455911 -11.910455911 Force two-norm initial, final = 0.124011 5.6685e-13 Force max component initial, final = 0.114263 2.28436e-13 Final line search alpha, max atom move = 1 2.28436e-13 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 81.68 Neigh | 0.023832 | 0.023832 | 0.023832 | 0.0 | 1.67 Comm | 0.06778 | 0.06778 | 0.06778 | 0.0 | 4.75 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1687 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 16 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 : 1287302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287302 -11.916901 -11.916901 -71.853432 -44.706789 29.678536 -200.53204 -11.916901 0 1287400 -11.917482 -11.917482 -1.4236182 -3.0294427 0.83603614 -2.0774482 -11.917482 0 1287500 -11.917484 -11.917484 -0.0012894957 -0.45059619 0.18492248 0.26180523 -11.917484 0 1287600 -11.917485 -11.917485 0.010125281 -0.0057993043 -0.0043561538 0.0405313 -11.917485 0 1287700 -11.917485 -11.917485 -1.7132358e-05 -0.00028301045 -5.7643384e-06 0.00023737772 -11.917485 0 1287800 -11.917485 -11.917485 8.2778035e-06 1.2708827e-05 -1.0823151e-05 2.2947735e-05 -11.917485 0 1287900 -11.917485 -11.917485 6.1341069e-07 5.6482743e-07 6.4967287e-07 6.2573178e-07 -11.917485 0 1288000 -11.917485 -11.917485 -1.5137064e-10 7.5040923e-10 6.3519132e-10 -1.8397125e-09 -11.917485 0 1288041 -11.917485 -11.917485 2.039858e-09 1.4281562e-12 3.765982e-09 2.3521639e-09 -11.917485 0 Loop time of 1.58645 on 1 procs for 739 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 = -11.9169007997 -11.9174845303 -11.9174845303 Force two-norm initial, final = 0.10015 2.21513e-12 Force max component initial, final = 0.0900522 1.69033e-12 Final line search alpha, max atom move = 1 1.69033e-12 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 81.48 Neigh | 0.039884 | 0.039884 | 0.039884 | 0.0 | 2.51 Comm | 0.066758 | 0.066758 | 0.066758 | 0.0 | 4.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.186 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 14 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 : 1288041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288041 -11.921497 -11.921497 -46.453244 -58.065564 43.42767 -124.72184 -11.921497 0 1288100 -11.921707 -11.921707 2.6778013 -0.94568023 2.7203174 6.2587668 -11.921707 0 1288200 -11.921712 -11.921712 0.58001792 1.7844303 1.3042723 -1.3486489 -11.921712 0 1288300 -11.921713 -11.921713 0.43668875 1.0425771 -0.079124046 0.34661322 -11.921713 0 1288400 -11.921713 -11.921713 0.0023049895 0.018694556 -0.033421889 0.021642301 -11.921713 0 1288500 -11.921713 -11.921713 7.3725538e-06 -0.00018735091 0.00071059648 -0.00050112791 -11.921713 0 1288600 -11.921713 -11.921713 -0.00010177055 -0.00012118251 3.1819015e-05 -0.00021594815 -11.921713 0 1288700 -11.921713 -11.921713 -4.6881329e-06 -1.1052966e-05 -3.2883215e-06 2.7688871e-07 -11.921713 0 1288800 -11.921713 -11.921713 4.348007e-06 2.0912057e-06 7.5991962e-06 3.3536192e-06 -11.921713 0 1288900 -11.921713 -11.921713 -3.3759935e-09 -3.7122108e-09 -3.7684359e-09 -2.6473339e-09 -11.921713 0 1289000 -11.921713 -11.921713 -1.4041004e-09 -9.360636e-10 -1.4211837e-09 -1.8550539e-09 -11.921713 0 1289030 -11.921713 -11.921713 -1.2509992e-10 8.7661636e-11 8.6308364e-10 -1.326045e-09 -11.921713 0 Loop time of 1.9322 on 1 procs for 989 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.92149686 -11.9217126976 -11.9217126976 Force two-norm initial, final = 0.0685632 7.39031e-13 Force max component initial, final = 0.0559863 5.95284e-13 Final line search alpha, max atom move = 1 5.95284e-13 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 83.49 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 1.01 Comm | 0.072439 | 0.072439 | 0.072439 | 0.0 | 3.75 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.07 Other | | 0.2254 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 8 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 : 1289030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289030 -11.922702 -11.922702 -10.65865 -62.964211 58.563034 -27.574773 -11.922702 0 1289100 -11.922719 -11.922719 -0.19837914 -0.47487611 0.34880069 -0.46906201 -11.922719 0 1289200 -11.922719 -11.922719 -0.05875553 -0.084408567 -0.10276096 0.010902935 -11.922719 0 1289300 -11.922719 -11.922719 -0.031772574 -0.053320845 -0.057994405 0.015997529 -11.922719 0 1289400 -11.922719 -11.922719 -0.023802452 -0.044346242 -0.019875368 -0.0071857471 -11.922719 0 1289500 -11.922719 -11.922719 -0.00017763185 0.0011529834 -0.00050893568 -0.0011769433 -11.922719 0 1289567 -11.922719 -11.922719 -0.00011434374 0.00021579677 -0.00022138089 -0.0003374471 -11.922719 0 Loop time of 1.01349 on 1 procs for 537 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 = -11.9227022184 -11.922718919 -11.922718919 Force two-norm initial, final = 0.0408686 2.17133e-07 Force max component initial, final = 0.0282572 1.51442e-07 Final line search alpha, max atom move = 1 1.51442e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8434 | 0.8434 | 0.8434 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 3.96 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.1291 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1289567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289567 -11.920874 -11.920874 19.966509 -62.250765 65.363447 56.786846 -11.920874 0 1289600 -11.920921 -11.920921 -2.4403924 -1.155157 0.64044557 -6.8064657 -11.920921 0 1289700 -11.920922 -11.920922 0.035783804 0.045928098 -0.12087069 0.18229401 -11.920922 0 1289800 -11.920922 -11.920922 1.4466875e-06 -5.8986012e-05 -7.9699909e-05 0.00014302598 -11.920922 0 1289900 -11.920922 -11.920922 -5.1096487e-07 -1.1492981e-06 -4.6552061e-07 8.1924145e-08 -11.920922 0 1290000 -11.920922 -11.920922 6.7909882e-08 2.2255154e-07 1.1529006e-08 -3.0350904e-08 -11.920922 0 1290100 -11.920922 -11.920922 6.138267e-10 5.2476525e-10 -6.0596606e-10 1.9226809e-09 -11.920922 0 1290161 -11.920922 -11.920922 3.0624103e-10 5.6578604e-10 1.6771443e-09 -1.3242073e-09 -11.920922 0 Loop time of 1.52766 on 1 procs for 594 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9208736315 -11.920922062 -11.920922062 Force two-norm initial, final = 0.049004 1.03014e-12 Force max component initial, final = 0.0293324 7.52545e-13 Final line search alpha, max atom move = 1 7.52545e-13 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059387 | 0.059387 | 0.059387 | 0.0 | 3.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.05 Other | | 0.1782 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1290161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290161 -11.924087 -11.924087 -37.1909 -7.3744729 -6.3535781 -97.844649 -11.924087 0 1290200 -11.924213 -11.924213 3.9238923 6.8159445 11.574834 -6.6191018 -11.924213 0 1290300 -11.924216 -11.924216 0.47612664 0.41807656 0.41898909 0.59131427 -11.924216 0 1290400 -11.924217 -11.924217 0.10204894 0.36235359 0.095556588 -0.15176336 -11.924217 0 1290500 -11.924217 -11.924217 -0.047859134 0.031716121 0.15921568 -0.3345092 -11.924217 0 1290600 -11.924217 -11.924217 0.023642508 -0.26004221 0.15553228 0.17543746 -11.924217 0 1290700 -11.924217 -11.924217 0.00097738377 0.00042028739 0.00126772 0.0012441439 -11.924217 0 1290800 -11.924217 -11.924217 3.6180489e-05 0.00014526372 -1.84197e-05 -1.8302551e-05 -11.924217 0 1290867 -11.924217 -11.924217 4.2346348e-09 1.9114701e-08 -2.1752266e-08 1.5341469e-08 -11.924217 0 Loop time of 2.24398 on 1 procs for 706 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9240868297 -11.9242167525 -11.9242167525 Force two-norm initial, final = 0.0475504 8.0818e-10 Force max component initial, final = 0.0439127 1.59672e-10 Final line search alpha, max atom move = 0.5 7.98362e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8618 | 1.8618 | 1.8618 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062489 | 0.062489 | 0.062489 | 0.0 | 2.78 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.3185 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1290867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290867 -11.92095 -11.92095 37.362255 -60.950016 73.556149 99.480633 -11.92095 0 1290900 -11.921074 -11.921074 -2.0650679 5.3976936 -7.8835951 -3.7093021 -11.921074 0 1291000 -11.92108 -11.92108 -0.17594562 -0.089207069 -0.65107197 0.21244219 -11.92108 0 1291100 -11.92108 -11.92108 -0.083263439 -0.058034271 -0.045476849 -0.1462792 -11.92108 0 1291200 -11.92108 -11.92108 -0.10292208 -0.12473574 -0.087125347 -0.096905168 -11.92108 0 1291300 -11.92108 -11.92108 -0.012599083 -0.0041149257 -0.0047182376 -0.028964084 -11.92108 0 1291400 -11.92108 -11.92108 -0.0014031329 -0.0015773332 -0.0015592484 -0.001072817 -11.92108 0 1291500 -11.92108 -11.92108 -2.5551625e-05 -5.7616336e-05 -5.5406156e-05 3.6367618e-05 -11.92108 0 1291600 -11.92108 -11.92108 9.7769039e-07 7.0747829e-06 6.5939705e-06 -1.0735682e-05 -11.92108 0 1291700 -11.92108 -11.92108 -1.7508033e-06 6.0955334e-07 3.5225378e-07 -6.214217e-06 -11.92108 0 1291800 -11.92108 -11.92108 -1.4373801e-06 -9.8657449e-07 -1.0207308e-06 -2.304835e-06 -11.92108 0 1291900 -11.92108 -11.92108 -9.7974666e-07 -1.1461559e-06 -1.1230124e-06 -6.7007167e-07 -11.92108 0 1291956 -11.92108 -11.92108 -9.159947e-08 -7.324216e-08 -1.1671766e-07 -8.4838596e-08 -11.92108 0 Loop time of 3.04897 on 1 procs for 1089 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9209495356 -11.9210797192 -11.9210797192 Force two-norm initial, final = 0.0645249 7.71557e-11 Force max component initial, final = 0.0446387 5.23721e-11 Final line search alpha, max atom move = 1 5.23721e-11 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.55 | 2.55 | 2.55 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 5.50 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.05 Other | | 0.3297 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291956 -11.916713 -11.916713 49.246216 -51.979595 67.173125 132.54512 -11.916713 0 1292000 -11.916926 -11.916926 -2.4767584 -1.1351452 -4.8468291 -1.4483009 -11.916926 0 1292100 -11.916933 -11.916933 0.094439984 0.1387185 0.0053623218 0.13923913 -11.916933 0 1292200 -11.916933 -11.916933 -0.029108498 -0.06199461 -0.0020584273 -0.023272456 -11.916933 0 1292300 -11.916933 -11.916933 0.0039276035 0.0070265077 0.0013046777 0.0034516252 -11.916933 0 1292311 -11.916933 -11.916933 4.6461017e-06 -8.1326232e-05 -1.3875246e-06 9.6652062e-05 -11.916933 0 Loop time of 0.847507 on 1 procs for 355 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9167126076 -11.9169334605 -11.9169334605 Force two-norm initial, final = 0.0747302 3.38456e-07 Force max component initial, final = 0.0594857 6.88946e-08 Final line search alpha, max atom move = 0.5 3.44473e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7064 | 0.7064 | 0.7064 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 3.04 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.05 Other | | 0.1148 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292311 -11.912397 -11.912397 51.654428 -43.467193 59.157157 139.27332 -11.912397 0 1292400 -11.912631 -11.912631 -1.6245453 -1.2159088 0.1923903 -3.8501173 -11.912631 0 1292500 -11.912633 -11.912633 -0.378424 -0.19280593 -1.2844931 0.34202705 -11.912633 0 1292600 -11.912634 -11.912634 -0.11523727 0.24340265 -0.19916842 -0.38994605 -11.912634 0 1292700 -11.912634 -11.912634 0.04167909 0.06341904 0.027689012 0.033929218 -11.912634 0 1292800 -11.912634 -11.912634 -0.0098028182 -0.010358773 -0.0071126282 -0.011937054 -11.912634 0 1292900 -11.912634 -11.912634 0.00073547014 4.511551e-05 0.00089320775 0.0012680872 -11.912634 0 1293000 -11.912634 -11.912634 -0.00028364043 -7.8254894e-06 -0.0003477252 -0.0004953706 -11.912634 0 1293017 -11.912634 -11.912634 -9.9484903e-07 -1.0983823e-05 -3.935707e-05 4.7356345e-05 -11.912634 0 Loop time of 2.4834 on 1 procs for 706 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9123973393 -11.9126336418 -11.9126336418 Force two-norm initial, final = 0.0750865 2.24798e-07 Force max component initial, final = 0.0625198 4.17784e-08 Final line search alpha, max atom move = 0.5 2.08892e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0688 | 2.0688 | 2.0688 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 4.37 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.3049 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293017 -11.908547 -11.908547 47.092534 -33.857008 49.157104 125.97751 -11.908547 0 1293100 -11.90874 -11.90874 -1.8421353 -2.5898677 1.3016025 -4.2381408 -11.90874 0 1293200 -11.90874 -11.90874 -0.11928375 -0.26946284 -0.079096362 -0.0092920494 -11.90874 0 1293300 -11.90874 -11.90874 -0.0085476125 -0.046509924 0.0039084912 0.016958595 -11.90874 0 1293400 -11.90874 -11.90874 -0.00073370407 0.0033048768 -0.0029146605 -0.0025913285 -11.90874 0 1293449 -11.90874 -11.90874 -1.5995614e-05 0.00048109476 0.00037396484 -0.00090304644 -11.90874 0 Loop time of 1.40964 on 1 procs for 432 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9085466388 -11.9087403585 -11.9087403585 Force two-norm initial, final = 0.06666 1.32822e-06 Force max component initial, final = 0.0565652 4.05462e-07 Final line search alpha, max atom move = 0.5 2.02731e-07 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 2.21 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.04 Other | | 0.1675 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1293449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293449 -11.905461 -11.905461 37.257983 -25.641317 36.234489 101.18078 -11.905461 0 1293500 -11.905586 -11.905586 1.3858807 2.2597312 -1.2411676 3.1390784 -11.905586 0 1293600 -11.905588 -11.905588 0.14878732 0.13585337 0.080057668 0.23045091 -11.905588 0 1293700 -11.905588 -11.905588 0.032149271 -0.0070817423 0.0035091086 0.10002045 -11.905588 0 1293800 -11.905588 -11.905588 0.016231724 0.012544128 0.012505682 0.023645361 -11.905588 0 1293900 -11.905588 -11.905588 0.014894755 0.025558584 0.024339125 -0.005213443 -11.905588 0 1293974 -11.905588 -11.905588 0.0038038727 0.0017788119 0.0076286473 0.0020041589 -11.905588 0 Loop time of 1.92897 on 1 procs for 525 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 = -11.9054614741 -11.905587886 -11.905587886 Force two-norm initial, final = 0.0529394 3.91738e-06 Force max component initial, final = 0.0454416 3.42664e-06 Final line search alpha, max atom move = 1 3.42664e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 2.77 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.1912 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1293974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293974 -11.903294 -11.903294 26.283097 -16.737957 23.950024 71.637225 -11.903294 0 1294000 -11.903353 -11.903353 -2.9699702 -0.92874825 -3.3090566 -4.6721058 -11.903353 0 1294100 -11.903357 -11.903357 -0.005601117 0.048050322 0.0086210648 -0.073474738 -11.903357 0 1294200 -11.903357 -11.903357 -0.028241742 -0.020065064 -0.051801055 -0.012859108 -11.903357 0 1294300 -11.903357 -11.903357 -0.021311531 -0.013009987 -0.037184162 -0.013740444 -11.903357 0 1294400 -11.903357 -11.903357 -0.0013617616 -0.0016787552 -0.001042927 -0.0013636024 -11.903357 0 1294500 -11.903357 -11.903357 -2.7743837e-06 -7.8660339e-06 -8.3288922e-07 3.757721e-07 -11.903357 0 1294600 -11.903357 -11.903357 -6.0531677e-09 -6.8666887e-08 -6.9775438e-08 1.2028282e-07 -11.903357 0 1294700 -11.903357 -11.903357 -1.3425527e-09 -5.5487533e-10 -1.3443457e-09 -2.128437e-09 -11.903357 0 1294702 -11.903357 -11.903357 -1.4763251e-10 -5.7349867e-10 -1.017837e-10 2.3238484e-10 -11.903357 0 Loop time of 2.63123 on 1 procs for 728 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 = -11.9032936726 -11.903357229 -11.903357229 Force two-norm initial, final = 0.0370915 4.04158e-13 Force max component initial, final = 0.0321792 2.57659e-13 Final line search alpha, max atom move = 1 2.57659e-13 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2121 | 2.2121 | 2.2121 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096604 | 0.096604 | 0.096604 | 0.0 | 3.67 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.3213 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1294702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294702 -11.902126 -11.902126 14.906113 -9.1076281 13.907561 39.918407 -11.902126 0 1294800 -11.902145 -11.902145 -0.050602756 0.017690714 0.039495201 -0.20899418 -11.902145 0 1294900 -11.902145 -11.902145 0.088442266 0.092421777 0.040168597 0.13273643 -11.902145 0 1295000 -11.902145 -11.902145 0.00089335206 0.0031681052 0.012845086 -0.013333135 -11.902145 0 1295100 -11.902145 -11.902145 -0.0027461767 -0.003061318 -0.0031164997 -0.0020607125 -11.902145 0 1295200 -11.902145 -11.902145 9.8650681e-08 5.4724489e-08 1.5958726e-07 8.1640297e-08 -11.902145 0 1295300 -11.902145 -11.902145 -1.805216e-10 6.0615741e-10 -4.3524173e-10 -7.1248048e-10 -11.902145 0 Loop time of 2.05316 on 1 procs for 598 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9021260944 -11.9021454941 -11.9021454941 Force two-norm initial, final = 0.0206673 6.30444e-13 Force max component initial, final = 0.0179337 3.20085e-13 Final line search alpha, max atom move = 1 3.20085e-13 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07536 | 0.07536 | 0.07536 | 0.0 | 3.67 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.2428 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295300 -11.901986 -11.901986 1.9928173 -1.2439188 1.8114177 5.4109529 -11.901986 0 1295400 -11.901987 -11.901987 -0.0035441032 -0.0083554214 -0.0013774913 -0.00089939692 -11.901987 0 1295500 -11.901987 -11.901987 -0.00024525256 -0.00013010771 -0.00039298972 -0.00021266025 -11.901987 0 1295600 -11.901987 -11.901987 -9.4983863e-05 -0.00017888096 9.1597181e-06 -0.00011523035 -11.901987 0 1295655 -11.901987 -11.901987 -1.8523882e-08 -1.226111e-07 4.4499755e-07 -3.779581e-07 -11.901987 0 Loop time of 0.758694 on 1 procs for 355 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9019861416 -11.901986532 -11.901986532 Force two-norm initial, final = 0.0028117 1.84144e-09 Force max component initial, final = 0.0024311 4.04601e-10 Final line search alpha, max atom move = 0.5 2.02301e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6289 | 0.6289 | 0.6289 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038243 | 0.038243 | 0.038243 | 0.0 | 5.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.06 Other | | 0.09101 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295655 -11.902873 -11.902873 -11.113564 4.7420321 -9.5182548 -28.56447 -11.902873 0 1295700 -11.902882 -11.902882 1.6817802 4.5959839 0.84573849 -0.39638169 -11.902882 0 1295800 -11.902882 -11.902882 0.22058857 0.084006215 0.50808549 0.069674 -11.902882 0 1295900 -11.902883 -11.902883 0.037698153 0.067395628 0.034328349 0.011370482 -11.902883 0 1296000 -11.902883 -11.902883 0.019788973 0.011007906 0.041138612 0.0072204015 -11.902883 0 1296100 -11.902883 -11.902883 0.00028344948 -0.0041873735 0.0028301031 0.0022076188 -11.902883 0 1296200 -11.902883 -11.902883 0.00014022002 -0.0010334271 0.0033545087 -0.0019004215 -11.902883 0 1296300 -11.902883 -11.902883 3.4469183e-05 0.00053576878 4.3101255e-05 -0.00047546248 -11.902883 0 1296346 -11.902883 -11.902883 4.8624084e-05 -0.00025483822 0.00025939488 0.00014131559 -11.902883 0 Loop time of 2.58236 on 1 procs for 691 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 = -11.9028725989 -11.9028825069 -11.9028825069 Force two-norm initial, final = 0.0145525 1.89678e-07 Force max component initial, final = 0.012834 1.16539e-07 Final line search alpha, max atom move = 1 1.16539e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07548 | 0.07548 | 0.07548 | 0.0 | 2.92 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.03 Other | | 0.3101 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296346 -11.904767 -11.904767 -21.033371 14.866807 -19.544329 -58.422591 -11.904767 0 1296400 -11.904811 -11.904811 -0.36949624 -0.59244523 -0.84120119 0.32515769 -11.904811 0 1296500 -11.904812 -11.904812 -0.084492254 -0.076715983 -0.22119584 0.04443506 -11.904812 0 1296600 -11.904812 -11.904812 -0.042176627 -0.078185005 -0.10796829 0.059623416 -11.904812 0 1296700 -11.904812 -11.904812 4.4965719e-05 0.003153303 0.0076995331 -0.010717939 -11.904812 0 1296800 -11.904812 -11.904812 -0.00051300323 0.0014161884 -0.0040719731 0.001116775 -11.904812 0 1296900 -11.904812 -11.904812 3.8163873e-06 -1.494434e-06 7.0484244e-06 5.8951714e-06 -11.904812 0 1296995 -11.904812 -11.904812 -1.2726515e-08 -2.096386e-08 -2.2593208e-08 5.3775236e-09 -11.904812 0 Loop time of 2.40417 on 1 procs for 649 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 = -11.9047670513 -11.9048116654 -11.9048116654 Force two-norm initial, final = 0.0303414 2.23554e-11 Force max component initial, final = 0.0262476 1.01495e-11 Final line search alpha, max atom move = 1 1.01495e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0752 | 2.0752 | 2.0752 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068011 | 0.068011 | 0.068011 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.2599 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296995 -11.907604 -11.907604 -31.950005 21.45966 -30.313126 -86.99655 -11.907604 0 1297000 -11.907672 -11.907672 -15.761402 3.5911048 -33.01972 -17.855591 -11.907672 0 1297100 -11.907704 -11.907704 -0.044176875 -0.048986818 -0.21887893 0.13533512 -11.907704 0 1297200 -11.907704 -11.907704 -0.022416296 -0.1497585 -0.043033826 0.12554344 -11.907704 0 1297300 -11.907704 -11.907704 -0.0033417408 -0.010257708 -0.0054965385 0.0057290244 -11.907704 0 1297384 -11.907704 -11.907704 -0.00010153433 -0.00029420728 0.00012840563 -0.00013880134 -11.907704 0 Loop time of 1.19019 on 1 procs for 389 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9076042993 -11.9077043179 -11.9077043179 Force two-norm initial, final = 0.0452593 1.69143e-06 Force max component initial, final = 0.0390807 3.65345e-07 Final line search alpha, max atom move = 0.5 1.82672e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 3.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.1055 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 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 : 1297384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297384 -11.911251 -11.911251 -40.093869 28.910819 -40.161619 -109.03081 -11.911251 0 1297400 -11.911393 -11.911393 3.8876489 -2.0654797 18.876287 -5.1478605 -11.911393 0 1297500 -11.911413 -11.911413 -0.12959223 -0.23220945 -0.14045004 -0.016117217 -11.911413 0 1297600 -11.911413 -11.911413 0.037795264 -0.027621673 0.10494211 0.036065357 -11.911413 0 1297700 -11.911413 -11.911413 0.0037800112 -0.023452706 0.034653307 0.00013943251 -11.911413 0 1297800 -11.911413 -11.911413 -0.0048834978 -0.0058846477 -0.0064445544 -0.0023212914 -11.911413 0 1297900 -11.911413 -11.911413 0.0031366372 0.003403758 0.0029729233 0.0030332304 -11.911413 0 1298000 -11.911413 -11.911413 -0.00066566251 -0.00047029653 -0.00061425524 -0.00091243575 -11.911413 0 1298061 -11.911413 -11.911413 0.00041655828 -1.0123636e-05 2.0422336e-05 0.0012393761 -11.911413 0 Loop time of 1.73264 on 1 procs for 677 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9112512733 -11.911413382 -11.911413382 Force two-norm initial, final = 0.0572955 5.76441e-07 Force max component initial, final = 0.0489705 5.56679e-07 Final line search alpha, max atom move = 1 5.56679e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055184 | 0.055184 | 0.055184 | 0.0 | 3.18 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.1722 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298061 -11.915447 -11.915447 -45.924151 36.67627 -49.306563 -125.14216 -11.915447 0 1298100 -11.915654 -11.915654 3.818427 6.6686669 0.60512047 4.1814935 -11.915654 0 1298200 -11.91566 -11.91566 0.57455661 1.0108765 0.70982272 0.0029706229 -11.91566 0 1298300 -11.91566 -11.91566 0.31411512 -0.092223084 0.53931293 0.49525552 -11.91566 0 1298400 -11.91566 -11.91566 0.06337568 0.0045875857 0.043262799 0.14227665 -11.91566 0 1298500 -11.91566 -11.91566 -0.017122183 -0.011913019 -0.014460752 -0.024992776 -11.91566 0 1298600 -11.91566 -11.91566 -0.00015538967 0.0010476389 0.0010947976 -0.0026086056 -11.91566 0 1298700 -11.91566 -11.91566 0.0001119492 0.00046605223 0.00052846666 -0.00065867129 -11.91566 0 1298773 -11.91566 -11.91566 2.3068504e-07 -2.024037e-06 1.075101e-06 1.6409911e-06 -11.91566 0 Loop time of 2.11971 on 1 procs for 712 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9154473733 -11.9156602148 -11.9156602148 Force two-norm initial, final = 0.0665202 1.94394e-08 Force max component initial, final = 0.0561948 4.13963e-09 Final line search alpha, max atom move = 0.5 2.06981e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8097 | 1.8097 | 1.8097 | 0.0 | 85.38 Neigh | 0.0066779 | 0.0066779 | 0.0066779 | 0.0 | 0.32 Comm | 0.054712 | 0.054712 | 0.054712 | 0.0 | 2.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.2476 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 6 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 : 1298773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298773 -11.919752 -11.919752 -46.325713 44.917334 -58.11368 -125.78079 -11.919752 0 1298800 -11.919958 -11.919958 2.769664 -4.9193978 5.7256413 7.5027485 -11.919958 0 1298900 -11.919971 -11.919971 0.35031646 1.1212374 -0.84417938 0.7738914 -11.919971 0 1299000 -11.919971 -11.919971 -0.38038739 -0.58158484 -0.012349262 -0.54722806 -11.919971 0 1299100 -11.919971 -11.919971 -0.056811741 -0.048369315 -0.089366325 -0.032699582 -11.919971 0 1299200 -11.919971 -11.919971 -0.009456429 -0.051549258 0.023521271 -0.00034130007 -11.919971 0 1299300 -11.919971 -11.919971 -0.0035710639 -0.0031063938 0.0051917661 -0.012798564 -11.919971 0 1299400 -11.919971 -11.919971 -0.0001319968 -0.00093786268 -0.0023268282 0.0028687005 -11.919971 0 1299500 -11.919971 -11.919971 0.00020095433 -0.00011871187 0.00072308635 -1.5114824e-06 -11.919971 0 1299600 -11.919971 -11.919971 -6.9417612e-06 -2.2009451e-05 3.682917e-06 -2.4987499e-06 -11.919971 0 1299700 -11.919971 -11.919971 5.0148301e-07 -4.1441528e-09 1.2813315e-06 2.2726172e-07 -11.919971 0 1299800 -11.919971 -11.919971 -2.6562482e-08 -7.4301842e-08 -2.2392131e-08 1.7006526e-08 -11.919971 0 1299813 -11.919971 -11.919971 4.7625996e-10 -1.8190911e-08 5.6534725e-09 1.3966218e-08 -11.919971 0 Loop time of 3.09775 on 1 procs for 1040 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 = -11.919751867 -11.919971081 -11.919971081 Force two-norm initial, final = 0.0692397 1.09286e-11 Force max component initial, final = 0.0564678 8.16318e-12 Final line search alpha, max atom move = 1 8.16318e-12 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6207 | 2.6207 | 2.6207 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097865 | 0.097865 | 0.097865 | 0.0 | 3.16 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.04 Other | | 0.3777 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299813 -11.923426 -11.923426 -37.95538 54.428248 -64.572193 -103.72219 -11.923426 0 1299900 -11.923582 -11.923582 -0.082168689 -0.053666818 0.068532105 -0.26137135 -11.923582 0 1300000 -11.923582 -11.923582 -0.0036812627 0.014026369 -0.013496467 -0.01157369 -11.923582 0 1300100 -11.923582 -11.923582 -4.7407207e-05 0.00013098952 -0.00062367781 0.00035046666 -11.923582 0 1300168 -11.923582 -11.923582 -2.2570202e-08 3.9857411e-07 -5.0324904e-08 -4.1595981e-07 -11.923582 0 Loop time of 1.22445 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9234255104 -11.9235819315 -11.9235819315 Force two-norm initial, final = 0.0630315 1.37808e-08 Force max component initial, final = 0.0465537 3.19479e-09 Final line search alpha, max atom move = 0.5 1.59739e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053355 | 0.053355 | 0.053355 | 0.0 | 4.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.04 Other | | 0.1408 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1300168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300168 -11.925427 -11.925427 -19.952688 63.345943 -67.668548 -55.535458 -11.925427 0 1300200 -11.925475 -11.925475 1.2179149 -4.6595128 4.1577438 4.1555137 -11.925475 0 1300300 -11.925477 -11.925477 0.0014987773 0.013294717 5.4894039e-05 -0.0088532787 -11.925477 0 1300400 -11.925477 -11.925477 -4.3275828e-05 -0.00052253366 0.001023752 -0.0006310458 -11.925477 0 1300420 -11.925477 -11.925477 7.0491969e-07 1.2841623e-05 -7.5284141e-05 6.4557277e-05 -11.925477 0 Loop time of 0.646072 on 1 procs for 252 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9254272642 -11.9254773481 -11.9254773481 Force two-norm initial, final = 0.0495824 1.07695e-07 Force max component initial, final = 0.0303659 3.37876e-08 Final line search alpha, max atom move = 0.5 1.68938e-08 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54555 | 0.54555 | 0.54555 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 5.86 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.04 Other | | 0.06232 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1300420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300420 -11.924627 -11.924627 9.7853673 69.552513 -64.455307 24.258897 -11.924627 0 1300500 -11.924642 -11.924642 0.017826899 0.015373176 -0.0014463243 0.039553847 -11.924642 0 1300600 -11.924642 -11.924642 0.00082471509 -0.0020695915 0.0026491134 0.0018946234 -11.924642 0 1300700 -11.924642 -11.924642 4.2594495e-05 0.00013664823 -0.00034508404 0.0003362193 -11.924642 0 1300756 -11.924642 -11.924642 -4.7311958e-06 -8.1066565e-06 5.4470628e-06 -1.1533994e-05 -11.924642 0 Loop time of 1.05548 on 1 procs for 336 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 = -11.9246268654 -11.924641761 -11.924641761 Force two-norm initial, final = 0.0441521 1.08282e-08 Force max component initial, final = 0.0312083 5.17528e-09 Final line search alpha, max atom move = 1 5.17528e-09 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85608 | 0.85608 | 0.85608 | 0.0 | 81.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 4.92 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.03 Other | | 0.1471 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1300756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300756 -11.920339 -11.920339 47.04563 69.284123 -55.559113 127.41188 -11.920339 0 1300800 -11.920545 -11.920545 3.2943709 4.6515041 8.612407 -3.3807983 -11.920545 0 1300900 -11.920549 -11.920549 0.80619064 0.8317842 1.3231435 0.26364423 -11.920549 0 1301000 -11.92055 -11.92055 0.029983348 0.070223349 0.0065001293 0.013226566 -11.92055 0 1301100 -11.92055 -11.92055 0.012769041 0.016819356 0.027415395 -0.0059276281 -11.92055 0 1301200 -11.92055 -11.92055 -0.0052200743 -0.006861966 -0.0097623929 0.00096413602 -11.92055 0 1301300 -11.92055 -11.92055 0.0013172082 0.00033919539 0.00023217174 0.0033802574 -11.92055 0 1301400 -11.92055 -11.92055 0.00042445777 0.00089110379 0.00068989755 -0.00030762802 -11.92055 0 1301500 -11.92055 -11.92055 -2.4710976e-05 2.8329847e-05 -4.4619345e-05 -5.784343e-05 -11.92055 0 1301600 -11.92055 -11.92055 -8.8953497e-07 -1.3829372e-06 -1.5271894e-06 2.4152177e-07 -11.92055 0 1301700 -11.92055 -11.92055 -6.3671364e-08 -7.9841988e-08 -8.468141e-08 -2.6490695e-08 -11.92055 0 Loop time of 2.87784 on 1 procs for 944 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 = -11.9203393607 -11.9205498081 -11.9205498081 Force two-norm initial, final = 0.073639 7.6706e-11 Force max component initial, final = 0.0571725 3.80146e-11 Final line search alpha, max atom move = 1 3.80146e-11 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4811 | 2.4811 | 2.4811 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 3.53 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.03 Other | | 0.2939 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1301700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301700 -11.912882 -11.912882 84.761513 62.428828 -41.958315 233.81403 -11.912882 0 1301800 -11.913526 -11.913526 0.77615914 0.21462678 0.92940945 1.1844412 -11.913526 0 1301900 -11.913527 -11.913527 -0.12194869 -0.06719582 0.043500944 -0.34215119 -11.913527 0 1302000 -11.913527 -11.913527 -0.0088792849 0.0021896046 -0.014042624 -0.014784835 -11.913527 0 1302100 -11.913527 -11.913527 0.0036163287 0.0012739717 0.0059911853 0.003583829 -11.913527 0 1302200 -11.913527 -11.913527 8.0437107e-06 4.2730771e-06 1.1776844e-05 8.0812115e-06 -11.913527 0 1302300 -11.913527 -11.913527 -1.1819595e-09 1.0294994e-08 -2.4144627e-09 -1.1426409e-08 -11.913527 0 1302344 -11.913527 -11.913527 1.1694765e-09 1.2379615e-09 1.5611812e-09 7.0928695e-10 -11.913527 0 Loop time of 1.53499 on 1 procs for 644 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 = -11.9128823726 -11.9135266548 -11.9135266548 Force two-norm initial, final = 0.118327 9.63018e-13 Force max component initial, final = 0.10494 7.01054e-13 Final line search alpha, max atom move = 1 7.01054e-13 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 85.70 Neigh | 0.0093412 | 0.0093412 | 0.0093412 | 0.0 | 0.61 Comm | 0.060613 | 0.060613 | 0.060613 | 0.0 | 3.95 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1488 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 7 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 : 1302344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302344 -11.90347 -11.90347 111.11461 47.537889 -28.209946 314.01589 -11.90347 0 1302400 -11.904546 -11.904546 4.7694579 5.8456379 3.3819372 5.0807985 -11.904546 0 1302500 -11.904569 -11.904569 1.2472567 0.88430109 2.1683314 0.68913774 -11.904569 0 1302600 -11.904569 -11.904569 0.059781388 0.014202562 0.12803391 0.037107688 -11.904569 0 1302700 -11.904569 -11.904569 -0.00099678662 -0.010451578 0.006867883 0.00059333504 -11.904569 0 1302714 -11.904569 -11.904569 8.9698384e-06 7.1309741e-05 0.00014064688 -0.00018504711 -11.904569 0 Loop time of 0.747426 on 1 procs for 370 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9034695868 -11.9045687007 -11.9045687007 Force two-norm initial, final = 0.154154 4.41988e-07 Force max component initial, final = 0.140991 8.30749e-08 Final line search alpha, max atom move = 0.5 4.15375e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64001 | 0.64001 | 0.64001 | 0.0 | 85.63 Neigh | 0.009114 | 0.009114 | 0.009114 | 0.0 | 1.22 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 3.12 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.05 Other | | 0.07452 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 7 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 : 1302714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302714 -11.893452 -11.893452 123.57563 31.574417 -17.223865 356.37635 -11.893452 0 1302800 -11.894807 -11.894807 -5.0933028 -14.941487 -0.43565284 0.097231114 -11.894807 0 1302900 -11.89481 -11.89481 -0.34845832 -0.38407619 -0.36040016 -0.30089861 -11.89481 0 1303000 -11.89481 -11.89481 -0.049789601 -0.072017684 0.002774409 -0.080125529 -11.89481 0 1303100 -11.89481 -11.89481 0.0015306381 0.0017599599 0.0012790605 0.0015528939 -11.89481 0 1303200 -11.89481 -11.89481 1.1154783e-05 1.8255025e-05 5.7584622e-05 -4.2375299e-05 -11.89481 0 1303285 -11.89481 -11.89481 6.0650754e-07 -1.3931157e-07 9.242881e-07 1.0345461e-06 -11.89481 0 Loop time of 1.02902 on 1 procs for 571 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8934522336 -11.8948096992 -11.8948096992 Force two-norm initial, final = 0.173223 6.90562e-10 Force max component initial, final = 0.160093 4.64699e-10 Final line search alpha, max atom move = 1 4.64699e-10 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89505 | 0.89505 | 0.89505 | 0.0 | 86.98 Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 0.35 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 3.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.09624 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 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 : 1303285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303285 -11.883749 -11.883749 123.27809 14.018585 -9.2925663 365.10824 -11.883749 0 1303300 -11.884938 -11.884938 -24.231722 -43.031083 10.830376 -40.494461 -11.884938 0 1303400 -11.885139 -11.885139 -6.1997218 -8.2598672 -9.9808797 -0.35841866 -11.885139 0 1303500 -11.88514 -11.88514 -0.038098229 -0.022483734 -0.03794566 -0.053865294 -11.88514 0 1303600 -11.88514 -11.88514 -0.00093696342 -0.0011601903 -0.00050559228 -0.0011451077 -11.88514 0 1303700 -11.88514 -11.88514 3.6300389e-05 -0.00027127134 4.8284378e-05 0.00033188813 -11.88514 0 1303800 -11.88514 -11.88514 1.1383983e-08 -4.1492101e-08 3.3065507e-08 4.2578543e-08 -11.88514 0 1303825 -11.88514 -11.88514 3.5064134e-09 3.9587906e-09 3.6065782e-08 -2.9505333e-08 -11.88514 0 Loop time of 1.08302 on 1 procs for 540 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8837493236 -11.8851401837 -11.8851401837 Force two-norm initial, final = 0.176604 2.31538e-11 Force max component initial, final = 0.164113 1.62207e-11 Final line search alpha, max atom move = 1 1.62207e-11 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91203 | 0.91203 | 0.91203 | 0.0 | 84.21 Neigh | 0.012402 | 0.012402 | 0.012402 | 0.0 | 1.15 Comm | 0.045841 | 0.045841 | 0.045841 | 0.0 | 4.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.05 Other | | 0.112 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 9 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 : 1303825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303825 -11.874863 -11.874863 115.84177 1.7059978 -4.1151277 349.93445 -11.874863 0 1303900 -11.876101 -11.876101 10.400678 15.724785 12.627482 2.849766 -11.876101 0 1304000 -11.876119 -11.876119 1.0502607 0.38791375 1.8091505 0.95371794 -11.876119 0 1304100 -11.87612 -11.87612 -0.20745713 0.28396178 -0.85745791 -0.048875259 -11.87612 0 1304200 -11.87612 -11.87612 -0.11215492 -0.052620832 -0.1620773 -0.12176664 -11.87612 0 1304300 -11.87612 -11.87612 0.00052843296 -0.00032417153 6.8888413e-06 0.0019025816 -11.87612 0 1304400 -11.87612 -11.87612 -0.00021388826 -0.00030667648 -0.00017216644 -0.00016282186 -11.87612 0 1304500 -11.87612 -11.87612 -1.1701811e-06 6.5133176e-06 -5.5838962e-06 -4.4399647e-06 -11.87612 0 1304531 -11.87612 -11.87612 -1.0337284e-09 -1.0415986e-09 -7.7577695e-09 5.6981829e-09 -11.87612 0 Loop time of 1.42628 on 1 procs for 706 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8748626044 -11.8761204336 -11.8761204336 Force two-norm initial, final = 0.168873 1.82022e-10 Force max component initial, final = 0.157391 4.53516e-11 Final line search alpha, max atom move = 0.5 2.26758e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 84.64 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 0.73 Comm | 0.083838 | 0.083838 | 0.083838 | 0.0 | 5.88 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.05 Other | | 0.1239 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68226 ave 68226 max 68226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68226 Ave neighs/atom = 588.155 Neighbor list builds = 8 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 : 1304531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304531 -11.866972 -11.866972 105.10354 -5.4234859 -1.3715685 322.10568 -11.866972 0 1304600 -11.868023 -11.868023 -11.37903 -13.25609 -5.8636556 -15.017343 -11.868023 0 1304700 -11.868027 -11.868027 0.032601301 0.031045778 -0.049153942 0.11591207 -11.868027 0 1304800 -11.868027 -11.868027 -0.042365328 -0.039550799 0.0038155949 -0.09136078 -11.868027 0 1304900 -11.868027 -11.868027 -0.02534878 -0.095077511 0.033358524 -0.014327353 -11.868027 0 1305000 -11.868027 -11.868027 0.011181683 0.0058908121 0.018009174 0.0096450628 -11.868027 0 1305100 -11.868027 -11.868027 0.00010521196 -0.00036104638 -0.00031582466 0.00099250692 -11.868027 0 1305193 -11.868027 -11.868027 -0.00033536905 -0.00086063719 -0.00013918306 -6.2869046e-06 -11.868027 0 Loop time of 1.43872 on 1 procs for 662 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 = -11.8669719664 -11.8680271158 -11.8680271158 Force two-norm initial, final = 0.155169 4.05744e-07 Force max component initial, final = 0.144962 3.87585e-07 Final line search alpha, max atom move = 1 3.87585e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 83.41 Neigh | 0.022467 | 0.022467 | 0.022467 | 0.0 | 1.56 Comm | 0.040712 | 0.040712 | 0.040712 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.1746 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 11 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 : 1305193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305193 -11.860144 -11.860144 93.540035 -8.4317375 0.031380772 289.02046 -11.860144 0 1305200 -11.860722 -11.860722 48.790016 44.19803 34.77146 67.400558 -11.860722 0 1305300 -11.860981 -11.860981 1.4725184 2.284819 0.36598273 1.7667535 -11.860981 0 1305400 -11.860981 -11.860981 0.13219971 0.014436694 -0.16908399 0.55124642 -11.860981 0 1305500 -11.860981 -11.860981 0.075625391 0.10652278 0.072376305 0.047977085 -11.860981 0 1305600 -11.860981 -11.860981 0.0025137074 0.064153985 -0.073873379 0.017260517 -11.860981 0 1305700 -11.860981 -11.860981 0.0079190449 0.003450601 0.01194357 0.0083629641 -11.860981 0 1305800 -11.860981 -11.860981 -1.8353516e-05 6.9085238e-05 -1.6118693e-05 -0.00010802709 -11.860981 0 1305900 -11.860981 -11.860981 -5.7692343e-05 -0.00010027187 -3.0982005e-05 -4.1823157e-05 -11.860981 0 1306000 -11.860981 -11.860981 -3.2874761e-07 1.359872e-06 -1.6806972e-06 -6.6541759e-07 -11.860981 0 1306100 -11.860981 -11.860981 1.3014127e-08 1.3580208e-08 1.8728709e-08 6.7334636e-09 -11.860981 0 1306200 -11.860981 -11.860981 1.4112613e-10 -1.3703251e-11 5.0021044e-11 3.870606e-10 -11.860981 0 Loop time of 2.25708 on 1 procs for 1007 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 = -11.8601441332 -11.8609814384 -11.8609814384 Force two-norm initial, final = 0.138903 2.47671e-13 Force max component initial, final = 0.130147 1.74293e-13 Final line search alpha, max atom move = 1 1.74293e-13 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9021 | 1.9021 | 1.9021 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081626 | 0.081626 | 0.081626 | 0.0 | 3.62 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.05 Other | | 0.272 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1306200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306200 -11.854371 -11.854371 78.046449 -12.800602 1.0230691 245.91688 -11.854371 0 1306300 -11.854991 -11.854991 -1.7479398 -0.0087336117 -2.3076749 -2.927411 -11.854991 0 1306400 -11.854991 -11.854991 -0.0057030959 -0.0059273179 -0.012990581 0.0018086109 -11.854991 0 1306500 -11.854991 -11.854991 -0.0031521505 -0.004183969 -8.9268606e-05 -0.0051832139 -11.854991 0 1306557 -11.854991 -11.854991 -1.176647e-05 -1.6377829e-05 -1.0750209e-05 -8.1713707e-06 -11.854991 0 Loop time of 0.780127 on 1 procs for 357 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8543712105 -11.8549914117 -11.8549914117 Force two-norm initial, final = 0.11831 5.41975e-08 Force max component initial, final = 0.110797 1.17483e-08 Final line search alpha, max atom move = 0.5 5.87415e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65016 | 0.65016 | 0.65016 | 0.0 | 83.34 Neigh | 0.0078833 | 0.0078833 | 0.0078833 | 0.0 | 1.01 Comm | 0.032146 | 0.032146 | 0.032146 | 0.0 | 4.12 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.05 Other | | 0.08945 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 5 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 : 1306557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306557 -11.84958 -11.84958 64.224289 -14.101351 1.2336353 205.54058 -11.84958 0 1306600 -11.850004 -11.850004 -5.5784496 -11.627243 0.84970022 -5.9578058 -11.850004 0 1306700 -11.850018 -11.850018 0.068579606 -0.029276495 0.042330606 0.19268471 -11.850018 0 1306800 -11.850018 -11.850018 0.010905131 0.014554982 0.0055211268 0.012639285 -11.850018 0 1306815 -11.850018 -11.850018 -0.0010089886 -2.1508632e-05 -0.0011060139 -0.0018994434 -11.850018 0 Loop time of 0.729224 on 1 procs for 258 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 = -11.8495797068 -11.8500177333 -11.8500177333 Force two-norm initial, final = 0.0988935 1.44139e-06 Force max component initial, final = 0.0926483 8.56183e-07 Final line search alpha, max atom move = 1 8.56183e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60832 | 0.60832 | 0.60832 | 0.0 | 83.42 Neigh | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.34 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 3.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.04 Other | | 0.07878 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 6 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 : 1306815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306815 -11.845724 -11.845724 52.056367 -11.945393 1.6336093 166.48088 -11.845724 0 1306900 -11.846014 -11.846014 3.2381172 0.73027615 5.3295873 3.6544882 -11.846014 0 1307000 -11.846015 -11.846015 0.34555955 0.4596629 0.49150826 0.085507479 -11.846015 0 1307100 -11.846015 -11.846015 -0.11225832 -0.39767336 -0.039319698 0.1002181 -11.846015 0 1307200 -11.846015 -11.846015 -0.059833535 -0.099335747 -0.058300468 -0.021864392 -11.846015 0 1307300 -11.846015 -11.846015 -0.0096141977 -0.0079842663 -0.011768163 -0.0090901636 -11.846015 0 1307400 -11.846015 -11.846015 -0.0017037384 0.0012323035 -0.0040566047 -0.0022869141 -11.846015 0 1307500 -11.846015 -11.846015 -1.6910546e-05 0.0001778356 -0.00012967618 -9.889105e-05 -11.846015 0 1307600 -11.846015 -11.846015 -2.2702447e-06 -1.2039484e-06 -3.5434613e-06 -2.0633243e-06 -11.846015 0 1307609 -11.846015 -11.846015 -2.1937223e-07 3.1179704e-07 -4.697501e-07 -5.0016364e-07 -11.846015 0 Loop time of 1.51955 on 1 procs for 794 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8457241527 -11.8460146236 -11.8460146236 Force two-norm initial, final = 0.0800485 9.96435e-10 Force max component initial, final = 0.0750717 2.37986e-10 Final line search alpha, max atom move = 0.5 1.18993e-10 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 83.86 Neigh | 0.0091991 | 0.0091991 | 0.0091991 | 0.0 | 0.61 Comm | 0.062101 | 0.062101 | 0.062101 | 0.0 | 4.09 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1727 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68074 ave 68074 max 68074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68074 Ave neighs/atom = 586.845 Neighbor list builds = 6 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 : 1307609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307609 -11.842758 -11.842758 38.837068 -11.362134 0.20629103 127.66705 -11.842758 0 1307700 -11.842932 -11.842932 0.38772834 0.3532168 0.32621044 0.48375778 -11.842932 0 1307800 -11.842932 -11.842932 0.1946172 0.090140332 0.19427237 0.29943891 -11.842932 0 1307900 -11.842932 -11.842932 0.0004729295 -0.0001355659 -0.0002176452 0.0017719996 -11.842932 0 1307901 -11.842932 -11.842932 -0.0016957114 0.00016792076 -0.0011536631 -0.0041013919 -11.842932 0 Loop time of 0.841715 on 1 procs for 292 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8427582438 -11.842932167 -11.842932167 Force two-norm initial, final = 0.0614459 2.26306e-06 Force max component initial, final = 0.0575883 1.85007e-06 Final line search alpha, max atom move = 1 1.85007e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 79.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 4.16 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.04 Other | | 0.1384 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1307901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307901 -11.840635 -11.840635 27.774779 -8.1092085 0.81396255 90.619582 -11.840635 0 1308000 -11.840725 -11.840725 -1.4181297 -1.8680492 -0.66261458 -1.7237254 -11.840725 0 1308100 -11.840725 -11.840725 -0.011111987 -0.012924077 0.0097210772 -0.030132961 -11.840725 0 1308200 -11.840725 -11.840725 -1.8982975e-05 -4.4462063e-06 -4.6413375e-05 -6.0893445e-06 -11.840725 0 1308300 -11.840725 -11.840725 -7.8512578e-07 3.6037028e-06 -7.5067828e-06 1.5477026e-06 -11.840725 0 1308371 -11.840725 -11.840725 5.6121351e-08 1.2161288e-07 6.5718336e-08 -1.8967159e-08 -11.840725 0 Loop time of 0.967555 on 1 procs for 470 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8406354176 -11.8407251946 -11.8407251946 Force two-norm initial, final = 0.0436287 9.27587e-11 Force max component initial, final = 0.0408873 5.48823e-11 Final line search alpha, max atom move = 0.5 2.74412e-11 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80446 | 0.80446 | 0.80446 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044383 | 0.044383 | 0.044383 | 0.0 | 4.59 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.06 Other | | 0.118 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308371 -11.839327 -11.839327 16.19915 -6.2506159 -0.093302571 54.941368 -11.839327 0 1308400 -11.83936 -11.83936 0.21984177 0.37876514 0.32215573 -0.041395561 -11.83936 0 1308500 -11.839361 -11.839361 -0.050966912 0.07489365 -0.12826322 -0.099531171 -11.839361 0 1308600 -11.839361 -11.839361 -0.0047293815 0.0057154171 -0.0044323583 -0.015471203 -11.839361 0 1308700 -11.839361 -11.839361 -0.00025565167 0.00051991989 0.00097458901 -0.0022614639 -11.839361 0 1308800 -11.839361 -11.839361 1.349215e-05 1.3665403e-05 2.0137836e-05 6.6732119e-06 -11.839361 0 1308900 -11.839361 -11.839361 1.8442176e-08 -4.4194793e-07 -1.328599e-06 1.8258735e-06 -11.839361 0 1309000 -11.839361 -11.839361 -1.9424052e-07 -3.4314285e-08 -2.5519737e-07 -2.932099e-07 -11.839361 0 1309100 -11.839361 -11.839361 -2.9959986e-09 -3.6257138e-09 -2.7086903e-09 -2.6535917e-09 -11.839361 0 1309127 -11.839361 -11.839361 1.7292851e-10 -2.0785337e-10 2.7004876e-10 4.5659014e-10 -11.839361 0 Loop time of 1.72642 on 1 procs for 756 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 = -11.8393271373 -11.839361155 -11.839361155 Force two-norm initial, final = 0.0265292 3.04303e-13 Force max component initial, final = 0.024794 2.06051e-13 Final line search alpha, max atom move = 1 2.06051e-13 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047446 | 0.047446 | 0.047446 | 0.0 | 2.75 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.2172 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309127 -11.838819 -11.838819 7.18721 -0.92068891 0.10133979 22.380979 -11.838819 0 1309200 -11.838824 -11.838824 -0.33292903 0.14672113 0.0048485266 -1.1503567 -11.838824 0 1309300 -11.838825 -11.838825 -0.09953499 0.10752057 -0.36467838 -0.041447161 -11.838825 0 1309400 -11.838825 -11.838825 -0.0081704246 -0.02561584 0.0038883631 -0.0027837963 -11.838825 0 1309500 -11.838825 -11.838825 -0.0010876276 -0.0042766713 0.001486392 -0.00047260352 -11.838825 0 1309600 -11.838825 -11.838825 -0.00026161346 0.00037461297 -0.0006665544 -0.00049289894 -11.838825 0 1309667 -11.838825 -11.838825 2.9731344e-07 1.9756999e-07 3.1189401e-07 3.8247634e-07 -11.838825 0 Loop time of 1.3271 on 1 procs for 540 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8388190657 -11.8388245869 -11.8388245869 Force two-norm initial, final = 0.0107171 2.72336e-10 Force max component initial, final = 0.0101012 1.72624e-10 Final line search alpha, max atom move = 1 1.72624e-10 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031958 | 0.031958 | 0.031958 | 0.0 | 2.41 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.04 Other | | 0.151 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1309667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309667 -11.839098 -11.839098 -2.3113067 1.9042213 0.88681029 -9.7249516 -11.839098 0 1309700 -11.839099 -11.839099 -0.015414866 0.32796809 -0.23637011 -0.13784258 -11.839099 0 1309800 -11.839099 -11.839099 -0.011829023 -0.0050677017 -0.034556448 0.0041370802 -11.839099 0 1309900 -11.839099 -11.839099 0.0037203488 0.0071188227 0.00052108693 0.0035211366 -11.839099 0 1310000 -11.839099 -11.839099 -4.5926852e-06 -2.1508755e-05 4.1088467e-06 3.6218523e-06 -11.839099 0 1310023 -11.839099 -11.839099 -7.2382549e-08 -8.2692342e-08 -5.9585364e-08 -7.4869942e-08 -11.839099 0 Loop time of 1.09061 on 1 procs for 356 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8390975601 -11.8390988444 -11.8390988444 Force two-norm initial, final = 0.00481194 5.18605e-09 Force max component initial, final = 0.00438939 1.26652e-09 Final line search alpha, max atom move = 0.5 6.33261e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89483 | 0.89483 | 0.89483 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036685 | 0.036685 | 0.036685 | 0.0 | 3.36 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.1586 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310023 -11.840167 -11.840167 -12.649514 3.6488442 0.12163619 -41.719022 -11.840167 0 1310100 -11.840188 -11.840188 0.022661754 -2.3820972 1.3207711 1.1293113 -11.840188 0 1310200 -11.840189 -11.840189 0.044975927 0.28825695 -0.078294436 -0.075034734 -11.840189 0 1310300 -11.840189 -11.840189 -0.032902539 -0.15985151 0.015459041 0.045684854 -11.840189 0 1310400 -11.840189 -11.840189 -0.013108574 0.01009794 -0.034657884 -0.014765778 -11.840189 0 1310500 -11.840189 -11.840189 0.0017333791 0.0030434318 -4.9961937e-05 0.0022066674 -11.840189 0 1310600 -11.840189 -11.840189 9.4221025e-06 -1.5840237e-05 4.8679072e-05 -4.5725267e-06 -11.840189 0 1310700 -11.840189 -11.840189 -1.8953412e-05 -1.8824099e-05 -2.0998492e-05 -1.7037644e-05 -11.840189 0 1310729 -11.840189 -11.840189 -3.1303849e-09 -2.8474777e-09 1.5390823e-08 -2.19345e-08 -11.840189 0 Loop time of 2.1941 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8401674669 -11.8401885818 -11.8401885818 Force two-norm initial, final = 0.0201236 1.77723e-10 Force max component initial, final = 0.0188297 4.19828e-11 Final line search alpha, max atom move = 0.5 2.09914e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8564 | 1.8564 | 1.8564 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067685 | 0.067685 | 0.067685 | 0.0 | 3.08 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.012998 | 0.012998 | 0.012998 | 0.0 | 0.59 Other | | 0.2568 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310729 -11.842044 -11.842044 -23.491044 6.0071145 -1.3793181 -75.100929 -11.842044 0 1310800 -11.842108 -11.842108 3.2410117 7.0442396 0.022454477 2.656341 -11.842108 0 1310900 -11.84211 -11.84211 0.18823979 0.49564447 -0.062828768 0.13190366 -11.84211 0 1311000 -11.842111 -11.842111 -0.11581276 -0.48761511 0.051105363 0.089071455 -11.842111 0 1311100 -11.842111 -11.842111 0.10549611 0.012150826 0.095681671 0.20865582 -11.842111 0 1311200 -11.842111 -11.842111 0.012479544 0.0043759264 -0.007089742 0.040152447 -11.842111 0 1311250 -11.842111 -11.842111 0.0009575382 -0.0013930901 0.00060791806 0.0036577866 -11.842111 0 Loop time of 1.58219 on 1 procs for 521 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8420441877 -11.8421105222 -11.8421105222 Force two-norm initial, final = 0.0360722 1.81034e-06 Force max component initial, final = 0.0338933 1.65076e-06 Final line search alpha, max atom move = 1 1.65076e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051543 | 0.051543 | 0.051543 | 0.0 | 3.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.04 Other | | 0.1392 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311250 -11.84476 -11.84476 -32.174385 9.0885318 -0.66744979 -104.94424 -11.84476 0 1311300 -11.844889 -11.844889 -2.3779875 1.3071576 -3.5394328 -4.9016873 -11.844889 0 1311400 -11.844894 -11.844894 0.47026881 0.9308079 0.15092747 0.32907106 -11.844894 0 1311500 -11.844894 -11.844894 0.16337996 0.31294086 0.13155254 0.045646498 -11.844894 0 1311600 -11.844894 -11.844894 0.097526422 0.035949539 0.1745582 0.082071524 -11.844894 0 1311700 -11.844894 -11.844894 0.014855368 0.0090953168 0.010414548 0.025056241 -11.844894 0 1311800 -11.844894 -11.844894 0.0031465564 -0.0015805753 -0.0032351946 0.014255439 -11.844894 0 1311900 -11.844894 -11.844894 -0.0010633276 -0.0034440466 -0.00274029 0.0029943537 -11.844894 0 1312000 -11.844894 -11.844894 -9.0418614e-05 -0.00012820295 -0.0004708287 0.00032777582 -11.844894 0 1312100 -11.844894 -11.844894 -1.3642292e-06 -3.170277e-06 4.5220568e-06 -5.4444675e-06 -11.844894 0 1312151 -11.844894 -11.844894 -1.9371164e-08 -4.5687724e-08 -2.7574957e-07 2.633238e-07 -11.844894 0 Loop time of 2.51266 on 1 procs for 901 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8447600574 -11.8448942593 -11.8448942593 Force two-norm initial, final = 0.0505014 3.21377e-10 Force max component initial, final = 0.0473538 1.244e-10 Final line search alpha, max atom move = 1 1.244e-10 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.142 | 2.142 | 2.142 | 0.0 | 85.25 Neigh | 0.0067911 | 0.0067911 | 0.0067911 | 0.0 | 0.27 Comm | 0.084159 | 0.084159 | 0.084159 | 0.0 | 3.35 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.2786 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68050 ave 68050 max 68050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68050 Ave neighs/atom = 586.638 Neighbor list builds = 6 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 : 1312151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312151 -11.848354 -11.848354 -42.386479 10.259098 -1.073253 -136.34528 -11.848354 0 1312200 -11.848575 -11.848575 8.9281216 15.285232 10.583533 0.9156008 -11.848575 0 1312300 -11.848583 -11.848583 -0.39912393 -1.1277491 -1.2979349 1.2283123 -11.848583 0 1312400 -11.848583 -11.848583 -0.82263156 -0.73834444 -1.0605507 -0.66899955 -11.848583 0 1312500 -11.848583 -11.848583 -0.21518997 0.016154484 -0.12072846 -0.54099593 -11.848583 0 1312600 -11.848583 -11.848583 -5.2705221e-05 9.9885104e-05 0.0026998878 -0.0029578886 -11.848583 0 1312700 -11.848583 -11.848583 1.2643178e-05 9.6350632e-06 1.4971435e-05 1.3323037e-05 -11.848583 0 1312800 -11.848583 -11.848583 -3.2885903e-08 -3.5062392e-07 1.1752304e-07 1.3444317e-07 -11.848583 0 1312828 -11.848583 -11.848583 8.4995339e-08 3.9289811e-08 -1.6677645e-07 3.8247266e-07 -11.848583 0 Loop time of 2.05057 on 1 procs for 677 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8483540776 -11.8485832134 -11.8485832134 Force two-norm initial, final = 0.0655372 1.9061e-10 Force max component initial, final = 0.0615085 1.72542e-10 Final line search alpha, max atom move = 1 1.72542e-10 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 82.45 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 1.45 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 2.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.020841 | 0.020841 | 0.020841 | 0.0 | 1.02 Other | | 0.251 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 10 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 : 1312828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312828 -11.852874 -11.852874 -52.874645 10.646222 -2.1457878 -167.12437 -11.852874 0 1312900 -11.853214 -11.853214 6.6156249 1.9285187 2.1643128 15.754043 -11.853214 0 1313000 -11.853225 -11.853225 -1.0479886 -1.0071032 0.05886404 -2.1957265 -11.853225 0 1313100 -11.853225 -11.853225 -0.063670647 0.11876094 0.21780149 -0.52757437 -11.853225 0 1313200 -11.853225 -11.853225 -0.13799793 -0.19581928 -0.14034016 -0.077834339 -11.853225 0 1313300 -11.853225 -11.853225 -0.013587746 0.03578105 -0.095215909 0.018671622 -11.853225 0 1313400 -11.853225 -11.853225 -0.010691489 -0.014212986 0.015806032 -0.033667511 -11.853225 0 1313500 -11.853225 -11.853225 0.00040651318 -0.00017601565 0.00011116997 0.0012843852 -11.853225 0 1313534 -11.853225 -11.853225 -3.0126401e-06 -3.9525336e-05 2.2826482e-05 7.6609335e-06 -11.853225 0 Loop time of 2.17835 on 1 procs for 706 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8528742496 -11.8532248871 -11.8532248871 Force two-norm initial, final = 0.080296 1.3591e-07 Force max component initial, final = 0.0753707 3.10997e-08 Final line search alpha, max atom move = 0.5 1.55498e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8625 | 1.8625 | 1.8625 | 0.0 | 85.50 Neigh | 0.0051551 | 0.0051551 | 0.0051551 | 0.0 | 0.24 Comm | 0.053346 | 0.053346 | 0.053346 | 0.0 | 2.45 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.011974 | 0.011974 | 0.011974 | 0.0 | 0.55 Other | | 0.2453 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 5 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 : 1313534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313534 -11.858372 -11.858372 -61.91835 10.514857 -0.49221386 -195.77769 -11.858372 0 1313600 -11.858851 -11.858851 -8.0492143 -7.6699411 -15.642769 -0.83493258 -11.858851 0 1313700 -11.858866 -11.858866 -3.1010491 -2.365088 -2.8861096 -4.0519497 -11.858866 0 1313800 -11.858868 -11.858868 -0.40869913 -0.20681973 0.37928229 -1.39856 -11.858868 0 1313900 -11.858868 -11.858868 -0.0040211675 -0.025579357 0.021384314 -0.0078684591 -11.858868 0 1314000 -11.858868 -11.858868 -0.00020675802 -0.0012664434 -0.0024672871 0.0031134564 -11.858868 0 1314100 -11.858868 -11.858868 -9.9726259e-07 -7.8505553e-07 -8.8736878e-07 -1.3193634e-06 -11.858868 0 1314200 -11.858868 -11.858868 -3.8980939e-09 9.970064e-10 -1.0139724e-08 -2.5515638e-09 -11.858868 0 1314231 -11.858868 -11.858868 3.6600213e-10 5.9510313e-10 2.3764404e-10 2.6525924e-10 -11.858868 0 Loop time of 2.17103 on 1 procs for 697 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 = -11.8583722876 -11.8588677022 -11.8588677022 Force two-norm initial, final = 0.0941168 3.67818e-13 Force max component initial, final = 0.0882595 2.68149e-13 Final line search alpha, max atom move = 1 2.68149e-13 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8028 | 1.8028 | 1.8028 | 0.0 | 83.04 Neigh | 0.044663 | 0.044663 | 0.044663 | 0.0 | 2.06 Comm | 0.070058 | 0.070058 | 0.070058 | 0.0 | 3.23 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.04 Other | | 0.2526 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 21 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 : 1314231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314231 -11.864889 -11.864889 -70.855218 9.7592171 1.0452788 -223.37015 -11.864889 0 1314300 -11.865538 -11.865538 1.8406438 0.094530565 3.2340683 2.1933324 -11.865538 0 1314400 -11.865552 -11.865552 -0.32816626 -1.5758473 -0.17184252 0.76319108 -11.865552 0 1314500 -11.865552 -11.865552 0.052006531 0.18141892 0.033582532 -0.058981856 -11.865552 0 1314600 -11.865552 -11.865552 0.037678921 0.029945792 0.069647558 0.013443415 -11.865552 0 1314700 -11.865552 -11.865552 0.011108848 -0.0013653316 0.01951082 0.015181055 -11.865552 0 1314800 -11.865552 -11.865552 -0.00011430774 -0.00021148798 -0.00092418153 0.0007927463 -11.865552 0 1314842 -11.865552 -11.865552 4.8238512e-05 -5.6829674e-05 0.00025461567 -5.3070456e-05 -11.865552 0 Loop time of 1.95159 on 1 procs for 611 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 = -11.8648894899 -11.8655520553 -11.8655520553 Force two-norm initial, final = 0.107456 1.27824e-07 Force max component initial, final = 0.100654 1.14682e-07 Final line search alpha, max atom move = 1 1.14682e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 81.36 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 1.26 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 6.78 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.03 Other | | 0.206 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9172 ave 9172 max 9172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 21 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 : 1314842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314842 -11.87244 -11.87244 -82.128779 4.5917356 0.91351223 -251.89158 -11.87244 0 1314900 -11.873263 -11.873263 -6.2594059 -23.080188 -4.1293098 8.4312798 -11.873263 0 1315000 -11.87329 -11.87329 -0.6683141 -0.99962037 0.30691823 -1.3122402 -11.87329 0 1315100 -11.873291 -11.873291 0.44400988 -0.52101042 1.4901889 0.3628512 -11.873291 0 1315200 -11.873291 -11.873291 -0.0023571889 0.11798719 -0.26837057 0.14331182 -11.873291 0 1315300 -11.873291 -11.873291 -0.0094786896 -0.088382792 -0.024373459 0.084320182 -11.873291 0 1315400 -11.873291 -11.873291 -0.0066107768 -0.012106026 0.010345467 -0.018071772 -11.873291 0 1315500 -11.873291 -11.873291 0.00050321089 0.00076697305 -0.0003009772 0.0010436368 -11.873291 0 1315548 -11.873291 -11.873291 2.946587e-07 7.1600702e-08 9.4964232e-07 -1.3726691e-07 -11.873291 0 Loop time of 2.23435 on 1 procs for 706 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8724402209 -11.8732908068 -11.8732908068 Force two-norm initial, final = 0.121067 3.43428e-08 Force max component initial, final = 0.113449 6.71641e-09 Final line search alpha, max atom move = 0.5 3.35821e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8718 | 1.8718 | 1.8718 | 0.0 | 83.78 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 0.64 Comm | 0.089508 | 0.089508 | 0.089508 | 0.0 | 4.01 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.03 Other | | 0.2577 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 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 : 1315548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315548 -11.880985 -11.880985 -89.799219 0.092129717 2.2231161 -271.7129 -11.880985 0 1315600 -11.881972 -11.881972 -0.45660951 -10.807075 0.42533837 9.0119085 -11.881972 0 1315700 -11.882006 -11.882006 -0.016994801 -0.021860744 0.00048082375 -0.029604484 -11.882006 0 1315800 -11.882006 -11.882006 -0.018035919 -0.037741171 0.06077263 -0.077139217 -11.882006 0 1315900 -11.882006 -11.882006 -4.7940365e-05 2.4512107e-05 -0.00036243441 0.00019410121 -11.882006 0 1315903 -11.882006 -11.882006 -1.3240332e-05 -2.885036e-05 -1.3494503e-05 2.6238666e-06 -11.882006 0 Loop time of 0.652877 on 1 procs for 355 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8809854883 -11.8820057269 -11.8820057269 Force two-norm initial, final = 0.13083 2.78257e-07 Force max component initial, final = 0.122307 6.37728e-08 Final line search alpha, max atom move = 0.5 3.18864e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55209 | 0.55209 | 0.55209 | 0.0 | 84.56 Neigh | 0.020154 | 0.020154 | 0.020154 | 0.0 | 3.09 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 3.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.0581 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68242 ave 68242 max 68242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68242 Ave neighs/atom = 588.293 Neighbor list builds = 16 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 : 1315903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315903 -11.890324 -11.890324 -96.203 -8.5826645 5.1281495 -285.15448 -11.890324 0 1316000 -11.891477 -11.891477 -2.3079078 3.0939518 -6.545819 -3.4718563 -11.891477 0 1316100 -11.891479 -11.891479 -0.9239211 -0.87031881 -0.87597695 -1.0254676 -11.891479 0 1316200 -11.891479 -11.891479 -0.02394421 0.0456551 -0.021598062 -0.095889669 -11.891479 0 1316300 -11.891479 -11.891479 -0.0087978369 -0.0058421378 -0.0075862215 -0.012965151 -11.891479 0 1316400 -11.891479 -11.891479 -0.00029338762 -0.00025504531 0.00012543288 -0.00075055042 -11.891479 0 1316500 -11.891479 -11.891479 1.8983318e-05 9.1403033e-06 8.1873615e-05 -3.4063964e-05 -11.891479 0 1316600 -11.891479 -11.891479 1.5016926e-05 1.7934104e-05 1.6369462e-05 1.0747211e-05 -11.891479 0 1316606 -11.891479 -11.891479 2.3682092e-05 3.1568713e-05 2.4530381e-05 1.4947181e-05 -11.891479 0 Loop time of 1.91159 on 1 procs for 703 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8903238727 -11.8914786649 -11.8914786649 Force two-norm initial, final = 0.137562 1.97847e-08 Force max component initial, final = 0.128281 1.4191e-08 Final line search alpha, max atom move = 1 1.4191e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6204 | 1.6204 | 1.6204 | 0.0 | 84.77 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 0.76 Comm | 0.098794 | 0.098794 | 0.098794 | 0.0 | 5.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.177 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 13 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 : 1316606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316606 -11.900083 -11.900083 -97.708936 -18.907682 10.936315 -285.15544 -11.900083 0 1316700 -11.901255 -11.901255 -1.4134855 -1.8299152 -4.9250387 2.5144976 -11.901255 0 1316800 -11.901257 -11.901257 -0.062477781 0.66605169 -0.25130873 -0.6021763 -11.901257 0 1316900 -11.901257 -11.901257 -0.28471319 -0.39017994 -0.17098924 -0.2929704 -11.901257 0 1317000 -11.901257 -11.901257 -0.0055394606 -0.0039284367 -0.0052578774 -0.0074320677 -11.901257 0 1317054 -11.901257 -11.901257 7.7696583e-05 0.0003116822 0.00015959005 -0.0002381825 -11.901257 0 Loop time of 1.38831 on 1 procs for 448 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9000828992 -11.9012568853 -11.9012568853 Force two-norm initial, final = 0.138079 6.92978e-07 Force max component initial, final = 0.1282 1.56619e-07 Final line search alpha, max atom move = 0.5 7.83094e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 81.67 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 2.12 Comm | 0.060247 | 0.060247 | 0.060247 | 0.0 | 4.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.04 Other | | 0.1641 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 14 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 : 1317054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317054 -11.909521 -11.909521 -93.374259 -32.803476 18.773766 -266.09307 -11.909521 0 1317100 -11.910517 -11.910517 3.1666477 3.4909268 2.6160239 3.3929925 -11.910517 0 1317200 -11.910555 -11.910555 -1.4973699 -1.6112484 -1.6614766 -1.2193847 -11.910555 0 1317300 -11.910555 -11.910555 -0.029875151 -0.0073661128 -0.033651569 -0.048607771 -11.910555 0 1317400 -11.910555 -11.910555 -0.000467385 -0.00035428342 -0.00065617651 -0.00039169508 -11.910555 0 1317500 -11.910555 -11.910555 -4.6561055e-06 2.3993407e-05 8.4928737e-06 -4.6454597e-05 -11.910555 0 1317600 -11.910555 -11.910555 -1.42544e-05 -9.8142545e-06 -9.5507242e-06 -2.3398222e-05 -11.910555 0 1317700 -11.910555 -11.910555 -5.5320682e-08 -1.2719999e-07 -2.8922305e-07 2.50461e-07 -11.910555 0 1317800 -11.910555 -11.910555 1.2054078e-09 2.1690832e-09 2.1301259e-09 -6.8298571e-10 -11.910555 0 1317828 -11.910555 -11.910555 -2.5532269e-09 -3.4517605e-09 -2.5458185e-09 -1.6621017e-09 -11.910555 0 Loop time of 2.01167 on 1 procs for 774 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 = -11.9095206633 -11.9105549115 -11.9105549115 Force two-norm initial, final = 0.12982 2.26981e-12 Force max component initial, final = 0.119558 1.54993e-12 Final line search alpha, max atom move = 1 1.54993e-12 Iterations, force evaluations = 774 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7031 | 1.7031 | 1.7031 | 0.0 | 84.66 Neigh | 0.054441 | 0.054441 | 0.054441 | 0.0 | 2.71 Comm | 0.090235 | 0.090235 | 0.090235 | 0.0 | 4.49 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.1628 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 15 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 : 1317828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317828 -11.917595 -11.917595 -78.432288 -47.166591 30.913489 -219.04376 -11.917595 0 1317900 -11.918297 -11.918297 -10.091851 -14.240519 -11.906187 -4.1288484 -11.918297 0 1318000 -11.918301 -11.918301 0.25796302 0.56800779 0.15755042 0.048330857 -11.918301 0 1318100 -11.918301 -11.918301 0.03259202 0.030713788 0.02265978 0.044402493 -11.918301 0 1318185 -11.918301 -11.918301 -0.00070538308 -0.00072837105 -0.00069490489 -0.00069287331 -11.918301 0 Loop time of 1.22409 on 1 procs for 357 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9175950963 -11.9183014846 -11.9183014846 Force two-norm initial, final = 0.10916 1.30477e-06 Force max component initial, final = 0.0983644 3.26941e-07 Final line search alpha, max atom move = 0.5 1.63471e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98199 | 0.98199 | 0.98199 | 0.0 | 80.22 Neigh | 0.027974 | 0.027974 | 0.027974 | 0.0 | 2.29 Comm | 0.08639 | 0.08639 | 0.08639 | 0.0 | 7.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.04 Other | | 0.1272 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 18 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 : 1318185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318185 -11.923094 -11.923094 -54.891867 -61.668589 45.239947 -148.24696 -11.923094 0 1318200 -11.923351 -11.923351 10.992922 -14.761235 41.407995 6.3320073 -11.923351 0 1318300 -11.923404 -11.923404 -1.0932993 -0.39977514 0.19366319 -3.0737859 -11.923404 0 1318400 -11.923405 -11.923405 -0.20293555 -0.61003508 -0.17367957 0.17490801 -11.923405 0 1318500 -11.923405 -11.923405 -0.071025917 -0.35854679 0.029233674 0.11623536 -11.923405 0 1318600 -11.923405 -11.923405 0.033717844 0.038731603 0.0271803 0.03524163 -11.923405 0 1318700 -11.923405 -11.923405 -0.00017150924 -0.00014386774 -0.00037382072 3.1607433e-06 -11.923405 0 1318800 -11.923405 -11.923405 6.0735674e-06 1.3074068e-05 1.7708972e-05 -1.2562338e-05 -11.923405 0 1318864 -11.923405 -11.923405 2.5927594e-07 2.9938495e-07 7.1668992e-07 -2.3824706e-07 -11.923405 0 Loop time of 2.08423 on 1 procs for 679 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 = -11.9230938378 -11.9234051314 -11.9234051314 Force two-norm initial, final = 0.0795602 3.71829e-10 Force max component initial, final = 0.0665433 3.21546e-10 Final line search alpha, max atom move = 1 3.21546e-10 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 82.75 Neigh | 0.025017 | 0.025017 | 0.025017 | 0.0 | 1.20 Comm | 0.06899 | 0.06899 | 0.06899 | 0.0 | 3.31 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.04 Other | | 0.2646 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 10 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 : 1318864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318864 -11.925239 -11.925239 -22.26971 -68.865071 57.843299 -55.78736 -11.925239 0 1318900 -11.925283 -11.925283 2.1100675 3.6740719 0.21926093 2.4368695 -11.925283 0 1319000 -11.925286 -11.925286 -0.81386171 -0.2015712 -1.1566872 -1.0833267 -11.925286 0 1319100 -11.925286 -11.925286 -0.10620053 -0.18479756 -0.095474204 -0.038329828 -11.925286 0 1319200 -11.925286 -11.925286 0.00015261759 -0.029468931 0.010635353 0.019291431 -11.925286 0 1319300 -11.925286 -11.925286 0.0012196267 0.0010278512 0.0016608507 0.00097017833 -11.925286 0 1319400 -11.925286 -11.925286 4.6792009e-05 0.0018393082 -0.001221486 -0.00047744617 -11.925286 0 1319500 -11.925286 -11.925286 -5.8156043e-06 -9.0360714e-06 -3.2870922e-06 -5.1236492e-06 -11.925286 0 1319600 -11.925286 -11.925286 1.0753488e-06 1.607028e-06 7.6158631e-07 8.5743191e-07 -11.925286 0 1319700 -11.925286 -11.925286 -5.3241715e-08 3.3312083e-07 -2.7501198e-07 -2.17834e-07 -11.925286 0 1319800 -11.925286 -11.925286 -2.4821719e-08 -3.6278366e-08 -1.9744388e-08 -1.8442402e-08 -11.925286 0 1319812 -11.925286 -11.925286 1.2302386e-08 1.8485278e-08 5.6556275e-09 1.2766253e-08 -11.925286 0 Loop time of 2.89229 on 1 procs for 948 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 = -11.9252385931 -11.925286193 -11.925286193 Force two-norm initial, final = 0.0485502 1.04282e-11 Force max component initial, final = 0.0309026 8.29598e-12 Final line search alpha, max atom move = 1 8.29598e-12 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4904 | 2.4904 | 2.4904 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 3.51 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.2993 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319812 -11.924168 -11.924168 11.718238 -67.50094 68.721897 33.933756 -11.924168 0 1319900 -11.92419 -11.92419 0.95016702 0.47825972 1.4764463 0.89579507 -11.92419 0 1320000 -11.924191 -11.924191 0.12835519 0.069987373 0.18560443 0.12947378 -11.924191 0 1320100 -11.924191 -11.924191 0.0076393635 -0.073737379 0.054946491 0.041708979 -11.924191 0 1320200 -11.924191 -11.924191 -0.001559067 0.0010211808 -0.0049796262 -0.00071875551 -11.924191 0 1320300 -11.924191 -11.924191 -0.00062201446 -0.0012297085 -3.1005921e-05 -0.00060532896 -11.924191 0 1320400 -11.924191 -11.924191 -9.1119347e-05 -6.4402886e-05 3.2734433e-05 -0.00024168959 -11.924191 0 1320500 -11.924191 -11.924191 -5.164697e-06 6.6674337e-06 -1.8579746e-05 -3.5817784e-06 -11.924191 0 1320577 -11.924191 -11.924191 7.6830267e-06 1.8141427e-05 1.0312982e-05 -5.4053296e-06 -11.924191 0 Loop time of 2.28529 on 1 procs for 765 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 = -11.924167769 -11.9241907775 -11.9241907775 Force two-norm initial, final = 0.046263 9.69615e-09 Force max component initial, final = 0.030835 8.14249e-09 Final line search alpha, max atom move = 1 8.14249e-09 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9828 | 1.9828 | 1.9828 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069468 | 0.069468 | 0.069468 | 0.0 | 3.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.2321 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1320577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320577 -11.926653 -11.926653 -27.595078 -4.9870986 -4.5771627 -73.220972 -11.926653 0 1320600 -11.926723 -11.926723 1.4941789 6.3074535 -4.2310859 2.4061692 -11.926723 0 1320700 -11.926728 -11.926728 0.22983599 0.20615272 0.84047124 -0.35711601 -11.926728 0 1320800 -11.926728 -11.926728 0.064430611 -0.073566547 0.20528717 0.061571213 -11.926728 0 1320900 -11.926728 -11.926728 0.063142732 -0.14498452 0.23866612 0.095746599 -11.926728 0 1320989 -11.926728 -11.926728 -0.0029701368 -0.0018330802 0.0083899818 -0.015467312 -11.926728 0 Loop time of 1.25885 on 1 procs for 412 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 = -11.9266528193 -11.9267280899 -11.9267280899 Force two-norm initial, final = 0.0357038 9.4026e-06 Force max component initial, final = 0.0328556 6.94076e-06 Final line search alpha, max atom move = 1 6.94076e-06 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072517 | 0.072517 | 0.072517 | 0.0 | 5.76 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.03 Other | | 0.1165 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320989 -11.923882 -11.923882 31.734488 -65.55756 76.905505 83.85552 -11.923882 0 1321000 -11.923963 -11.923963 -11.251207 -40.658674 -0.72586347 7.6309162 -11.923963 0 1321100 -11.923981 -11.923981 0.10945783 -0.099913448 0.10974426 0.31854267 -11.923981 0 1321200 -11.923981 -11.923981 -0.0007525303 0.037622383 0.067953104 -0.10783308 -11.923981 0 1321300 -11.923981 -11.923981 -0.024835377 -0.023667597 -0.055841292 0.0050027595 -11.923981 0 1321400 -11.923981 -11.923981 -0.0010991904 -0.0010949322 -0.0011482651 -0.001054374 -11.923981 0 1321434 -11.923981 -11.923981 -0.00023684518 -0.00030729018 -0.00012671248 -0.00027653289 -11.923981 0 Loop time of 1.31761 on 1 procs for 445 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9238821924 -11.9239808419 -11.9239808419 Force two-norm initial, final = 0.0609719 2.02249e-07 Force max component initial, final = 0.0376225 1.37924e-07 Final line search alpha, max atom move = 1 1.37924e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.04 Other | | 0.1022 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1321434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321434 -11.919872 -11.919872 47.933912 -54.374384 74.025964 124.15016 -11.919872 0 1321500 -11.920064 -11.920064 3.2204972 1.21685 7.3036634 1.1409781 -11.920064 0 1321600 -11.920067 -11.920067 -0.2966891 -0.20975816 -0.39898113 -0.28132802 -11.920067 0 1321700 -11.920067 -11.920067 0.034196172 0.069409498 -0.0083858905 0.041564909 -11.920067 0 1321789 -11.920067 -11.920067 -3.7227114e-07 -8.5905728e-06 9.8532957e-07 6.4884298e-06 -11.920067 0 Loop time of 1.08369 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9198718196 -11.9200668593 -11.9200668593 Force two-norm initial, final = 0.0729286 3.14731e-07 Force max component initial, final = 0.0557091 8.76514e-08 Final line search alpha, max atom move = 0.5 4.38257e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92605 | 0.92605 | 0.92605 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040837 | 0.040837 | 0.040837 | 0.0 | 3.77 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.04 Other | | 0.1163 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1321789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321789 -11.915669 -11.915669 49.917605 -46.751385 63.428719 133.07548 -11.915669 0 1321800 -11.915846 -11.915846 -3.3055233 -7.6634603 -7.5351752 5.2820657 -11.915846 0 1321900 -11.91589 -11.91589 -0.17500592 -0.73548203 -0.29916596 0.50963023 -11.91589 0 1322000 -11.91589 -11.91589 -0.00163285 -0.0034813399 -0.002546436 0.0011292259 -11.91589 0 1322100 -11.91589 -11.91589 -0.00022298518 -0.00067225522 -0.0005805248 0.00058382447 -11.91589 0 1322200 -11.91589 -11.91589 1.0454773e-05 1.4661032e-05 -2.2072249e-06 1.8910513e-05 -11.91589 0 1322280 -11.91589 -11.91589 -1.2923358e-06 -6.7328159e-07 -1.9721449e-06 -1.2315809e-06 -11.91589 0 Loop time of 1.55383 on 1 procs for 491 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 = -11.9156691921 -11.91589002 -11.91589002 Force two-norm initial, final = 0.0735607 1.11904e-09 Force max component initial, final = 0.0597274 8.85267e-10 Final line search alpha, max atom move = 1 8.85267e-10 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.298 | 1.298 | 1.298 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042402 | 0.042402 | 0.042402 | 0.0 | 2.73 Output | 0.015806 | 0.015806 | 0.015806 | 0.0 | 1.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.03 Other | | 0.1971 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1322280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322280 -11.911872 -11.911872 46.35174 -35.884914 52.834076 122.10606 -11.911872 0 1322300 -11.912037 -11.912037 -0.83004502 -26.764918 14.999875 9.2749077 -11.912037 0 1322400 -11.912057 -11.912057 0.10192006 0.0071335987 -0.0013305327 0.29995711 -11.912057 0 1322500 -11.912057 -11.912057 -0.037501772 0.022378707 0.031056454 -0.16594048 -11.912057 0 1322600 -11.912057 -11.912057 -0.0028107056 -0.0061378191 -0.0031114993 0.00081720155 -11.912057 0 1322700 -11.912057 -11.912057 0.00076065418 0.00070925429 0.0016447064 -7.1998134e-05 -11.912057 0 1322800 -11.912057 -11.912057 3.1537753e-06 6.1355939e-06 7.3187008e-06 -3.9929688e-06 -11.912057 0 1322880 -11.912057 -11.912057 -2.1183249e-06 -1.9019099e-06 -2.6676289e-06 -1.7854359e-06 -11.912057 0 Loop time of 1.82577 on 1 procs for 600 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 = -11.9118719826 -11.9120568042 -11.9120568042 Force two-norm initial, final = 0.0657772 1.86874e-09 Force max component initial, final = 0.0548171 1.19776e-09 Final line search alpha, max atom move = 1 1.19776e-09 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.567 | 1.567 | 1.567 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09629 | 0.09629 | 0.09629 | 0.0 | 5.27 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.04 Other | | 0.1616 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1322880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322880 -11.908804 -11.908804 36.963139 -27.016963 39.062892 98.843489 -11.908804 0 1322900 -11.908913 -11.908913 9.9579059 -0.87736268 -6.0617657 36.812846 -11.908913 0 1323000 -11.908926 -11.908926 0.0098158745 -0.11873421 0.32480808 -0.17662625 -11.908926 0 1323100 -11.908926 -11.908926 -0.036066787 -0.045234437 0.028938858 -0.091904783 -11.908926 0 1323200 -11.908926 -11.908926 -0.006960999 0.028063046 -0.058091373 0.0091453301 -11.908926 0 1323300 -11.908926 -11.908926 0.0042406559 0.0048421624 0.0029133006 0.0049665046 -11.908926 0 1323400 -11.908926 -11.908926 -1.5283223e-06 -1.5434201e-06 5.3828826e-08 -3.0953756e-06 -11.908926 0 1323468 -11.908926 -11.908926 2.1243649e-07 2.6036953e-08 2.2371124e-07 3.8756128e-07 -11.908926 0 Loop time of 1.73453 on 1 procs for 588 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 = -11.9088037851 -11.9089261373 -11.9089261373 Force two-norm initial, final = 0.0524721 4.05956e-10 Force max component initial, final = 0.0443837 1.74021e-10 Final line search alpha, max atom move = 1 1.74021e-10 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061956 | 0.061956 | 0.061956 | 0.0 | 3.57 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.1707 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1323468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323468 -11.906642 -11.906642 26.589769 -17.982487 27.269948 70.481846 -11.906642 0 1323500 -11.906701 -11.906701 0.83653779 3.1365426 -2.1045891 1.4776598 -11.906701 0 1323600 -11.906704 -11.906704 -0.45757396 -0.81313181 -0.89329503 0.33370496 -11.906704 0 1323700 -11.906704 -11.906704 0.10126108 0.36177148 -0.21557705 0.15758883 -11.906704 0 1323800 -11.906704 -11.906704 -0.0080688318 -0.050501425 0.025470156 0.00082477317 -11.906704 0 1323900 -11.906704 -11.906704 -0.0083727056 0.00054912975 -0.030035247 0.0043679999 -11.906704 0 1324000 -11.906704 -11.906704 -0.00017376162 -0.00017689715 -9.7785193e-05 -0.00024660253 -11.906704 0 1324100 -11.906704 -11.906704 1.2755653e-05 0.00020513481 -1.7699436e-05 -0.00014916842 -11.906704 0 1324174 -11.906704 -11.906704 -2.6358018e-08 -1.0329428e-06 1.9576587e-06 -1.00379e-06 -11.906704 0 Loop time of 2.08523 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9066417427 -11.9067038874 -11.9067038874 Force two-norm initial, final = 0.0371604 7.77451e-09 Force max component initial, final = 0.0316542 1.51198e-09 Final line search alpha, max atom move = 0.5 7.55989e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7751 | 1.7751 | 1.7751 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 1.95 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.2685 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1324174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324174 -11.905485 -11.905485 14.579269 -9.1436522 14.342881 38.53858 -11.905485 0 1324200 -11.905502 -11.905502 -0.38967949 -0.16114363 -0.36403943 -0.6438554 -11.905502 0 1324300 -11.905503 -11.905503 -0.025772736 -0.044831132 -0.013796543 -0.018690533 -11.905503 0 1324383 -11.905503 -11.905503 -0.00011002381 -0.00034760893 -0.00024773627 0.00026527378 -11.905503 0 Loop time of 0.627184 on 1 procs for 209 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9054845985 -11.9055031918 -11.9055031918 Force two-norm initial, final = 0.0201541 4.59254e-07 Force max component initial, final = 0.0173104 1.56151e-07 Final line search alpha, max atom move = 0.5 7.80754e-08 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043062 | 0.043062 | 0.043062 | 0.0 | 6.87 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Other | | 0.04768 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324383 -11.905356 -11.905356 1.4289314 -2.0122399 1.6064821 4.6925521 -11.905356 0 1324400 -11.905356 -11.905356 0.45394129 0.30858145 0.53066948 0.52257292 -11.905356 0 1324500 -11.905356 -11.905356 0.011199045 0.011939885 0.0081209816 0.013536269 -11.905356 0 1324600 -11.905356 -11.905356 0.0004541816 -0.00032211278 -0.00029841342 0.001983071 -11.905356 0 1324700 -11.905356 -11.905356 9.4011451e-05 0.00012208957 5.1565751e-06 0.0001547882 -11.905356 0 1324738 -11.905356 -11.905356 -2.6830538e-07 -3.6611304e-06 9.422113e-06 -6.5658987e-06 -11.905356 0 Loop time of 1.11461 on 1 procs for 355 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9053559385 -11.9053562564 -11.9053562564 Force two-norm initial, final = 0.00257592 4.23241e-08 Force max component initial, final = 0.00210792 9.19309e-09 Final line search alpha, max atom move = 0.5 4.59654e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92456 | 0.92456 | 0.92456 | 0.0 | 82.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053629 | 0.053629 | 0.053629 | 0.0 | 4.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Other | | 0.1359 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324738 -11.906259 -11.906259 -10.866403 5.9548253 -10.183441 -28.370594 -11.906259 0 1324800 -11.906269 -11.906269 -0.10478909 -0.17902968 0.061720433 -0.19705802 -11.906269 0 1324900 -11.906269 -11.906269 -0.0043251628 -0.00068862395 -0.0056005814 -0.0066862831 -11.906269 0 1325000 -11.906269 -11.906269 -5.5766857e-05 -0.00011441593 -4.2449238e-05 -1.0435398e-05 -11.906269 0 1325093 -11.906269 -11.906269 7.3584478e-09 -4.2335133e-08 -5.8686013e-08 1.2309649e-07 -11.906269 0 Loop time of 1.07362 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9062591863 -11.9062691679 -11.9062691679 Force two-norm initial, final = 0.0146641 8.25063e-10 Force max component initial, final = 0.0127443 1.67834e-10 Final line search alpha, max atom move = 0.5 8.39172e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9335 | 0.9335 | 0.9335 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 1.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.03 Other | | 0.1189 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325093 -11.90817 -11.90817 -21.209724 15.725948 -21.324756 -58.030364 -11.90817 0 1325100 -11.908201 -11.908201 0.94696296 -2.9059719 5.9977159 -0.25085514 -11.908201 0 1325200 -11.908215 -11.908215 -0.0082901831 -0.30453068 0.16703046 0.11262967 -11.908215 0 1325300 -11.908215 -11.908215 0.043023399 0.23322385 0.037069387 -0.14122304 -11.908215 0 1325400 -11.908215 -11.908215 -0.15333198 -0.10338021 -0.24483603 -0.11177971 -11.908215 0 1325500 -11.908215 -11.908215 0.0064846152 0.0041296903 0.0046613026 0.010662853 -11.908215 0 1325597 -11.908215 -11.908215 0.00018336521 -0.0020575131 -0.0018653433 0.0044729521 -11.908215 0 Loop time of 1.57556 on 1 procs for 504 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.908170236 -11.9082147755 -11.9082147755 Force two-norm initial, final = 0.03051 2.39377e-06 Force max component initial, final = 0.0260662 2.00921e-06 Final line search alpha, max atom move = 1 2.00921e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073428 | 0.073428 | 0.073428 | 0.0 | 4.66 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.03 Other | | 0.1639 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1325597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325597 -11.911017 -11.911017 -32.024974 22.784612 -32.961335 -85.898198 -11.911017 0 1325600 -11.91104 -11.91104 10.012485 -93.299686 57.968346 65.368797 -11.91104 0 1325700 -11.911115 -11.911115 0.62792446 0.63020808 0.55978328 0.69378202 -11.911115 0 1325800 -11.911116 -11.911116 0.18826589 0.22156024 0.64876118 -0.30552376 -11.911116 0 1325900 -11.911116 -11.911116 0.085485598 0.16969149 -0.29865573 0.38542104 -11.911116 0 1326000 -11.911116 -11.911116 0.12832055 0.14108696 0.16645437 0.077420325 -11.911116 0 1326100 -11.911116 -11.911116 0.0076969754 0.0089255145 0.0099654492 0.0041999624 -11.911116 0 1326200 -11.911116 -11.911116 0.004361526 0.0063737525 0.0038110462 0.0028997792 -11.911116 0 1326300 -11.911116 -11.911116 -5.6962818e-05 1.1768394e-05 4.1256936e-05 -0.00022391379 -11.911116 0 1326303 -11.911116 -11.911116 -1.0429733e-07 1.7613607e-05 -1.6243209e-05 -1.6832903e-06 -11.911116 0 Loop time of 2.47561 on 1 procs for 706 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9110172947 -11.9111159132 -11.9111159132 Force two-norm initial, final = 0.0452948 5.85488e-08 Force max component initial, final = 0.0385797 1.4717e-08 Final line search alpha, max atom move = 0.5 7.35851e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0623 | 2.0623 | 2.0623 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087543 | 0.087543 | 0.087543 | 0.0 | 3.54 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.03 Other | | 0.3248 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326303 -11.914643 -11.914643 -39.843399 30.832063 -43.624637 -106.73762 -11.914643 0 1326400 -11.914799 -11.914799 0.041649252 0.084777706 0.40654968 -0.36637964 -11.914799 0 1326500 -11.9148 -11.9148 0.14814731 0.17840004 -0.0047283314 0.27077021 -11.9148 0 1326600 -11.9148 -11.9148 0.34584904 0.29193172 0.45544753 0.29016787 -11.9148 0 1326700 -11.9148 -11.9148 0.03018566 0.082796845 -0.11208007 0.1198402 -11.9148 0 1326800 -11.9148 -11.9148 0.00086536745 -0.0009044209 0.00011444459 0.0033860787 -11.9148 0 1326900 -11.9148 -11.9148 0.00025733543 0.00030608136 0.00018935786 0.00027656708 -11.9148 0 1327000 -11.9148 -11.9148 1.6607442e-06 2.9747368e-06 9.5001288e-07 1.057483e-06 -11.9148 0 1327100 -11.9148 -11.9148 6.3298147e-08 1.5215431e-06 -2.9698462e-06 1.6381976e-06 -11.9148 0 1327200 -11.9148 -11.9148 5.8409504e-09 3.96087e-09 1.1380012e-08 2.1819696e-09 -11.9148 0 1327243 -11.9148 -11.9148 -2.9777459e-10 3.0912252e-10 -7.7330915e-10 -4.2913713e-10 -11.9148 0 Loop time of 3.24881 on 1 procs for 940 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 = -11.9146426333 -11.9147998197 -11.9147998197 Force two-norm initial, final = 0.0570241 6.44855e-13 Force max component initial, final = 0.0479313 3.47207e-13 Final line search alpha, max atom move = 1 3.47207e-13 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7943 | 2.7943 | 2.7943 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17151 | 0.17151 | 0.17151 | 0.0 | 5.28 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.03 Other | | 0.2816 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327243 -11.918757 -11.918757 -45.253563 39.299577 -54.094925 -120.96534 -11.918757 0 1327300 -11.918955 -11.918955 -0.27481984 0.28393262 0.15850771 -1.2668998 -11.918955 0 1327400 -11.918958 -11.918958 -0.01827396 -0.10994483 0.031817873 0.023305076 -11.918958 0 1327500 -11.918958 -11.918958 -0.00010626455 2.4981473e-05 -0.00051763453 0.00017385941 -11.918958 0 1327600 -11.918958 -11.918958 -8.8710878e-06 4.3783922e-06 -1.6722347e-05 -1.4269309e-05 -11.918958 0 1327700 -11.918958 -11.918958 9.0799462e-08 -1.7342794e-07 -4.1277446e-08 4.8710378e-07 -11.918958 0 1327800 -11.918958 -11.918958 7.457165e-10 9.7223951e-10 3.4340808e-09 -2.1691708e-09 -11.918958 0 1327831 -11.918958 -11.918958 -9.7353021e-10 2.1417063e-11 -1.7860749e-09 -1.1559328e-09 -11.918958 0 Loop time of 2.02081 on 1 procs for 588 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 = -11.9187566712 -11.9189577022 -11.9189577022 Force two-norm initial, final = 0.0657882 1.18094e-12 Force max component initial, final = 0.054309 8.01765e-13 Final line search alpha, max atom move = 1 8.01765e-13 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.631 | 1.631 | 1.631 | 0.0 | 80.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 6.33 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.03 Other | | 0.261 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327831 -11.922871 -11.922871 -44.546254 48.37762 -63.405163 -118.61122 -11.922871 0 1327900 -11.923067 -11.923067 0.22425381 0.15916605 0.35609216 0.15750323 -11.923067 0 1328000 -11.923068 -11.923068 -0.068967712 -0.062658721 -0.017136322 -0.12710809 -11.923068 0 1328100 -11.923068 -11.923068 -0.020233778 -0.097605565 -0.033221764 0.070125995 -11.923068 0 1328200 -11.923068 -11.923068 -0.010725238 0.0077872849 0.001398188 -0.041361187 -11.923068 0 1328300 -11.923068 -11.923068 -0.00015725703 0.00047197516 0.00023580526 -0.0011795515 -11.923068 0 1328400 -11.923068 -11.923068 -9.9157859e-08 2.0043851e-07 9.120914e-08 -5.8912123e-07 -11.923068 0 1328454 -11.923068 -11.923068 -3.3541796e-07 -4.0502264e-07 -3.8637981e-07 -2.1485143e-07 -11.923068 0 Loop time of 1.7582 on 1 procs for 623 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9228707424 -11.9230678076 -11.9230678076 Force two-norm initial, final = 0.0676828 2.69993e-10 Force max component initial, final = 0.0532397 1.81722e-10 Final line search alpha, max atom move = 1 1.81722e-10 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066778 | 0.066778 | 0.066778 | 0.0 | 3.80 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.146 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328454 -11.926182 -11.926182 -34.464824 58.764379 -70.008566 -92.150285 -11.926182 0 1328500 -11.926302 -11.926302 1.4908638 4.3042703 0.25272283 -0.084401697 -11.926302 0 1328600 -11.926309 -11.926309 0.071151688 0.21421094 -0.053788791 0.053032909 -11.926309 0 1328700 -11.926309 -11.926309 -0.00090273995 -0.0023118642 0.00086517783 -0.0012615334 -11.926309 0 1328800 -11.926309 -11.926309 -9.9828807e-05 0.00018526646 -0.00037330634 -0.00011144654 -11.926309 0 1328809 -11.926309 -11.926309 -2.1853885e-07 -6.2996894e-06 -6.8488027e-06 1.2492876e-05 -11.926309 0 Loop time of 1.46364 on 1 procs for 355 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9261824837 -11.9263085992 -11.9263085992 Force two-norm initial, final = 0.0607196 3.73355e-08 Force max component initial, final = 0.0413531 1.04941e-08 Final line search alpha, max atom move = 0.5 5.24706e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055406 | 0.055406 | 0.055406 | 0.0 | 3.79 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.1612 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1328809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328809 -11.927606 -11.927606 -14.056904 68.405273 -72.111548 -38.464437 -11.927606 0 1328900 -11.927634 -11.927634 0.1003496 0.012816112 0.12239189 0.16584081 -11.927634 0 1329000 -11.927634 -11.927634 0.098591673 0.29538732 -0.10100175 0.10138945 -11.927634 0 1329100 -11.927634 -11.927634 0.012117234 0.01829789 0.0078024219 0.010251389 -11.927634 0 1329200 -11.927634 -11.927634 0.044847897 0.053388604 0.023033418 0.058121668 -11.927634 0 1329300 -11.927634 -11.927634 -0.0091173059 -0.013394719 -0.0043691968 -0.0095880021 -11.927634 0 1329400 -11.927634 -11.927634 0.0027232297 0.0042866682 0.0009701248 0.0029128961 -11.927634 0 1329500 -11.927634 -11.927634 -0.00024662068 -0.00025567097 -0.0001234259 -0.00036076517 -11.927634 0 1329519 -11.927634 -11.927634 -1.3592748e-07 1.5822728e-05 -1.9826035e-05 3.5955249e-06 -11.927634 0 Loop time of 1.52233 on 1 procs for 710 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9276055907 -11.927634386 -11.927634386 Force two-norm initial, final = 0.0483592 4.07017e-08 Force max component initial, final = 0.0323551 9.65833e-09 Final line search alpha, max atom move = 0.5 4.82916e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076969 | 0.076969 | 0.076969 | 0.0 | 5.06 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1616 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1329519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329519 -11.926037 -11.926037 17.538474 74.358396 -68.175965 46.432991 -11.926037 0 1329600 -11.926073 -11.926073 0.73297585 -0.71458194 0.47457754 2.4389319 -11.926073 0 1329700 -11.926073 -11.926073 0.17619879 0.66090194 0.052435255 -0.18474082 -11.926073 0 1329800 -11.926073 -11.926073 -0.13605463 -0.32670838 -0.0040302168 -0.077425296 -11.926073 0 1329900 -11.926073 -11.926073 -0.0024810327 0.00065401096 -0.0043658774 -0.0037312316 -11.926073 0 1330000 -11.926073 -11.926073 -0.00032661316 -0.0007216629 -0.00034699815 8.8821574e-05 -11.926073 0 1330100 -11.926073 -11.926073 -0.00026068487 0.00012225393 -0.00089847433 -5.8342052e-06 -11.926073 0 1330200 -11.926073 -11.926073 -5.2275569e-05 -0.00030729461 -0.00025930658 0.00040977448 -11.926073 0 1330300 -11.926073 -11.926073 -8.811133e-06 -3.60473e-05 4.1354432e-05 -3.1740531e-05 -11.926073 0 1330400 -11.926073 -11.926073 4.1138898e-08 5.1909023e-08 2.802259e-08 4.348508e-08 -11.926073 0 1330435 -11.926073 -11.926073 -1.0700368e-08 -1.7368134e-08 -2.6907971e-09 -1.2042173e-08 -11.926073 0 Loop time of 2.05866 on 1 procs for 916 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 = -11.926036755 -11.9260732101 -11.9260732101 Force two-norm initial, final = 0.0505809 1.00403e-11 Force max component initial, final = 0.033361 7.79103e-12 Final line search alpha, max atom move = 1 7.79103e-12 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7753 | 1.7753 | 1.7753 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081954 | 0.081954 | 0.081954 | 0.0 | 3.98 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.05 Other | | 0.2 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1330435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330435 -11.920937 -11.920937 56.14445 74.217326 -57.732712 151.94874 -11.920937 0 1330500 -11.921232 -11.921232 2.1648823 -0.070461598 4.4767888 2.0883197 -11.921232 0 1330600 -11.921233 -11.921233 0.030800244 -0.16882646 0.15264873 0.10857846 -11.921233 0 1330700 -11.921233 -11.921233 0.002123596 -0.0039308978 0.027485333 -0.017183647 -11.921233 0 1330800 -11.921233 -11.921233 0.0003017339 0.0025220773 -0.00094307891 -0.0006737967 -11.921233 0 1330900 -11.921233 -11.921233 9.8500937e-05 2.8503452e-05 0.0001261812 0.00014081816 -11.921233 0 1331000 -11.921233 -11.921233 8.5670586e-08 1.669804e-07 1.0896857e-07 -1.8937214e-08 -11.921233 0 1331100 -11.921233 -11.921233 3.3393731e-09 4.6118384e-09 9.6790232e-10 4.4383785e-09 -11.921233 0 1331178 -11.921233 -11.921233 1.1549172e-10 -2.0091111e-11 9.3477956e-11 2.7308833e-10 -11.921233 0 Loop time of 2.50802 on 1 procs for 743 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9209373206 -11.9212328584 -11.9212328584 Force two-norm initial, final = 0.0850715 2.5931e-13 Force max component initial, final = 0.0681775 1.22521e-13 Final line search alpha, max atom move = 1 1.22521e-13 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.111 | 2.111 | 2.111 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14077 | 0.14077 | 0.14077 | 0.0 | 5.61 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.03 Other | | 0.2553 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331178 -11.912815 -11.912815 92.806583 65.635366 -43.432567 256.21695 -11.912815 0 1331200 -11.913503 -11.913503 -47.908423 -33.747647 -36.897913 -73.07971 -11.913503 0 1331300 -11.913582 -11.913582 -1.6090312 -0.037233834 -2.926084 -1.8637758 -11.913582 0 1331400 -11.913583 -11.913583 -0.11900535 -0.2619967 0.13003083 -0.22505017 -11.913583 0 1331500 -11.913583 -11.913583 -0.0054693079 -0.017614827 0.0021184616 -0.000911558 -11.913583 0 1331600 -11.913583 -11.913583 -0.00043023486 0.0018168229 0.001995365 -0.0051028925 -11.913583 0 1331662 -11.913583 -11.913583 -5.3499419e-05 -5.8295533e-05 -4.8528287e-05 -5.3674436e-05 -11.913583 0 Loop time of 1.24393 on 1 procs for 484 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 = -11.9128153613 -11.9135825768 -11.9135825768 Force two-norm initial, final = 0.129225 5.13225e-08 Force max component initial, final = 0.11499 2.61735e-08 Final line search alpha, max atom move = 1 2.61735e-08 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 2.32 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.04 Other | | 0.1414 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331662 -11.902978 -11.902978 117.09888 49.739314 -29.50875 331.06609 -11.902978 0 1331700 -11.904141 -11.904141 0.97873272 -1.5919723 1.6622884 2.865882 -11.904141 0 1331800 -11.904189 -11.904189 1.239697 0.068613194 0.1669462 3.4835317 -11.904189 0 1331900 -11.904189 -11.904189 1.3092432 0.73853992 1.4841582 1.7050314 -11.904189 0 1332000 -11.904189 -11.904189 0.06922332 0.031445643 0.073609443 0.10261487 -11.904189 0 1332100 -11.904189 -11.904189 -0.0075992272 -0.00053136259 -0.011860165 -0.010406154 -11.904189 0 1332200 -11.904189 -11.904189 -0.00042862292 -0.00098526113 -0.00039073113 9.0123491e-05 -11.904189 0 1332300 -11.904189 -11.904189 0.00058930393 0.00055845692 0.00061645209 0.00059300278 -11.904189 0 1332400 -11.904189 -11.904189 -7.2605887e-06 -1.1463359e-05 -4.3591811e-06 -5.959226e-06 -11.904189 0 1332500 -11.904189 -11.904189 -6.8693118e-07 -6.9675309e-07 -1.0137913e-06 -3.5024916e-07 -11.904189 0 1332600 -11.904189 -11.904189 -8.6154715e-10 -9.3702874e-10 -2.1867661e-10 -1.4289361e-09 -11.904189 0 1332623 -11.904189 -11.904189 -3.9359392e-10 -8.1485451e-10 -1.884652e-10 -1.7746204e-10 -11.904189 0 Loop time of 3.20148 on 1 procs for 961 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 = -11.9029777445 -11.9041892195 -11.9041892195 Force two-norm initial, final = 0.1625 4.1938e-13 Force max component initial, final = 0.148645 3.66087e-13 Final line search alpha, max atom move = 1 3.66087e-13 Iterations, force evaluations = 961 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7464 | 2.7464 | 2.7464 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099249 | 0.099249 | 0.099249 | 0.0 | 3.10 Output | 0.012485 | 0.012485 | 0.012485 | 0.0 | 0.39 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.03 Other | | 0.3422 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332623 -11.892737 -11.892737 127.36178 32.618281 -18.091417 367.55848 -11.892737 0 1332700 -11.894168 -11.894168 3.6370796 0.99338863 -3.706808 13.624658 -11.894168 0 1332800 -11.894172 -11.894172 0.0042609989 -0.9129487 0.76038415 0.16534755 -11.894172 0 1332900 -11.894172 -11.894172 0.047550265 0.049700084 0.048949091 0.04400162 -11.894172 0 1333000 -11.894172 -11.894172 -0.013523243 -0.0048673223 -0.02035258 -0.015349828 -11.894172 0 1333100 -11.894172 -11.894172 -4.6502089e-06 -2.2386386e-06 -1.0022315e-05 -1.6896731e-06 -11.894172 0 1333200 -11.894172 -11.894172 1.5903501e-08 -8.4822536e-08 -1.6412018e-08 1.4894506e-07 -11.894172 0 1333300 -11.894172 -11.894172 9.0779253e-10 2.5632337e-09 1.211457e-09 -1.0513132e-09 -11.894172 0 1333332 -11.894172 -11.894172 -1.3782837e-10 -2.0305929e-10 -7.8989267e-11 -1.3143655e-10 -11.894172 0 Loop time of 1.92049 on 1 procs for 709 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8927370099 -11.8941716896 -11.8941716896 Force two-norm initial, final = 0.178654 1.83629e-13 Force max component initial, final = 0.16512 9.1287e-14 Final line search alpha, max atom move = 1 9.1287e-14 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5413 | 1.5413 | 1.5413 | 0.0 | 80.26 Neigh | 0.0078042 | 0.0078042 | 0.0078042 | 0.0 | 0.41 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 5.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.04 Other | | 0.2573 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 7 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 : 1333332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333332 -11.882939 -11.882939 125.35766 14.582799 -10.104095 371.59427 -11.882939 0 1333400 -11.884362 -11.884362 1.1820025 -8.2705819 -0.77562739 12.592217 -11.884362 0 1333500 -11.884375 -11.884375 0.067021586 0.4052558 0.72245822 -0.92664926 -11.884375 0 1333600 -11.884376 -11.884376 -0.21893904 -0.23573558 0.0089622114 -0.43004375 -11.884376 0 1333700 -11.884376 -11.884376 0.032004794 0.018428346 0.041847705 0.035738331 -11.884376 0 1333800 -11.884376 -11.884376 0.0071974826 0.010746695 0.005015308 0.0058304445 -11.884376 0 1333900 -11.884376 -11.884376 0.00032719807 0.00049742731 -0.00079007358 0.0012742405 -11.884376 0 1334000 -11.884376 -11.884376 -0.000244578 -8.9195949e-05 -0.00056705632 -7.7481742e-05 -11.884376 0 1334038 -11.884376 -11.884376 -6.3321158e-08 1.4472946e-06 -3.5231035e-06 1.8858455e-06 -11.884376 0 Loop time of 2.18973 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8829390213 -11.8843757568 -11.8843757568 Force two-norm initial, final = 0.179733 3.83946e-08 Force max component initial, final = 0.167035 8.05675e-09 Final line search alpha, max atom move = 0.5 4.02838e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.769 | 1.769 | 1.769 | 0.0 | 80.79 Neigh | 0.05504 | 0.05504 | 0.05504 | 0.0 | 2.51 Comm | 0.08506 | 0.08506 | 0.08506 | 0.0 | 3.88 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.03 Other | | 0.2797 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68194 ave 68194 max 68194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68194 Ave neighs/atom = 587.879 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 : 1334038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334038 -11.874025 -11.874025 116.40657 1.3087857 -5.1147251 353.02565 -11.874025 0 1334100 -11.875285 -11.875285 0.48672895 3.4115793 0.54761941 -2.4990118 -11.875285 0 1334200 -11.875302 -11.875302 0.40179504 1.4627513 -1.7564551 1.4990888 -11.875302 0 1334300 -11.875302 -11.875302 0.045179788 -0.17936355 0.047385599 0.26751732 -11.875302 0 1334400 -11.875302 -11.875302 -0.35362739 0.031914853 -0.67283412 -0.41996289 -11.875302 0 1334500 -11.875302 -11.875302 0.010481441 0.025776108 0.032453379 -0.026785164 -11.875302 0 1334548 -11.875302 -11.875302 -0.0016738234 -0.0025084551 -0.0039087763 0.0013957611 -11.875302 0 Loop time of 1.55889 on 1 procs for 510 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 = -11.8740248277 -11.875302153 -11.875302153 Force two-norm initial, final = 0.170359 2.71948e-06 Force max component initial, final = 0.158789 1.75912e-06 Final line search alpha, max atom move = 1 1.75912e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 85.11 Neigh | 0.0061381 | 0.0061381 | 0.0061381 | 0.0 | 0.39 Comm | 0.05958 | 0.05958 | 0.05958 | 0.0 | 3.82 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.04 Other | | 0.1658 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68218 ave 68218 max 68218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68218 Ave neighs/atom = 588.086 Neighbor list builds = 5 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 : 1334548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334548 -11.866138 -11.866138 105.45325 -5.1390494 -2.0766033 323.57542 -11.866138 0 1334600 -11.867173 -11.867173 18.020695 14.281784 22.831918 16.948384 -11.867173 0 1334700 -11.867201 -11.867201 0.96735275 1.6130462 0.023873692 1.2651384 -11.867201 0 1334800 -11.867201 -11.867201 0.062272396 -0.079799865 0.3048087 -0.038191648 -11.867201 0 1334900 -11.867201 -11.867201 -0.03540407 -0.20444923 0.055701483 0.042535543 -11.867201 0 1335000 -11.867201 -11.867201 0.0018565599 0.0025423525 0.0027962633 0.00023106388 -11.867201 0 1335100 -11.867201 -11.867201 -0.00078397004 -0.00066039549 -0.00074500841 -0.00094650623 -11.867201 0 1335200 -11.867201 -11.867201 1.1324831e-06 3.1568009e-07 2.608137e-07 2.8209554e-06 -11.867201 0 1335255 -11.867201 -11.867201 4.395966e-09 -5.1902519e-09 1.5304618e-08 3.0735315e-09 -11.867201 0 Loop time of 2.21916 on 1 procs for 707 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8661379411 -11.8672010673 -11.8672010673 Force two-norm initial, final = 0.155855 5.03913e-10 Force max component initial, final = 0.145632 1.00106e-10 Final line search alpha, max atom move = 0.5 5.00531e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8703 | 1.8703 | 1.8703 | 0.0 | 84.28 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 0.78 Comm | 0.053577 | 0.053577 | 0.053577 | 0.0 | 2.41 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.03 Other | | 0.2771 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 5 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 : 1335255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335255 -11.859335 -11.859335 92.869671 -8.9962145 -0.36825241 287.97348 -11.859335 0 1335300 -11.860144 -11.860144 0.56027909 26.738379 -5.6716067 -19.385935 -11.860144 0 1335400 -11.86017 -11.86017 -0.65217046 -0.98934888 0.20927823 -1.1764407 -11.86017 0 1335500 -11.86017 -11.86017 -0.0098476043 -0.013167441 0.013136648 -0.02951202 -11.86017 0 1335600 -11.86017 -11.86017 -8.7260507e-05 -7.5774998e-05 0.00016928391 -0.00035529043 -11.86017 0 1335700 -11.86017 -11.86017 6.8150061e-06 1.1052929e-05 3.0487003e-06 6.3433893e-06 -11.86017 0 1335800 -11.86017 -11.86017 9.765725e-09 3.4295493e-08 -9.1155609e-09 4.117243e-09 -11.86017 0 1335832 -11.86017 -11.86017 9.7884341e-09 1.7814193e-08 1.1267631e-09 1.0424346e-08 -11.86017 0 Loop time of 1.74294 on 1 procs for 577 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 = -11.8593348554 -11.8601702014 -11.8601702014 Force two-norm initial, final = 0.138466 9.34315e-12 Force max component initial, final = 0.129684 8.02716e-12 Final line search alpha, max atom move = 1 8.02716e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 87.76 Neigh | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 0.49 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 2.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.04 Other | | 0.1587 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 8 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 : 1335832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335832 -11.853584 -11.853584 77.675982 -12.763434 0.096210356 245.69517 -11.853584 0 1335900 -11.854199 -11.854199 3.4148572 3.9518927 10.958547 -4.6658683 -11.854199 0 1336000 -11.854202 -11.854202 1.7002702 2.1691341 1.5908468 1.3408297 -11.854202 0 1336100 -11.854202 -11.854202 0.065238466 -0.007037404 -0.13169156 0.33444436 -11.854202 0 1336200 -11.854202 -11.854202 0.0042487803 0.026294129 -0.011612018 -0.0019357707 -11.854202 0 1336300 -11.854202 -11.854202 -0.015478159 -0.011551961 -0.018557435 -0.016325082 -11.854202 0 1336400 -11.854202 -11.854202 -0.0014367206 -0.0050947828 -0.0043215512 0.0051061721 -11.854202 0 1336500 -11.854202 -11.854202 -0.00064294519 0.0022561628 0.00090476148 -0.0050897598 -11.854202 0 1336538 -11.854202 -11.854202 -2.4553935e-06 4.8099471e-05 -7.8496806e-05 2.3031155e-05 -11.854202 0 Loop time of 1.67848 on 1 procs for 706 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8535840724 -11.8542023862 -11.8542023862 Force two-norm initial, final = 0.118187 5.65823e-07 Force max component initial, final = 0.110704 1.07968e-07 Final line search alpha, max atom move = 0.5 5.39839e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084807 | 0.084807 | 0.084807 | 0.0 | 5.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.04 Other | | 0.173 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336538 -11.848819 -11.848819 63.782797 -14.078488 0.38119006 205.04569 -11.848819 0 1336600 -11.849248 -11.849248 2.7433378 3.7675043 1.4332314 3.0292776 -11.849248 0 1336700 -11.849254 -11.849254 -1.8658979 -1.2653216 -2.7561582 -1.5762138 -11.849254 0 1336800 -11.849255 -11.849255 0.049003131 0.43478207 -0.46332501 0.17555233 -11.849255 0 1336900 -11.849255 -11.849255 -0.11977041 -0.077976233 -0.15435976 -0.12697523 -11.849255 0 1337000 -11.849255 -11.849255 -9.9972267e-05 -0.0009234059 -0.00037993649 0.0010034256 -11.849255 0 1337100 -11.849255 -11.849255 1.1002655e-05 4.3449394e-06 1.080885e-05 1.7854175e-05 -11.849255 0 1337200 -11.849255 -11.849255 7.0498093e-06 4.544045e-06 8.9753377e-06 7.6300454e-06 -11.849255 0 1337244 -11.849255 -11.849255 -7.6455769e-08 -2.1894907e-07 1.8159133e-07 -1.9200956e-07 -11.849255 0 Loop time of 1.5791 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8488187668 -11.8492547439 -11.8492547439 Force two-norm initial, final = 0.0986425 1.66941e-09 Force max component initial, final = 0.0924311 4.23419e-10 Final line search alpha, max atom move = 0.5 2.11709e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 87.66 Neigh | 0.0035253 | 0.0035253 | 0.0035253 | 0.0 | 0.22 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 3.50 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.1352 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67978 ave 67978 max 67978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67978 Ave neighs/atom = 586.017 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 : 1337244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337244 -11.84499 -11.84499 50.736392 -13.843245 0.78753653 165.26489 -11.84499 0 1337300 -11.845274 -11.845274 -6.9697415 -9.3529414 -5.496352 -6.0599313 -11.845274 0 1337400 -11.845277 -11.845277 -0.15872584 -0.12693332 -0.082377288 -0.26686692 -11.845277 0 1337500 -11.845277 -11.845277 0.015166051 -0.009063351 0.030435159 0.024126345 -11.845277 0 1337600 -11.845277 -11.845277 -0.00094438709 -0.00092082293 -0.00091799222 -0.00099434612 -11.845277 0 1337609 -11.845277 -11.845277 -3.9977023e-08 -1.6346477e-05 -1.2213299e-05 2.8439845e-05 -11.845277 0 Loop time of 1.18968 on 1 procs for 365 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8449895711 -11.8452765527 -11.8452765527 Force two-norm initial, final = 0.0795418 8.41504e-08 Force max component initial, final = 0.0745282 1.65255e-08 Final line search alpha, max atom move = 0.5 8.26277e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99829 | 0.99829 | 0.99829 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 1.80 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.016044 | 0.016044 | 0.016044 | 0.0 | 1.35 Other | | 0.1538 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337609 -11.842043 -11.842043 39.897997 -9.8819289 1.7720372 127.80388 -11.842043 0 1337700 -11.842216 -11.842216 2.1390111 1.3508197 2.8574545 2.2087591 -11.842216 0 1337800 -11.842217 -11.842217 -0.23201506 -0.054746986 0.196303 -0.83760119 -11.842217 0 1337900 -11.842217 -11.842217 -0.30550991 -0.22117279 -0.76577087 0.070413919 -11.842217 0 1338000 -11.842217 -11.842217 -0.0046463213 0.0065556415 -0.021604398 0.0011097927 -11.842217 0 1338100 -11.842217 -11.842217 -0.00034937443 -4.3843355e-05 -5.9593877e-05 -0.00094468605 -11.842217 0 1338200 -11.842217 -11.842217 -6.7834091e-05 -0.00013338642 -2.3234589e-05 -4.6881267e-05 -11.842217 0 1338300 -11.842217 -11.842217 -2.9786531e-06 -4.580596e-06 -4.9914899e-06 6.3612665e-07 -11.842217 0 1338313 -11.842217 -11.842217 -1.9430906e-07 3.4622301e-08 3.4864261e-08 -6.5241374e-07 -11.842217 0 Loop time of 2.15471 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8420434051 -11.8422168438 -11.8422168438 Force two-norm initial, final = 0.0614335 6.09388e-10 Force max component initial, final = 0.0576534 2.94312e-10 Final line search alpha, max atom move = 0.5 1.47156e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8281 | 1.8281 | 1.8281 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089467 | 0.089467 | 0.089467 | 0.0 | 4.15 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.2362 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338313 -11.839938 -11.839938 27.365498 -8.1392064 0.19525724 90.040443 -11.839938 0 1338400 -11.840027 -11.840027 0.057688536 0.020356279 0.030521994 0.12218733 -11.840027 0 1338500 -11.840027 -11.840027 0.015587143 0.0014444661 0.016734525 0.028582438 -11.840027 0 1338600 -11.840027 -11.840027 8.1458208e-06 -3.0267023e-05 -2.988825e-05 8.4592735e-05 -11.840027 0 1338668 -11.840027 -11.840027 -4.584272e-08 -5.9182118e-07 3.6080447e-07 9.3488552e-08 -11.840027 0 Loop time of 1.20706 on 1 procs for 355 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8399381165 -11.8400267654 -11.8400267654 Force two-norm initial, final = 0.043346 2.77817e-09 Force max component initial, final = 0.0406286 6.4006e-10 Final line search alpha, max atom move = 0.5 3.2003e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 83.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051556 | 0.051556 | 0.051556 | 0.0 | 4.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.03 Other | | 0.1517 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338668 -11.838648 -11.838648 16.010307 -5.7635996 -0.63979625 54.434318 -11.838648 0 1338700 -11.83868 -11.83868 0.27149295 -0.72836852 0.40076027 1.1420871 -11.83868 0 1338800 -11.838681 -11.838681 0.0072081835 0.035275647 -0.0010982292 -0.012552867 -11.838681 0 1338900 -11.838681 -11.838681 0.0015299714 0.0042852066 -0.0069658555 0.0072705631 -11.838681 0 1339000 -11.838681 -11.838681 -0.00047572917 -0.00077373409 -5.0184405e-05 -0.00060326903 -11.838681 0 1339011 -11.838681 -11.838681 0.00079124132 0.00050157436 0.00099911102 0.0008730386 -11.838681 0 Loop time of 0.886433 on 1 procs for 343 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8386481176 -11.8386814765 -11.8386814765 Force two-norm initial, final = 0.026264 6.57916e-07 Force max component initial, final = 0.0245667 4.50954e-07 Final line search alpha, max atom move = 1 4.50954e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74306 | 0.74306 | 0.74306 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.1207 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1339011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339011 -11.838151 -11.838151 7.0523644 -0.47047836 -0.33291337 21.960485 -11.838151 0 1339100 -11.838156 -11.838156 0.043397384 0.28235035 -0.028779602 -0.12337859 -11.838156 0 1339200 -11.838156 -11.838156 0.019304021 0.044839603 -0.03509645 0.048168912 -11.838156 0 1339300 -11.838156 -11.838156 0.0012969653 0.0033924157 0.00095871962 -0.0004602394 -11.838156 0 1339400 -11.838156 -11.838156 -2.7906428e-05 -4.4970934e-05 -5.7200976e-06 -3.3028253e-05 -11.838156 0 1339500 -11.838156 -11.838156 -2.7791664e-06 1.0717575e-06 -7.3422425e-06 -2.0670142e-06 -11.838156 0 1339553 -11.838156 -11.838156 2.8743308e-08 5.3747382e-08 -7.9859834e-09 4.0468524e-08 -11.838156 0 Loop time of 1.43787 on 1 procs for 542 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 = -11.838150519 -11.8381558293 -11.8381558293 Force two-norm initial, final = 0.0105094 3.54379e-11 Force max component initial, final = 0.00991207 2.42605e-11 Final line search alpha, max atom move = 1 2.42605e-11 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054472 | 0.054472 | 0.054472 | 0.0 | 3.79 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.174 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339553 -11.838436 -11.838436 -3.4840032 0.95342605 -0.049861857 -11.355574 -11.838436 0 1339600 -11.838438 -11.838438 0.22181718 0.23345216 0.42898515 0.0030142131 -11.838438 0 1339700 -11.838438 -11.838438 0.056449609 0.14518339 -0.024588736 0.048754169 -11.838438 0 1339800 -11.838438 -11.838438 0.0033692456 0.0028658202 0.0015003667 0.00574155 -11.838438 0 1339900 -11.838438 -11.838438 0.00031458227 -0.00029827453 0.0005918466 0.00065017475 -11.838438 0 1339908 -11.838438 -11.838438 -1.1879271e-06 4.993065e-05 -4.3939882e-05 -9.5545491e-06 -11.838438 0 Loop time of 1.05482 on 1 procs for 355 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8384364821 -11.8384379448 -11.8384379448 Force two-norm initial, final = 0.00545491 1.75688e-07 Force max component initial, final = 0.00512569 4.01376e-08 Final line search alpha, max atom move = 0.5 2.00688e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9049 | 0.9049 | 0.9049 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03252 | 0.03252 | 0.03252 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Other | | 0.1169 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339908 -11.839505 -11.839505 -13.128262 3.5385017 -0.28119415 -42.642093 -11.839505 0 1340000 -11.839527 -11.839527 0.74768981 1.2416385 0.4907873 0.51064367 -11.839527 0 1340100 -11.839527 -11.839527 0.071799176 0.2837688 -0.059830382 -0.0085408888 -11.839527 0 1340200 -11.839527 -11.839527 0.022751885 0.036070615 0.011369042 0.020815997 -11.839527 0 1340300 -11.839527 -11.839527 0.0028684017 0.0028015517 0.0076794247 -0.0018757712 -11.839527 0 1340400 -11.839527 -11.839527 3.385487e-06 4.5355048e-06 9.2444544e-07 4.6965108e-06 -11.839527 0 1340418 -11.839527 -11.839527 -7.4078398e-06 1.3662191e-05 -1.2594162e-05 -2.3291549e-05 -11.839527 0 Loop time of 0.930243 on 1 procs for 510 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8395052231 -11.8395268557 -11.8395268557 Force two-norm initial, final = 0.020531 1.35331e-08 Force max component initial, final = 0.0192474 1.05131e-08 Final line search alpha, max atom move = 1 1.05131e-08 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77125 | 0.77125 | 0.77125 | 0.0 | 82.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 3.42 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.1265 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340418 -11.841384 -11.841384 -23.335574 6.1049849 -0.78073433 -75.330972 -11.841384 0 1340500 -11.841449 -11.841449 0.36440766 4.9493828 -1.1819031 -2.6742567 -11.841449 0 1340600 -11.841451 -11.841451 0.3742447 0.75464278 0.00052800296 0.36756331 -11.841451 0 1340700 -11.841451 -11.841451 -0.045721253 -0.063911354 0.01771156 -0.090963965 -11.841451 0 1340800 -11.841451 -11.841451 -0.013177563 -0.02422809 -0.020604978 0.0053003782 -11.841451 0 1340900 -11.841451 -11.841451 -0.0052901128 0.0047170676 -0.0052989817 -0.015288424 -11.841451 0 1341000 -11.841451 -11.841451 0.004532354 0.0042763803 0.0059455249 0.003375157 -11.841451 0 1341100 -11.841451 -11.841451 -7.5762383e-05 -0.00066567285 -0.00019027589 0.00062866159 -11.841451 0 1341200 -11.841451 -11.841451 -8.0113074e-05 8.428155e-05 -0.00025234203 -7.2278741e-05 -11.841451 0 1341300 -11.841451 -11.841451 -9.1273604e-07 -2.0896518e-07 -1.3511383e-06 -1.1781047e-06 -11.841451 0 1341363 -11.841451 -11.841451 5.3017526e-10 -7.4511942e-11 1.7826045e-09 -1.175668e-10 -11.841451 0 Loop time of 3.37979 on 1 procs for 945 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8413844771 -11.8414511719 -11.8414511719 Force two-norm initial, final = 0.0361785 1.53736e-12 Force max component initial, final = 0.033999 8.04418e-13 Final line search alpha, max atom move = 1 8.04418e-13 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8069 | 2.8069 | 2.8069 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 4.23 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.03 Other | | 0.4284 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341363 -11.8441 -11.8441 -32.429592 8.9773674 -1.0150058 -105.25114 -11.8441 0 1341400 -11.844226 -11.844226 -8.0853636 -28.206456 2.719207 1.2311582 -11.844226 0 1341500 -11.844235 -11.844235 -0.078548353 0.23050581 -0.17072841 -0.29542245 -11.844235 0 1341600 -11.844235 -11.844235 0.046784311 0.04153943 0.14814982 -0.04933632 -11.844235 0 1341700 -11.844235 -11.844235 -0.001235149 -0.0062473032 0.0052227913 -0.0026809351 -11.844235 0 1341800 -11.844235 -11.844235 -0.0018437283 -0.0019267649 -0.0031792823 -0.00042513769 -11.844235 0 1341841 -11.844235 -11.844235 2.8377281e-05 5.1032253e-05 4.067484e-05 -6.5752495e-06 -11.844235 0 Loop time of 1.5515 on 1 procs for 478 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 = -11.8440999065 -11.8442348981 -11.8442348981 Force two-norm initial, final = 0.0506396 3.05814e-08 Force max component initial, final = 0.0474948 2.30225e-08 Final line search alpha, max atom move = 1 2.30225e-08 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 85.00 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 0.30 Comm | 0.042976 | 0.042976 | 0.042976 | 0.0 | 2.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Other | | 0.1843 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 4 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 : 1341841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341841 -11.847692 -11.847692 -42.212521 10.451724 -0.5075421 -136.58174 -11.847692 0 1341900 -11.847919 -11.847919 -1.1333434 -1.4924982 -0.27167441 -1.6358576 -11.847919 0 1342000 -11.847922 -11.847922 -0.0731594 -0.062443102 0.014816596 -0.17185169 -11.847922 0 1342100 -11.847922 -11.847922 -0.0057448436 -0.0044092035 -0.0034649568 -0.0093603705 -11.847922 0 1342196 -11.847922 -11.847922 2.2895709e-07 2.2149615e-06 -3.7884736e-06 2.2603834e-06 -11.847922 0 Loop time of 0.96659 on 1 procs for 355 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8476920432 -11.8479217931 -11.8479217931 Force two-norm initial, final = 0.0656492 2.61341e-08 Force max component initial, final = 0.0616182 4.96188e-09 Final line search alpha, max atom move = 0.5 2.48094e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81969 | 0.81969 | 0.81969 | 0.0 | 84.80 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 1.10 Comm | 0.03642 | 0.03642 | 0.03642 | 0.0 | 3.77 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.09927 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 8 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 : 1342196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342196 -11.852209 -11.852209 -52.497303 10.58766 -0.91200921 -167.16756 -11.852209 0 1342200 -11.852417 -11.852417 81.320634 84.831403 111.16996 47.96054 -11.852417 0 1342300 -11.85256 -11.85256 -0.45820168 -2.0459301 -0.61260842 1.2839335 -11.85256 0 1342400 -11.85256 -11.85256 -0.01324813 -0.0058228508 -0.016815013 -0.017106525 -11.85256 0 1342500 -11.85256 -11.85256 -0.00071169414 -0.0004635688 -0.00091003982 -0.00076147381 -11.85256 0 1342551 -11.85256 -11.85256 -4.4912553e-08 3.7789283e-06 -6.6248e-06 2.711134e-06 -11.85256 0 Loop time of 0.870762 on 1 procs for 355 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8522093843 -11.8525604992 -11.8525604992 Force two-norm initial, final = 0.080315 1.36809e-08 Force max component initial, final = 0.0753939 2.98683e-09 Final line search alpha, max atom move = 0.5 1.49342e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73007 | 0.73007 | 0.73007 | 0.0 | 83.84 Neigh | 0.0079193 | 0.0079193 | 0.0079193 | 0.0 | 0.91 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 2.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.05 Other | | 0.1087 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 Neighbor list builds = 7 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 : 1342551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342551 -11.857706 -11.857706 -61.781506 11.08753 0.066500922 -196.49855 -11.857706 0 1342600 -11.858185 -11.858185 -0.78065831 -0.91807282 0.50709173 -1.9309938 -11.858185 0 1342700 -11.858203 -11.858203 0.53048404 -0.25864047 0.47033959 1.379753 -11.858203 0 1342800 -11.858203 -11.858203 0.013856585 0.016184679 0.028069658 -0.0026845809 -11.858203 0 1342851 -11.858203 -11.858203 -1.2407003e-05 0.00023001189 0.00023243931 -0.00049967221 -11.858203 0 Loop time of 0.857689 on 1 procs for 300 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 = -11.8577055725 -11.8582031737 -11.8582031737 Force two-norm initial, final = 0.0944495 5.37779e-07 Force max component initial, final = 0.088589 2.25272e-07 Final line search alpha, max atom move = 1 2.25272e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67854 | 0.67854 | 0.67854 | 0.0 | 79.11 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 2.48 Comm | 0.033117 | 0.033117 | 0.033117 | 0.0 | 3.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.05 Other | | 0.1243 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 17 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 : 1342851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342851 -11.864229 -11.864229 -71.873268 9.2491653 0.16637802 -225.03535 -11.864229 0 1342900 -11.864861 -11.864861 -20.502861 -27.071897 -27.636692 -6.7999943 -11.864861 0 1343000 -11.864895 -11.864895 1.830824 -0.84904493 2.3038763 4.0376405 -11.864895 0 1343100 -11.864896 -11.864896 -0.65932164 -0.044861397 -0.67715018 -1.2559533 -11.864896 0 1343200 -11.864896 -11.864896 0.068890974 0.12046011 -0.224708 0.31092082 -11.864896 0 1343300 -11.864897 -11.864897 0.053513353 0.041569074 0.01561374 0.10335724 -11.864897 0 1343400 -11.864897 -11.864897 -0.001286696 -0.012225042 0.0056865676 0.0026783862 -11.864897 0 1343500 -11.864897 -11.864897 0.0012395416 -0.00040380866 0.0065363177 -0.0024138842 -11.864897 0 1343600 -11.864897 -11.864897 0.00046270111 0.00011885419 0.00076996058 0.00049928855 -11.864897 0 1343631 -11.864897 -11.864897 -0.00016893762 -1.5634636e-05 -0.0002500461 -0.00024113212 -11.864897 0 Loop time of 2.5567 on 1 procs for 780 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8642291282 -11.8648965266 -11.8648965266 Force two-norm initial, final = 0.108186 1.58952e-07 Force max component initial, final = 0.10141 1.1263e-07 Final line search alpha, max atom move = 1 1.1263e-07 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0647 | 2.0647 | 2.0647 | 0.0 | 80.76 Neigh | 0.12405 | 0.12405 | 0.12405 | 0.0 | 4.85 Comm | 0.087851 | 0.087851 | 0.087851 | 0.0 | 3.44 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.03 Other | | 0.279 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 30 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 : 1343631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343631 -11.8718 -11.8718 -82.663188 4.848351 0.87946438 -253.71738 -11.8718 0 1343700 -11.872644 -11.872644 -0.64468392 -0.64518171 0.25731349 -1.5461835 -11.872644 0 1343800 -11.872657 -11.872657 -0.29180217 0.65008503 0.019632893 -1.5451244 -11.872657 0 1343900 -11.872657 -11.872657 0.0032204193 0.0034869397 0.014080959 -0.0079066407 -11.872657 0 1343986 -11.872657 -11.872657 -3.7302024e-06 1.4167451e-05 -9.7939574e-05 7.2581515e-05 -11.872657 0 Loop time of 1.10517 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8717996843 -11.8726571634 -11.8726571634 Force two-norm initial, final = 0.121899 5.65505e-07 Force max component initial, final = 0.114277 1.30895e-07 Final line search alpha, max atom move = 0.5 6.54474e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90974 | 0.90974 | 0.90974 | 0.0 | 82.32 Neigh | 0.052696 | 0.052696 | 0.052696 | 0.0 | 4.77 Comm | 0.037865 | 0.037865 | 0.037865 | 0.0 | 3.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.04 Other | | 0.1044 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 18 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 : 1343986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343986 -11.880392 -11.880392 -90.839711 -0.97249066 2.4628516 -274.00949 -11.880392 0 1344000 -11.881251 -11.881251 31.105358 74.066069 -59.597447 78.847452 -11.881251 0 1344100 -11.881427 -11.881427 0.72479586 0.14240428 -0.166589 2.1985723 -11.881427 0 1344200 -11.881428 -11.881428 0.85570362 0.98725309 0.86122922 0.71862856 -11.881428 0 1344300 -11.881429 -11.881429 0.10360383 0.24012238 0.083012445 -0.012323346 -11.881429 0 1344400 -11.881429 -11.881429 0.061161312 -0.095572039 0.12187808 0.15717789 -11.881429 0 1344500 -11.881429 -11.881429 0.010958969 0.0059500968 0.012526559 0.014400251 -11.881429 0 1344600 -11.881429 -11.881429 0.0012472911 0.0025634827 0.00085404725 0.00032434346 -11.881429 0 1344700 -11.881429 -11.881429 5.8151542e-05 0.00012383285 1.9984276e-05 3.0637501e-05 -11.881429 0 1344744 -11.881429 -11.881429 1.8916365e-05 1.1230296e-05 2.0850355e-05 2.4668443e-05 -11.881429 0 Loop time of 2.32308 on 1 procs for 758 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 = -11.8803920844 -11.8814286877 -11.8814286877 Force two-norm initial, final = 0.131911 1.62691e-08 Force max component initial, final = 0.123347 1.1105e-08 Final line search alpha, max atom move = 1 1.1105e-08 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9263 | 1.9263 | 1.9263 | 0.0 | 82.92 Neigh | 0.067749 | 0.067749 | 0.067749 | 0.0 | 2.92 Comm | 0.098725 | 0.098725 | 0.098725 | 0.0 | 4.25 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.03 Other | | 0.2294 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 16 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 : 1344744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344744 -11.889835 -11.889835 -97.340117 -9.1714189 5.7886528 -288.63758 -11.889835 0 1344800 -11.890982 -11.890982 3.5472429 3.9809992 0.98420131 5.6765282 -11.890982 0 1344900 -11.891013 -11.891013 -0.27520196 0.95816247 -1.0375256 -0.74624273 -11.891013 0 1345000 -11.891014 -11.891014 0.25951826 0.41143603 0.091456579 0.27566217 -11.891014 0 1345100 -11.891014 -11.891014 0.020477509 0.033409668 0.028574762 -0.00055190406 -11.891014 0 1345200 -11.891014 -11.891014 0.021755105 0.030180891 0.021600931 0.013483493 -11.891014 0 1345300 -11.891014 -11.891014 0.0051954855 0.0037967964 -0.00028980877 0.012079469 -11.891014 0 1345400 -11.891014 -11.891014 2.8213589e-06 -0.00044140555 -0.00038515469 0.00083502432 -11.891014 0 1345500 -11.891014 -11.891014 0.0001792332 0.00014380627 0.00013737647 0.00025651686 -11.891014 0 1345600 -11.891014 -11.891014 1.0719651e-05 9.6892457e-06 9.4231081e-06 1.3046599e-05 -11.891014 0 1345700 -11.891014 -11.891014 2.4771474e-06 2.264369e-06 2.2120926e-06 2.9549805e-06 -11.891014 0 1345800 -11.891014 -11.891014 1.3480119e-07 -3.6767903e-08 2.0005613e-07 2.4111534e-07 -11.891014 0 1345815 -11.891014 -11.891014 4.6721227e-10 6.1178593e-09 -9.031661e-09 4.3154384e-09 -11.891014 0 Loop time of 3.288 on 1 procs for 1071 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8898350575 -11.8910138499 -11.8910138499 Force two-norm initial, final = 0.139239 1.05795e-11 Force max component initial, final = 0.129852 4.06082e-12 Final line search alpha, max atom move = 0.5 2.03041e-12 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6871 | 2.6871 | 2.6871 | 0.0 | 81.72 Neigh | 0.043394 | 0.043394 | 0.043394 | 0.0 | 1.32 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 5.14 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.04 Other | | 0.3871 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 14 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 : 1345815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345815 -11.899774 -11.899774 -100.67644 -19.885658 10.574973 -292.71864 -11.899774 0 1345900 -11.900998 -11.900998 -6.5326154 4.6123394 -8.1661018 -16.044084 -11.900998 0 1346000 -11.901002 -11.901002 -0.27817633 -0.61885141 0.20152694 -0.41720452 -11.901002 0 1346100 -11.901003 -11.901003 0.1469218 0.33366133 -0.29068757 0.39779166 -11.901003 0 1346200 -11.901003 -11.901003 0.0037674078 0.0031657072 0.0057038549 0.0024326614 -11.901003 0 1346300 -11.901003 -11.901003 0.0008757554 0.00024738084 0.0010042236 0.0013756617 -11.901003 0 1346400 -11.901003 -11.901003 1.2782964e-05 6.4151088e-07 3.4262741e-06 3.4281108e-05 -11.901003 0 1346417 -11.901003 -11.901003 5.3560199e-06 5.9902645e-06 9.7080807e-06 3.6971445e-07 -11.901003 0 Loop time of 1.18811 on 1 procs for 602 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 = -11.8997743096 -11.9010025443 -11.9010025443 Force two-norm initial, final = 0.141613 6.45459e-09 Force max component initial, final = 0.131605 4.36211e-09 Final line search alpha, max atom move = 1 4.36211e-09 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 84.63 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 1.14 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 3.36 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.1284 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1346417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346417 -11.909542 -11.909542 -96.099513 -33.51248 19.482391 -274.26845 -11.909542 0 1346500 -11.910647 -11.910647 2.1571863 7.6758963 0.91236774 -2.1167051 -11.910647 0 1346600 -11.91065 -11.91065 0.070926054 -0.5012227 0.14477441 0.56922645 -11.91065 0 1346700 -11.91065 -11.91065 -0.12263382 0.58920837 -0.65900571 -0.29810413 -11.91065 0 1346800 -11.91065 -11.91065 0.0027088181 0.0080300035 0.0048051236 -0.0047086728 -11.91065 0 1346900 -11.91065 -11.91065 -0.00027386318 -0.00022224872 -0.00024950526 -0.00034983556 -11.91065 0 1347000 -11.91065 -11.91065 0.00014789234 0.00018331896 0.00019346958 6.688847e-05 -11.91065 0 1347100 -11.91065 -11.91065 -1.4683003e-05 -1.5947407e-05 -2.7899284e-05 -2.0231812e-07 -11.91065 0 1347130 -11.91065 -11.91065 -4.4894666e-09 -2.8867026e-07 -4.636364e-07 7.3883826e-07 -11.91065 0 Loop time of 2.23702 on 1 procs for 713 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9095424516 -11.9106501688 -11.9106501688 Force two-norm initial, final = 0.133844 1.65671e-09 Force max component initial, final = 0.123233 3.32009e-10 Final line search alpha, max atom move = 0.5 1.66005e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8974 | 1.8974 | 1.8974 | 0.0 | 84.82 Neigh | 0.046537 | 0.046537 | 0.046537 | 0.0 | 2.08 Comm | 0.070074 | 0.070074 | 0.070074 | 0.0 | 3.13 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.03 Other | | 0.2221 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 20 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 : 1347130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347130 -11.91812 -11.91812 -83.17046 -49.010885 31.84813 -232.34863 -11.91812 0 1347200 -11.918895 -11.918895 -1.2243348 -17.18152 6.466137 7.042379 -11.918895 0 1347300 -11.918917 -11.918917 -0.63146663 -2.8404794 0.86967629 0.076403214 -11.918917 0 1347400 -11.918918 -11.918918 -0.22625274 0.61228682 -1.2035737 -0.087471394 -11.918918 0 1347500 -11.918918 -11.918918 -0.0088632246 -0.20691143 0.063714052 0.11660771 -11.918918 0 1347600 -11.918918 -11.918918 -0.0039205861 -0.025319903 0.0032435949 0.01031455 -11.918918 0 1347700 -11.918918 -11.918918 0.0041674596 4.6835443e-05 0.019750866 -0.0072953233 -11.918918 0 1347800 -11.918918 -11.918918 0.0068241579 0.014016379 0.0050950773 0.0013610171 -11.918918 0 1347900 -11.918918 -11.918918 -0.00052404836 -0.0045739659 0.0027836846 0.00021813622 -11.918918 0 1348000 -11.918918 -11.918918 -0.00012058522 0.0021064693 -0.0031174291 0.00064920411 -11.918918 0 1348100 -11.918918 -11.918918 -6.2122881e-05 -0.00018745333 0.00098781377 -0.00098672908 -11.918918 0 1348182 -11.918918 -11.918918 -7.8209734e-05 -0.00060277332 0.00031708111 5.1063001e-05 -11.918918 0 Loop time of 3.30132 on 1 procs for 1052 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9181201436 -11.9189177913 -11.9189177913 Force two-norm initial, final = 0.115648 3.59117e-07 Force max component initial, final = 0.104338 2.70552e-07 Final line search alpha, max atom move = 1 2.70552e-07 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7627 | 2.7627 | 2.7627 | 0.0 | 83.69 Neigh | 0.065714 | 0.065714 | 0.065714 | 0.0 | 1.99 Comm | 0.099692 | 0.099692 | 0.099692 | 0.0 | 3.02 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.03 Other | | 0.3718 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 Neighbor list builds = 22 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 : 1348182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348182 -11.924286 -11.924286 -62.172087 -65.721765 45.243177 -166.03767 -11.924286 0 1348200 -11.924621 -11.924621 1.565527 -16.272397 13.398028 7.5709501 -11.924621 0 1348300 -11.924679 -11.924679 0.95391074 1.7119806 0.707091 0.4426606 -11.924679 0 1348400 -11.924679 -11.924679 0.11510097 0.22231413 0.032212939 0.090775831 -11.924679 0 1348500 -11.924679 -11.924679 0.032354285 0.037916981 0.024540017 0.034605857 -11.924679 0 1348600 -11.924679 -11.924679 -0.016273004 -0.047556395 -0.019389791 0.018127174 -11.924679 0 1348680 -11.924679 -11.924679 -0.00030363781 -0.00055673195 -0.00044564801 9.1466528e-05 -11.924679 0 Loop time of 1.50624 on 1 procs for 498 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9242862472 -11.9246793338 -11.9246793338 Force two-norm initial, final = 0.0880053 3.2576e-07 Force max component initial, final = 0.074526 2.49837e-07 Final line search alpha, max atom move = 1 2.49837e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 79.69 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 2.03 Comm | 0.089138 | 0.089138 | 0.089138 | 0.0 | 5.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.03 Other | | 0.1856 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 9 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 : 1348680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348680 -11.927155 -11.927155 -27.393304 -70.978992 61.667144 -72.868062 -11.927155 0 1348700 -11.927226 -11.927226 5.2576763 9.1770497 -0.68288304 7.2788622 -11.927226 0 1348800 -11.927236 -11.927236 -1.2079891 0.079709062 -2.2230875 -1.4805889 -11.927236 0 1348900 -11.927236 -11.927236 0.30567944 0.47125606 0.47134323 -0.025560963 -11.927236 0 1349000 -11.927236 -11.927236 0.0090018258 -0.070760886 0.11085747 -0.013091107 -11.927236 0 1349100 -11.927236 -11.927236 -0.00060608471 0.010495871 -0.0049534328 -0.007360692 -11.927236 0 1349200 -11.927236 -11.927236 3.3575354e-05 0.00018841929 0.00022545352 -0.00031314675 -11.927236 0 1349300 -11.927236 -11.927236 3.3896587e-07 1.1167888e-07 8.0245287e-07 1.0276585e-07 -11.927236 0 1349317 -11.927236 -11.927236 -5.2553673e-07 -7.0072909e-07 -5.4107695e-07 -3.3480415e-07 -11.927236 0 Loop time of 2.02652 on 1 procs for 637 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9271547314 -11.9272364368 -11.9272364368 Force two-norm initial, final = 0.0550875 4.63593e-10 Force max component initial, final = 0.0326964 3.14447e-10 Final line search alpha, max atom move = 1 3.14447e-10 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 82.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090254 | 0.090254 | 0.090254 | 0.0 | 4.45 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.2621 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349317 -11.926695 -11.926695 5.7793955 -71.64347 72.666393 16.315264 -11.926695 0 1349400 -11.926707 -11.926707 0.56207113 1.1945649 -0.17843011 0.67007865 -11.926707 0 1349500 -11.926707 -11.926707 -0.067383868 -0.081896907 -0.092500957 -0.027753739 -11.926707 0 1349600 -11.926707 -11.926707 0.0076202816 -0.018230879 0.0094899655 0.031601758 -11.926707 0 1349700 -11.926707 -11.926707 -0.0064458166 -0.0066511101 -0.0067809879 -0.0059053517 -11.926707 0 1349800 -11.926707 -11.926707 0.00062378462 1.4791954e-06 -1.8635922e-05 0.0018885106 -11.926707 0 1349885 -11.926707 -11.926707 3.9611805e-05 0.00028087302 0.00022347806 -0.00038551566 -11.926707 0 Loop time of 1.67886 on 1 procs for 568 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9266952235 -11.9267072379 -11.9267072379 Force two-norm initial, final = 0.0464648 3.94259e-07 Force max component initial, final = 0.0326016 1.72958e-07 Final line search alpha, max atom move = 1 1.72958e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065348 | 0.065348 | 0.065348 | 0.0 | 3.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.04 Other | | 0.2385 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349885 -11.928276 -11.928276 -17.120313 -3.0609568 -2.2007548 -46.099228 -11.928276 0 1349900 -11.928302 -11.928302 16.000658 7.8003254 24.629018 15.57263 -11.928302 0 1350000 -11.928305 -11.928305 0.0081260872 0.0066015561 -0.0062500566 0.024026762 -11.928305 0 1350100 -11.928305 -11.928305 0.0023507334 0.01188747 -9.6337828e-05 -0.004738932 -11.928305 0 1350125 -11.928305 -11.928305 -0.00034242953 0.00082993932 -0.0023421039 0.000484876 -11.928305 0 Loop time of 0.827229 on 1 procs for 240 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.928275627 -11.9283054377 -11.9283054377 Force two-norm initial, final = 0.0224818 1.68201e-06 Force max component initial, final = 0.0206828 1.0507e-06 Final line search alpha, max atom move = 1 1.0507e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69532 | 0.69532 | 0.69532 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 4.81 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.03 Other | | 0.09174 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350125 -11.925734 -11.925734 28.168197 -69.095715 78.89843 74.701875 -11.925734 0 1350200 -11.925815 -11.925815 -0.32005441 -0.50401191 -0.07336253 -0.38278879 -11.925815 0 1350300 -11.925816 -11.925816 -0.31990603 -0.3940792 0.089051896 -0.65469078 -11.925816 0 1350400 -11.925816 -11.925816 -0.13901745 -0.20411542 -0.33891565 0.12597872 -11.925816 0 1350500 -11.925816 -11.925816 -0.0084654954 0.02179934 0.068312928 -0.11550875 -11.925816 0 1350600 -11.925816 -11.925816 -0.017843602 -0.016689473 -0.030453233 -0.0063881012 -11.925816 0 1350700 -11.925816 -11.925816 -0.0040264742 -0.019983064 0.0038445078 0.0040591339 -11.925816 0 1350800 -11.925816 -11.925816 -0.00096776463 -0.0051230991 0.0059843688 -0.0037645636 -11.925816 0 1350900 -11.925816 -11.925816 9.6035333e-05 9.4022128e-05 -3.4384114e-05 0.00022846798 -11.925816 0 1351000 -11.925816 -11.925816 -1.964186e-06 -9.4618138e-06 -1.2415223e-06 4.8107781e-06 -11.925816 0 1351100 -11.925816 -11.925816 -6.0696118e-08 -1.0072269e-08 -7.9946202e-08 -9.2069883e-08 -11.925816 0 1351183 -11.925816 -11.925816 -5.8104488e-10 -9.2548481e-10 -3.1125181e-10 -5.0639802e-10 -11.925816 0 Loop time of 2.9494 on 1 procs for 1058 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9257343823 -11.9258158148 -11.9258158148 Force two-norm initial, final = 0.0594502 5.14122e-13 Force max component initial, final = 0.0353956 4.15357e-13 Final line search alpha, max atom move = 1 4.15357e-13 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4527 | 2.4527 | 2.4527 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 4.91 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.04 Other | | 0.3505 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1351183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351183 -11.921876 -11.921876 45.654393 -56.344516 76.293254 117.01444 -11.921876 0 1351200 -11.922034 -11.922034 -0.28339637 -1.612585 3.2668161 -2.5044202 -11.922034 0 1351300 -11.922052 -11.922052 -2.595623 -2.3251082 -1.8232251 -3.6385357 -11.922052 0 1351400 -11.922054 -11.922054 -0.85645012 -1.2491478 -0.5673807 -0.75282185 -11.922054 0 1351500 -11.922054 -11.922054 -0.20851622 -0.27154985 -0.42125479 0.06725598 -11.922054 0 1351600 -11.922054 -11.922054 0.037297268 0.020688018 0.035068378 0.056135408 -11.922054 0 1351700 -11.922054 -11.922054 7.6462748e-05 0.00010113342 3.7850219e-05 9.0404601e-05 -11.922054 0 1351800 -11.922054 -11.922054 2.3499415e-07 -1.8492209e-06 1.8153373e-06 7.3886603e-07 -11.922054 0 1351850 -11.922054 -11.922054 4.9580068e-09 -1.3071562e-08 1.1293235e-08 1.6652348e-08 -11.922054 0 Loop time of 2.01729 on 1 procs for 667 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 = -11.9218762441 -11.9220538483 -11.9220538483 Force two-norm initial, final = 0.0709501 2.74884e-11 Force max component initial, final = 0.052502 7.4712e-12 Final line search alpha, max atom move = 1 7.4712e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6885 | 1.6885 | 1.6885 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 5.13 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.2244 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1351850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351850 -11.917748 -11.917748 49.757595 -47.971666 67.76781 129.47664 -11.917748 0 1351900 -11.917953 -11.917953 -4.744309 -6.8716627 -0.21871487 -7.1425493 -11.917953 0 1352000 -11.917959 -11.917959 -0.030958735 0.46124149 -0.67771058 0.12359289 -11.917959 0 1352100 -11.91796 -11.91796 -0.62917439 -0.71331336 -0.61647867 -0.55773114 -11.91796 0 1352200 -11.91796 -11.91796 0.0053000617 -0.15772239 0.16762407 0.0059985059 -11.91796 0 1352300 -11.91796 -11.91796 0.021596836 0.020880689 0.024065189 0.01984463 -11.91796 0 1352400 -11.91796 -11.91796 -0.00052288002 8.1177545e-05 -6.9709321e-05 -0.0015801083 -11.91796 0 1352500 -11.91796 -11.91796 -3.4297716e-05 -0.00016063298 5.3091526e-05 4.6483082e-06 -11.91796 0 1352600 -11.91796 -11.91796 -1.018455e-06 6.7000524e-06 -9.3011412e-06 -4.5427635e-07 -11.91796 0 1352700 -11.91796 -11.91796 1.5308511e-07 -3.0656109e-06 1.4466404e-06 2.0782258e-06 -11.91796 0 1352800 -11.91796 -11.91796 1.3441292e-07 2.8998796e-08 4.6804834e-07 -9.3808391e-08 -11.91796 0 1352900 -11.91796 -11.91796 -8.4273075e-08 8.3656629e-08 -2.6735756e-07 -6.9118291e-08 -11.91796 0 1352993 -11.91796 -11.91796 1.6401539e-10 -2.5048976e-10 2.2879692e-10 5.1373899e-10 -11.91796 0 Loop time of 3.46095 on 1 procs for 1143 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9177484513 -11.9179596524 -11.9179596524 Force two-norm initial, final = 0.0729791 1.35166e-12 Force max component initial, final = 0.0581058 3.24307e-13 Final line search alpha, max atom move = 0.5 1.62153e-13 Iterations, force evaluations = 1143 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9209 | 2.9209 | 2.9209 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 4.86 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.04 Other | | 0.3703 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1352993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352993 -11.913993 -11.913993 45.376548 -37.995036 54.99507 119.12961 -11.913993 0 1353000 -11.914119 -11.914119 -8.7466713 -6.0480771 -16.445376 -3.7465606 -11.914119 0 1353100 -11.914171 -11.914171 0.069140777 0.18329412 -0.055211357 0.079339571 -11.914171 0 1353200 -11.914172 -11.914172 0.060828735 0.030571847 0.071077294 0.080837065 -11.914172 0 1353300 -11.914172 -11.914172 0.00055481709 -0.0012909357 0.0013988828 0.0015565042 -11.914172 0 1353339 -11.914172 -11.914172 -0.0016473028 -0.0011329521 -0.002041169 -0.0017677873 -11.914172 0 Loop time of 1.11346 on 1 procs for 346 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9139933884 -11.9141715936 -11.9141715936 Force two-norm initial, final = 0.0651193 1.41426e-06 Force max component initial, final = 0.053475 9.16374e-07 Final line search alpha, max atom move = 1 9.16374e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9759 | 0.9759 | 0.9759 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033648 | 0.033648 | 0.033648 | 0.0 | 3.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.04 Other | | 0.1034 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353339 -11.910942 -11.910942 37.135761 -27.72889 41.745215 97.39096 -11.910942 0 1353400 -11.911059 -11.911059 -0.099039274 -1.2351491 -0.03822717 0.97625841 -11.911059 0 1353500 -11.911062 -11.911062 0.059972389 0.054635846 0.053334769 0.071946553 -11.911062 0 1353600 -11.911062 -11.911062 0.0032296876 0.0053056661 0.0025527281 0.0018306685 -11.911062 0 1353700 -11.911062 -11.911062 3.1492888e-09 -2.9332377e-08 -2.0329042e-07 2.4207066e-07 -11.911062 0 1353800 -11.911062 -11.911062 2.3128912e-07 -1.2190465e-06 -5.9765526e-07 2.5105691e-06 -11.911062 0 1353812 -11.911062 -11.911062 1.4707863e-06 7.3018975e-07 1.9599099e-06 1.7222592e-06 -11.911062 0 Loop time of 1.45683 on 1 procs for 473 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 = -11.9109422611 -11.9110619219 -11.9110619219 Force two-norm initial, final = 0.0523303 1.25764e-09 Force max component initial, final = 0.0437263 8.80075e-10 Final line search alpha, max atom move = 1 8.80075e-10 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 1.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.04 Other | | 0.1563 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1353812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353812 -11.908793 -11.908793 26.650413 -18.506108 28.489867 69.967479 -11.908793 0 1353900 -11.908854 -11.908854 0.091509013 0.06777396 0.09487677 0.11187631 -11.908854 0 1354000 -11.908854 -11.908854 0.019136757 -0.024818501 0.21802633 -0.13579756 -11.908854 0 1354100 -11.908854 -11.908854 -0.00045419912 -0.00029878389 -0.002778833 0.0017150196 -11.908854 0 1354200 -11.908854 -11.908854 0.00018695039 -0.00017581473 -0.00015081537 0.00088748126 -11.908854 0 1354243 -11.908854 -11.908854 -7.9849278e-07 -1.6341916e-05 -2.8676138e-06 1.6814051e-05 -11.908854 0 Loop time of 1.28928 on 1 procs for 431 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9087931376 -11.9088541771 -11.9088541771 Force two-norm initial, final = 0.0371463 1.99913e-08 Force max component initial, final = 0.0314195 7.55033e-09 Final line search alpha, max atom move = 1 7.55033e-09 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 1.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.04 Other | | 0.1542 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1354243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354243 -11.907645 -11.907645 14.031413 -9.475532 14.342014 37.227757 -11.907645 0 1354300 -11.907663 -11.907663 -0.32178218 -0.44712902 -0.35760675 -0.16061077 -11.907663 0 1354400 -11.907663 -11.907663 -0.0062457836 0.019580905 -0.042810656 0.0044923998 -11.907663 0 1354500 -11.907663 -11.907663 -2.1426026e-05 -8.3647754e-05 6.9542912e-06 1.2415386e-05 -11.907663 0 1354598 -11.907663 -11.907663 2.3561903e-09 -2.6960278e-08 4.8670431e-08 -1.4641582e-08 -11.907663 0 Loop time of 1.09251 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9076451834 -11.9076630475 -11.9076630475 Force two-norm initial, final = 0.0196376 5.9722e-10 Force max component initial, final = 0.0167196 1.14733e-10 Final line search alpha, max atom move = 0.5 5.73664e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9221 | 0.9221 | 0.9221 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 4.25 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.03 Other | | 0.1236 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354598 -11.90753 -11.90753 1.2831959 -1.9738983 1.5638967 4.2595894 -11.90753 0 1354600 -11.90753 -11.90753 0.85992036 2.0059149 0.85056833 -0.27672213 -11.90753 0 1354700 -11.90753 -11.90753 6.6774032e-05 -0.00053930039 0.0025279221 -0.0017882996 -11.90753 0 1354729 -11.90753 -11.90753 5.938823e-05 0.0001218607 -0.00010003742 0.00015634141 -11.90753 0 Loop time of 0.410755 on 1 procs for 131 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9075296282 -11.9075298964 -11.9075298964 Force two-norm initial, final = 0.00237984 3.0812e-07 Force max component initial, final = 0.00191319 7.02204e-08 Final line search alpha, max atom move = 0.5 3.51102e-08 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35169 | 0.35169 | 0.35169 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077834 | 0.0077834 | 0.0077834 | 0.0 | 1.89 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Other | | 0.05109 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1354729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354729 -11.908447 -11.908447 -10.383138 7.0183381 -10.534197 -27.633554 -11.908447 0 1354800 -11.908457 -11.908457 0.13252803 -0.44640269 -0.051571041 0.89555781 -11.908457 0 1354900 -11.908457 -11.908457 0.0001878109 -3.1003458e-05 1.3461409e-05 0.00058097476 -11.908457 0 1355000 -11.908457 -11.908457 3.0903279e-06 -1.1043144e-05 1.2721588e-05 7.5925393e-06 -11.908457 0 1355100 -11.908457 -11.908457 5.8279736e-08 4.9228839e-08 6.4203007e-08 6.1407363e-08 -11.908457 0 1355110 -11.908457 -11.908457 6.6580268e-09 6.0054856e-08 4.965533e-08 -8.9736106e-08 -11.908457 0 Loop time of 1.14875 on 1 procs for 381 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 = -11.9084469826 -11.9084569324 -11.9084569324 Force two-norm initial, final = 0.0145322 6.11006e-11 Force max component initial, final = 0.0124117 4.03055e-11 Final line search alpha, max atom move = 1 4.03055e-11 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92566 | 0.92566 | 0.92566 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062377 | 0.062377 | 0.062377 | 0.0 | 5.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Other | | 0.1602 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1355110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355110 -11.91037 -11.91037 -22.6409 14.896923 -23.22606 -59.593562 -11.91037 0 1355200 -11.910415 -11.910415 -2.4104382 -0.72492819 -3.476601 -3.0297854 -11.910415 0 1355300 -11.910416 -11.910416 -0.17718074 -0.76772111 0.46472612 -0.22854722 -11.910416 0 1355400 -11.910416 -11.910416 0.00072419881 0.070579152 -0.11890538 0.050498827 -11.910416 0 1355500 -11.910416 -11.910416 0.055189576 0.039796565 0.083601363 0.042170801 -11.910416 0 1355600 -11.910416 -11.910416 -0.006010888 -0.0045317455 -0.0074907926 -0.0060101258 -11.910416 0 1355700 -11.910416 -11.910416 0.00070084112 0.00068171376 0.0012032536 0.00021755596 -11.910416 0 1355800 -11.910416 -11.910416 -3.9753818e-06 -1.6750909e-05 -6.6417558e-06 1.1466519e-05 -11.910416 0 1355816 -11.910416 -11.910416 -9.3979039e-09 2.8899876e-08 -6.1816298e-07 5.6106939e-07 -11.910416 0 Loop time of 2.16587 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9103704577 -11.9104160008 -11.9104160008 Force two-norm initial, final = 0.0313136 2.42401e-09 Force max component initial, final = 0.0267651 4.39908e-10 Final line search alpha, max atom move = 0.5 2.19954e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.856 | 1.856 | 1.856 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 4.74 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.04 Other | | 0.2064 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1355816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355816 -11.913226 -11.913226 -31.453449 24.444406 -34.473047 -84.331708 -11.913226 0 1355900 -11.913321 -11.913321 0.88106302 2.2472064 -3.7666016 4.1625843 -11.913321 0 1356000 -11.913323 -11.913323 -0.053014605 -0.80425338 0.60812787 0.037081687 -11.913323 0 1356100 -11.913324 -11.913324 0.063955561 0.16598405 0.16779388 -0.14191125 -11.913324 0 1356200 -11.913324 -11.913324 -0.0062838248 -0.042536126 0.039196619 -0.015511967 -11.913324 0 1356300 -11.913324 -11.913324 0.022937949 0.041981525 0.027700123 -0.00086780231 -11.913324 0 1356400 -11.913324 -11.913324 0.0055729435 0.0047251429 0.0042853971 0.0077082906 -11.913324 0 1356500 -11.913324 -11.913324 0.0002601343 0.0010670242 -0.00074184037 0.00045521904 -11.913324 0 1356516 -11.913324 -11.913324 0.00048052079 0.001137079 -0.00011344354 0.00041792688 -11.913324 0 Loop time of 2.21377 on 1 procs for 700 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 = -11.9132264451 -11.9133235537 -11.9133235537 Force two-norm initial, final = 0.0450678 5.51108e-07 Force max component initial, final = 0.0378713 5.10516e-07 Final line search alpha, max atom move = 1 5.10516e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069678 | 0.069678 | 0.069678 | 0.0 | 3.15 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.2402 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356516 -11.916835 -11.916835 -39.668663 32.179295 -46.01011 -105.17517 -11.916835 0 1356600 -11.916989 -11.916989 0.57082832 0.78614689 0.34440583 0.58193225 -11.916989 0 1356700 -11.916989 -11.916989 0.29268818 -0.016880444 0.40759226 0.48735273 -11.916989 0 1356800 -11.916989 -11.916989 -0.010798312 -0.015229664 -0.0070818991 -0.010083374 -11.916989 0 1356871 -11.916989 -11.916989 -6.3726176e-06 9.830474e-07 -4.2083754e-05 2.1982854e-05 -11.916989 0 Loop time of 1.13794 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9168352501 -11.9169891184 -11.9169891184 Force two-norm initial, final = 0.0568889 4.78143e-07 Force max component initial, final = 0.0472238 8.38788e-08 Final line search alpha, max atom move = 0.5 4.19394e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92022 | 0.92022 | 0.92022 | 0.0 | 80.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053136 | 0.053136 | 0.053136 | 0.0 | 4.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.04 Other | | 0.1641 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356871 -11.920889 -11.920889 -44.621053 41.1292 -56.949225 -118.04313 -11.920889 0 1356900 -11.921066 -11.921066 -0.54903253 8.4601977 -11.724273 1.6169774 -11.921066 0 1357000 -11.921083 -11.921083 0.19661724 -0.31614756 0.52334326 0.38265603 -11.921083 0 1357100 -11.921084 -11.921084 0.053147655 0.79626961 -0.70186904 0.065042396 -11.921084 0 1357200 -11.921084 -11.921084 0.068730848 -0.025626941 0.056459062 0.17536042 -11.921084 0 1357300 -11.921084 -11.921084 -0.0069574035 -0.019411476 -0.0084881268 0.0070273922 -11.921084 0 1357400 -11.921084 -11.921084 -0.0017924266 -0.0040059394 -0.001685027 0.00031368651 -11.921084 0 1357500 -11.921084 -11.921084 -0.00092211212 -0.0012456659 -0.00038625417 -0.0011344163 -11.921084 0 1357600 -11.921084 -11.921084 0.00041365899 0.002624337 -0.0035313637 0.0021480037 -11.921084 0 1357700 -11.921084 -11.921084 5.5105976e-05 9.0286554e-05 1.1959041e-05 6.3072332e-05 -11.921084 0 1357772 -11.921084 -11.921084 4.5291388e-07 -1.8660441e-06 -1.2290742e-06 4.45386e-06 -11.921084 0 Loop time of 2.73993 on 1 procs for 901 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 = -11.9208894137 -11.9210836632 -11.9210836632 Force two-norm initial, final = 0.0652708 2.24379e-09 Force max component initial, final = 0.0529907 1.99949e-09 Final line search alpha, max atom move = 1 1.99949e-09 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3491 | 2.3491 | 2.3491 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 4.55 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.03 Other | | 0.2649 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1357772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357772 -11.924869 -11.924869 -42.283306 51.259662 -66.541993 -111.56759 -11.924869 0 1357800 -11.925036 -11.925036 -8.5025818 -7.7374388 -5.3732189 -12.397088 -11.925036 0 1357900 -11.925049 -11.925049 -0.41668863 0.097798702 -0.32211987 -1.0257447 -11.925049 0 1358000 -11.925049 -11.925049 -0.0016780139 -0.0033853315 -0.0010091343 -0.00063957589 -11.925049 0 1358044 -11.925049 -11.925049 -0.0015019628 -0.0041660631 -0.00021318553 -0.00012663982 -11.925049 0 Loop time of 0.850955 on 1 procs for 272 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 = -11.9248687882 -11.9250493957 -11.9250493957 Force two-norm initial, final = 0.0660049 2.29239e-06 Force max component initial, final = 0.0500722 1.86898e-06 Final line search alpha, max atom move = 1 1.86898e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71555 | 0.71555 | 0.71555 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 3.37 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.03 Other | | 0.1063 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358044 -11.927924 -11.927924 -31.87102 61.728823 -73.212372 -84.129511 -11.927924 0 1358100 -11.92803 -11.92803 -1.0020908 -4.4788778 2.0714352 -0.59882964 -11.92803 0 1358200 -11.928032 -11.928032 -0.010476732 0.0042145132 -0.012679771 -0.022964938 -11.928032 0 1358300 -11.928032 -11.928032 -0.00015757086 -0.00030908637 -0.0002208994 5.7273191e-05 -11.928032 0 1358316 -11.928032 -11.928032 -9.9757943e-05 -0.00017294959 -4.7184314e-05 -7.9139925e-05 -11.928032 0 Loop time of 0.846789 on 1 procs for 272 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 = -11.9279244255 -11.9280315546 -11.9280315546 Force two-norm initial, final = 0.0593165 1.24587e-07 Force max component initial, final = 0.0377499 7.75726e-08 Final line search alpha, max atom move = 1 7.75726e-08 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76413 | 0.76413 | 0.76413 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 1.89 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.04 Other | | 0.06631 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1358316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358316 -11.928949 -11.928949 -9.997935 71.80857 -74.985067 -26.817308 -11.928949 0 1358400 -11.928968 -11.928968 -0.0021997681 -0.010308556 0.0088157147 -0.0051064634 -11.928968 0 1358500 -11.928968 -11.928968 -0.061734989 -0.066089526 -0.020712932 -0.098402509 -11.928968 0 1358600 -11.928968 -11.928968 -0.0010545026 0.0050660993 -0.018559407 0.0103298 -11.928968 0 1358674 -11.928968 -11.928968 0.00024370733 -0.0011649561 0.0025620274 -0.00066594927 -11.928968 0 Loop time of 1.11586 on 1 procs for 358 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 = -11.9289491709 -11.9289680893 -11.9289680893 Force two-norm initial, final = 0.0483711 1.37033e-06 Force max component initial, final = 0.0336415 1.14968e-06 Final line search alpha, max atom move = 1 1.14968e-06 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98636 | 0.98636 | 0.98636 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 4.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.04 Other | | 0.07536 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358674 -11.926868 -11.926868 22.888687 77.762448 -70.36527 61.268883 -11.926868 0 1358700 -11.926922 -11.926922 3.5240289 4.335892 4.2102826 2.0259122 -11.926922 0 1358800 -11.926926 -11.926926 -0.2720203 -1.3970257 0.62616827 -0.04520344 -11.926926 0 1358900 -11.926926 -11.926926 -0.060700234 -0.3814619 0.04866059 0.15070061 -11.926926 0 1359000 -11.926926 -11.926926 0.063484495 0.060010319 0.017367601 0.11307556 -11.926926 0 1359100 -11.926926 -11.926926 -0.0053585001 -0.0024856698 -0.0061977682 -0.0073920623 -11.926926 0 1359200 -11.926926 -11.926926 -9.5581917e-06 -1.725248e-06 -2.4283554e-05 -2.6657732e-06 -11.926926 0 1359300 -11.926926 -11.926926 -1.5528364e-07 -7.9040938e-07 6.7424723e-07 -3.4968877e-07 -11.926926 0 1359400 -11.926926 -11.926926 2.0145835e-08 2.4881217e-08 1.6371428e-08 1.9184861e-08 -11.926926 0 1359500 -11.926926 -11.926926 -1.5235571e-09 -1.9189088e-09 -1.5004461e-09 -1.1513163e-09 -11.926926 0 1359516 -11.926926 -11.926926 -1.8002947e-10 -2.9664325e-10 -1.9342599e-10 -5.0019168e-11 -11.926926 0 Loop time of 2.65657 on 1 procs for 842 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9268675538 -11.9269256627 -11.9269256627 Force two-norm initial, final = 0.0556945 2.33642e-13 Force max component initial, final = 0.0348859 1.33063e-13 Final line search alpha, max atom move = 1 1.33063e-13 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3128 | 2.3128 | 2.3128 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099069 | 0.099069 | 0.099069 | 0.0 | 3.73 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.03 Other | | 0.2436 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1359516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359516 -11.921245 -11.921245 61.936046 77.060517 -59.134489 167.88211 -11.921245 0 1359600 -11.921602 -11.921602 1.2101033 11.038294 -3.9314862 -3.4764979 -11.921602 0 1359700 -11.921603 -11.921603 0.026851193 0.29781283 -0.088834077 -0.12842517 -11.921603 0 1359800 -11.921603 -11.921603 0.0023904936 0.008696571 0.0054750166 -0.0070001068 -11.921603 0 1359900 -11.921603 -11.921603 -0.00050407917 -0.00010656504 -0.00068325824 -0.00072241422 -11.921603 0 1360000 -11.921603 -11.921603 6.1169269e-05 3.0918553e-05 0.00011349509 3.9094161e-05 -11.921603 0 1360100 -11.921603 -11.921603 -2.2728927e-05 -5.2494963e-05 -8.9360888e-06 -6.7557298e-06 -11.921603 0 1360200 -11.921603 -11.921603 2.2117827e-05 2.727011e-05 -1.8235048e-05 5.731842e-05 -11.921603 0 1360300 -11.921603 -11.921603 -4.5613171e-07 -4.234349e-07 -3.8602177e-07 -5.5893846e-07 -11.921603 0 1360367 -11.921603 -11.921603 6.5173402e-09 -2.2563614e-08 1.8833528e-09 4.0232282e-08 -11.921603 0 Loop time of 2.61569 on 1 procs for 851 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 = -11.9212451399 -11.9216032361 -11.9216032361 Force two-norm initial, final = 0.0925395 2.08718e-11 Force max component initial, final = 0.0753232 1.80493e-11 Final line search alpha, max atom move = 1 1.80493e-11 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2545 | 2.2545 | 2.2545 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14242 | 0.14242 | 0.14242 | 0.0 | 5.44 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2177 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1360367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360367 -11.912714 -11.912714 97.017018 67.223871 -44.461435 268.28862 -11.912714 0 1360400 -11.913526 -11.913526 -13.952921 -36.724799 19.959829 -25.093792 -11.913526 0 1360500 -11.913562 -11.913562 0.24215693 0.10794822 0.65426591 -0.035743353 -11.913562 0 1360600 -11.913562 -11.913562 0.11000851 0.23787846 -0.16519407 0.25734114 -11.913562 0 1360700 -11.913562 -11.913562 0.0055637593 0.007114001 0.015889734 -0.0063124571 -11.913562 0 1360800 -11.913562 -11.913562 0.00025338255 -0.00031085836 0.0017017726 -0.00063076654 -11.913562 0 1360900 -11.913562 -11.913562 -4.8639216e-05 -3.4322319e-05 -9.2399868e-05 -1.9195462e-05 -11.913562 0 1360914 -11.913562 -11.913562 -2.6256923e-05 3.7534361e-05 -1.6686333e-05 -9.9618796e-05 -11.913562 0 Loop time of 1.71732 on 1 procs for 547 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 = -11.9127138251 -11.9135619181 -11.9135619181 Force two-norm initial, final = 0.135239 4.85207e-08 Force max component initial, final = 0.120406 4.47026e-08 Final line search alpha, max atom move = 1 4.47026e-08 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 85.74 Neigh | 0.0047071 | 0.0047071 | 0.0047071 | 0.0 | 0.27 Comm | 0.061104 | 0.061104 | 0.061104 | 0.0 | 3.56 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.1783 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 Neighbor list builds = 4 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 : 1360914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360914 -11.902625 -11.902625 120.74916 50.793091 -30.052259 341.50666 -11.902625 0 1361000 -11.903902 -11.903902 -4.4024945 -3.4528154 0.82301585 -10.577684 -11.903902 0 1361100 -11.903905 -11.903905 -0.36763095 -0.45553022 -0.012263177 -0.63509944 -11.903905 0 1361200 -11.903905 -11.903905 0.12329769 0.32664766 0.057700669 -0.014455256 -11.903905 0 1361300 -11.903905 -11.903905 0.0075837739 0.018627267 0.019563404 -0.015439349 -11.903905 0 1361400 -11.903905 -11.903905 7.2793825e-05 0.00021676853 0.00026015154 -0.0002585386 -11.903905 0 1361500 -11.903905 -11.903905 -1.0089089e-05 -3.3041547e-05 5.2393577e-05 -4.9619296e-05 -11.903905 0 1361600 -11.903905 -11.903905 -1.3911312e-07 -2.8572781e-07 -1.8014645e-07 4.8534883e-08 -11.903905 0 1361673 -11.903905 -11.903905 -1.8774795e-10 -2.6720641e-10 -9.214496e-11 -2.0389248e-10 -11.903905 0 Loop time of 2.39894 on 1 procs for 759 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 = -11.9026248389 -11.9039050317 -11.9039050317 Force two-norm initial, final = 0.167583 3.14177e-13 Force max component initial, final = 0.153333 1.20049e-13 Final line search alpha, max atom move = 1 1.20049e-13 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0338 | 2.0338 | 2.0338 | 0.0 | 84.78 Neigh | 0.034356 | 0.034356 | 0.034356 | 0.0 | 1.43 Comm | 0.091388 | 0.091388 | 0.091388 | 0.0 | 3.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.03 Other | | 0.2384 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 9 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 : 1361673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361673 -11.892251 -11.892251 130.06882 33.175739 -18.345457 375.37617 -11.892251 0 1361700 -11.893635 -11.893635 -24.181317 -92.914868 57.187873 -36.816957 -11.893635 0 1361800 -11.893736 -11.893736 0.23640574 -0.78058419 -1.7271361 3.2169375 -11.893736 0 1361900 -11.893737 -11.893737 -0.042885959 0.044665231 -0.067481414 -0.10584169 -11.893737 0 1362000 -11.893737 -11.893737 -0.0007871011 -0.010672339 0.0009203432 0.0073906921 -11.893737 0 1362029 -11.893737 -11.893737 6.8318744e-07 1.1735351e-05 -2.0667279e-06 -7.6190606e-06 -11.893737 0 Loop time of 1.13398 on 1 procs for 356 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8922510599 -11.893736784 -11.893736784 Force two-norm initial, final = 0.182376 1.71436e-07 Force max component initial, final = 0.168634 3.30087e-08 Final line search alpha, max atom move = 0.5 1.65043e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88673 | 0.88673 | 0.88673 | 0.0 | 78.20 Neigh | 0.037822 | 0.037822 | 0.037822 | 0.0 | 3.34 Comm | 0.062214 | 0.062214 | 0.062214 | 0.0 | 5.49 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.03 Other | | 0.1468 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 10 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 : 1362029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362029 -11.882417 -11.882417 125.80701 13.940055 -10.682999 374.16399 -11.882417 0 1362100 -11.883853 -11.883853 -2.5712117 21.258669 -2.3106375 -26.661666 -11.883853 0 1362200 -11.883869 -11.883869 1.5567594 0.18363979 2.4019785 2.0846599 -11.883869 0 1362300 -11.88387 -11.88387 -0.52206605 -0.073310156 0.018211052 -1.5110991 -11.88387 0 1362400 -11.88387 -11.88387 0.019124972 0.10338996 -0.19955651 0.15354146 -11.88387 0 1362500 -11.88387 -11.88387 -0.0004381183 -0.0070831868 -0.01143026 0.017199092 -11.88387 0 1362600 -11.88387 -11.88387 0.0024523569 0.0051849887 0.0022824973 -0.00011041548 -11.88387 0 1362623 -11.88387 -11.88387 -0.007424976 -0.0075336211 -0.013149224 -0.0015920829 -11.88387 0 Loop time of 1.88113 on 1 procs for 594 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 = -11.8824166009 -11.8838702343 -11.8838702343 Force two-norm initial, final = 0.181008 6.92351e-06 Force max component initial, final = 0.168196 5.91437e-06 Final line search alpha, max atom move = 1 5.91437e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 81.45 Neigh | 0.049921 | 0.049921 | 0.049921 | 0.0 | 2.65 Comm | 0.094741 | 0.094741 | 0.094741 | 0.0 | 5.04 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.03 Other | | 0.2036 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 14 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 : 1362623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362623 -11.873483 -11.873483 117.13147 1.4797248 -4.9710796 354.88578 -11.873483 0 1362700 -11.874761 -11.874761 -1.8992576 -3.8577392 -3.8616632 2.0216298 -11.874761 0 1362800 -11.874771 -11.874771 -1.1642919 -1.6444859 0.24001271 -2.0884027 -11.874771 0 1362900 -11.874771 -11.874771 0.033366865 0.11761259 -0.23260817 0.21509618 -11.874771 0 1363000 -11.874771 -11.874771 0.040675344 0.066059398 0.047798517 0.0081681161 -11.874771 0 1363100 -11.874771 -11.874771 0.0010902493 -0.0006721739 0.0003962704 0.0035466513 -11.874771 0 1363200 -11.874771 -11.874771 -3.9225821e-05 -2.9064306e-05 -3.7326316e-05 -5.1286842e-05 -11.874771 0 1363300 -11.874771 -11.874771 8.6983555e-07 2.1652185e-06 5.1495284e-06 -4.7052402e-06 -11.874771 0 1363329 -11.874771 -11.874771 8.1512178e-10 1.9471e-08 -2.3092392e-08 6.0667578e-09 -11.874771 0 Loop time of 2.23567 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8734832403 -11.8747707545 -11.8747707545 Force two-norm initial, final = 0.17124 2.21597e-10 Force max component initial, final = 0.159631 5.03692e-11 Final line search alpha, max atom move = 0.5 2.51846e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8473 | 1.8473 | 1.8473 | 0.0 | 82.63 Neigh | 0.0052502 | 0.0052502 | 0.0052502 | 0.0 | 0.23 Comm | 0.087322 | 0.087322 | 0.087322 | 0.0 | 3.91 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.2948 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 5 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 : 1363329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363329 -11.865604 -11.865604 106.45227 -3.4322405 -2.0480168 324.83708 -11.865604 0 1363400 -11.866643 -11.866643 -8.6195627 -11.047481 -14.533049 -0.27815887 -11.866643 0 1363500 -11.866672 -11.866672 0.16843634 0.072680185 0.35176047 0.080868354 -11.866672 0 1363600 -11.866672 -11.866672 0.030313633 0.016002307 0.029882589 0.045056003 -11.866672 0 1363688 -11.866672 -11.866672 0.00019630119 0.0009839265 0.0015353903 -0.0019304132 -11.866672 0 Loop time of 1.1581 on 1 procs for 359 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8656041954 -11.8666716362 -11.8666716362 Force two-norm initial, final = 0.156414 2.8799e-06 Force max component initial, final = 0.146205 8.68836e-07 Final line search alpha, max atom move = 1 8.68836e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96335 | 0.96335 | 0.96335 | 0.0 | 83.18 Neigh | 0.046904 | 0.046904 | 0.046904 | 0.0 | 4.05 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 3.33 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.04 Other | | 0.1088 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 13 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 : 1363688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363688 -11.85882 -11.85882 92.797269 -8.8702993 -0.72420614 287.98631 -11.85882 0 1363700 -11.859507 -11.859507 65.430826 9.195689 102.21782 84.878969 -11.859507 0 1363800 -11.859655 -11.859655 -0.8640744 -0.056554827 -1.8161184 -0.71955 -11.859655 0 1363900 -11.859655 -11.859655 0.089694133 -0.076700624 -0.52741627 0.8731993 -11.859655 0 1364000 -11.859655 -11.859655 0.11207187 0.22710283 0.057881433 0.051231352 -11.859655 0 1364100 -11.859655 -11.859655 -0.00037346502 0.0030408924 0.0032993807 -0.0074606681 -11.859655 0 1364200 -11.859655 -11.859655 -2.4208437e-05 7.1676067e-05 2.314919e-05 -0.00016745057 -11.859655 0 1364300 -11.859655 -11.859655 -3.7310414e-07 -9.6563932e-07 7.8046141e-07 -9.3413452e-07 -11.859655 0 1364400 -11.859655 -11.859655 -1.4195121e-09 -1.4386767e-08 1.673176e-08 -6.6035288e-09 -11.859655 0 1364405 -11.859655 -11.859655 -4.4354357e-10 -2.9869161e-09 -1.0712894e-09 2.7275749e-09 -11.859655 0 Loop time of 2.24371 on 1 procs for 717 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8588204583 -11.8596550092 -11.8596550092 Force two-norm initial, final = 0.138459 1.17844e-11 Force max component initial, final = 0.129695 2.50127e-12 Final line search alpha, max atom move = 0.5 1.25063e-12 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9392 | 1.9392 | 1.9392 | 0.0 | 86.43 Neigh | 0.0063763 | 0.0063763 | 0.0063763 | 0.0 | 0.28 Comm | 0.075133 | 0.075133 | 0.075133 | 0.0 | 3.35 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.222 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68258 ave 68258 max 68258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68258 Ave neighs/atom = 588.431 Neighbor list builds = 4 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 : 1364405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364405 -11.85309 -11.85309 77.7254 -12.459062 0.21188761 245.42338 -11.85309 0 1364500 -11.853706 -11.853706 0.28985647 0.18717577 0.37236663 0.31002702 -11.853706 0 1364600 -11.853707 -11.853707 -0.063997635 0.0048251676 -0.098135922 -0.098682151 -11.853707 0 1364700 -11.853707 -11.853707 -9.0712737e-05 -0.00054322424 0.00017771308 9.3372944e-05 -11.853707 0 1364787 -11.853707 -11.853707 -1.0154742e-06 -1.1405678e-06 -1.0064534e-06 -8.9940142e-07 -11.853707 0 Loop time of 1.25464 on 1 procs for 382 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8530900437 -11.8537065693 -11.8537065693 Force two-norm initial, final = 0.11804 2.10933e-09 Force max component initial, final = 0.110586 5.14196e-10 Final line search alpha, max atom move = 0.5 2.57098e-10 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 80.05 Neigh | 0.026462 | 0.026462 | 0.026462 | 0.0 | 2.11 Comm | 0.036717 | 0.036717 | 0.036717 | 0.0 | 2.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.03 Other | | 0.1867 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67986 ave 67986 max 67986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67986 Ave neighs/atom = 586.086 Neighbor list builds = 9 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 : 1364787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364787 -11.848345 -11.848345 64.228635 -13.032674 0.80138315 204.9172 -11.848345 0 1364800 -11.848712 -11.848712 13.81844 -14.904728 35.778894 20.581153 -11.848712 0 1364900 -11.848778 -11.848778 1.6555125 -0.53895399 2.3719946 3.1334968 -11.848778 0 1365000 -11.848779 -11.848779 0.17578173 0.0031050384 0.73589609 -0.21165594 -11.848779 0 1365100 -11.848779 -11.848779 -0.0022177065 0.1531703 -0.037055571 -0.12276784 -11.848779 0 1365200 -11.848779 -11.848779 -0.0092826347 -0.011918964 -0.0092519148 -0.0066770257 -11.848779 0 1365300 -11.848779 -11.848779 -0.0065169346 7.4134687e-05 -0.014358891 -0.0052660474 -11.848779 0 1365400 -11.848779 -11.848779 -0.00087962775 -0.0024987804 -9.5540938e-05 -4.4561921e-05 -11.848779 0 1365493 -11.848779 -11.848779 -1.4182364e-06 6.9708905e-05 -7.7966009e-05 4.0023951e-06 -11.848779 0 Loop time of 2.27816 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8483445429 -11.8487787472 -11.8487787472 Force two-norm initial, final = 0.0985326 1.47586e-07 Force max component initial, final = 0.0923768 3.55766e-08 Final line search alpha, max atom move = 0.5 1.77883e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085333 | 0.085333 | 0.085333 | 0.0 | 3.75 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2617 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68042 ave 68042 max 68042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68042 Ave neighs/atom = 586.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365493 -11.844536 -11.844536 50.309905 -13.909688 0.15355118 164.68585 -11.844536 0 1365500 -11.84473 -11.84473 27.69645 26.363093 17.796479 38.929778 -11.84473 0 1365600 -11.844821 -11.844821 0.12455944 0.1096774 0.48471567 -0.22071475 -11.844821 0 1365700 -11.844821 -11.844821 -0.017185431 -0.014226217 -0.021932164 -0.01539791 -11.844821 0 1365800 -11.844821 -11.844821 -0.0005366184 -0.00053365478 -0.00044748131 -0.0006287191 -11.844821 0 1365811 -11.844821 -11.844821 8.7568638e-05 0.00018544283 0.00035587499 -0.00027861191 -11.844821 0 Loop time of 0.941066 on 1 procs for 318 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 = -11.8445362066 -11.8448210855 -11.8448210855 Force two-norm initial, final = 0.0792611 3.0461e-07 Force max component initial, final = 0.0742701 1.60539e-07 Final line search alpha, max atom move = 1 1.60539e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83008 | 0.83008 | 0.83008 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 1.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Other | | 0.09234 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68098 Ave neighs/atom = 587.052 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 : 1365811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365811 -11.841607 -11.841607 39.276036 -9.9683634 0.60755084 127.18892 -11.841607 0 1365900 -11.841778 -11.841778 -0.4712542 -0.3188244 -2.249624 1.1546858 -11.841778 0 1366000 -11.841779 -11.841779 -0.26256926 -0.33511584 -0.58584698 0.13325505 -11.841779 0 1366100 -11.841779 -11.841779 -0.14499986 -0.099732112 -0.26114599 -0.074121484 -11.841779 0 1366200 -11.841779 -11.841779 0.0030091759 0.0047361301 0.0059910953 -0.0016996976 -11.841779 0 1366300 -11.841779 -11.841779 6.7321693e-05 0.00016812031 -7.9321828e-06 4.177695e-05 -11.841779 0 1366400 -11.841779 -11.841779 2.2275273e-06 9.4832444e-06 -2.0195551e-06 -7.8110725e-07 -11.841779 0 1366500 -11.841779 -11.841779 1.0188666e-08 8.7627418e-09 6.0053516e-08 -3.825026e-08 -11.841779 0 1366541 -11.841779 -11.841779 2.1229734e-09 -4.2592687e-10 4.0468521e-09 2.7479948e-09 -11.841779 0 Loop time of 2.22536 on 1 procs for 730 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8416070305 -11.8417787865 -11.8417787865 Force two-norm initial, final = 0.0611338 5.22648e-12 Force max component initial, final = 0.0573782 1.82606e-12 Final line search alpha, max atom move = 0.5 9.13031e-13 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8956 | 1.8956 | 1.8956 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090128 | 0.090128 | 0.090128 | 0.0 | 4.05 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2387 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366541 -11.839516 -11.839516 27.191164 -8.0508784 0.069835032 89.554536 -11.839516 0 1366600 -11.839604 -11.839604 -1.6929414 -1.1831438 -1.1719744 -2.7237059 -11.839604 0 1366700 -11.839604 -11.839604 -0.13858074 -0.11969495 -0.31873826 0.022691012 -11.839604 0 1366800 -11.839604 -11.839604 -0.076474338 -0.23109874 -0.04875052 0.050426249 -11.839604 0 1366900 -11.839604 -11.839604 0.0056436934 0.0090149094 0.019732598 -0.011816428 -11.839604 0 1367000 -11.839604 -11.839604 -0.0050655392 -0.008999691 -0.0027686404 -0.003428286 -11.839604 0 1367100 -11.839604 -11.839604 6.0465578e-06 8.948887e-06 5.1239581e-06 4.0668282e-06 -11.839604 0 1367200 -11.839604 -11.839604 -2.6886667e-07 -7.7149871e-07 5.1096701e-07 -5.460683e-07 -11.839604 0 1367253 -11.839604 -11.839604 1.0263955e-09 -6.8771092e-10 -1.2777118e-09 5.0446092e-09 -11.839604 0 Loop time of 2.17418 on 1 procs for 712 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8395163681 -11.8396040275 -11.8396040275 Force two-norm initial, final = 0.0431072 1.29295e-11 Force max component initial, final = 0.0404108 3.83111e-12 Final line search alpha, max atom move = 0.5 1.91555e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9224 | 1.9224 | 1.9224 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085016 | 0.085016 | 0.085016 | 0.0 | 3.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.03 Other | | 0.1658 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367253 -11.838241 -11.838241 16.277369 -5.735612 0.29384988 54.27387 -11.838241 0 1367300 -11.838273 -11.838273 0.076482183 0.30441245 0.28253567 -0.35750157 -11.838273 0 1367400 -11.838274 -11.838274 -0.016851482 -0.02253864 0.025091774 -0.053107582 -11.838274 0 1367500 -11.838274 -11.838274 -0.0043434487 -0.0071902463 -0.0028219205 -0.0030181794 -11.838274 0 1367600 -11.838274 -11.838274 -7.496107e-06 -7.8484632e-05 -6.0546491e-06 6.205096e-05 -11.838274 0 1367608 -11.838274 -11.838274 -4.4479588e-08 3.5457673e-07 -2.5042361e-07 -2.3759188e-07 -11.838274 0 Loop time of 1.13982 on 1 procs for 355 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8382406641 -11.8382736673 -11.8382736673 Force two-norm initial, final = 0.0261716 6.2464e-09 Force max component initial, final = 0.0244952 1.52872e-09 Final line search alpha, max atom move = 0.5 7.64359e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92622 | 0.92622 | 0.92622 | 0.0 | 81.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054481 | 0.054481 | 0.054481 | 0.0 | 4.78 Output | 0.012397 | 0.012397 | 0.012397 | 0.0 | 1.09 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.04 Other | | 0.1463 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367608 -11.837751 -11.837751 6.9336306 -0.15825944 -0.59925622 21.558408 -11.837751 0 1367700 -11.837756 -11.837756 0.0075701228 0.033904613 0.017325174 -0.028519418 -11.837756 0 1367800 -11.837756 -11.837756 3.4842881e-05 -0.00010008692 0.00026558552 -6.0969955e-05 -11.837756 0 1367900 -11.837756 -11.837756 -1.3073825e-06 -9.9285276e-06 1.3199384e-05 -7.1930041e-06 -11.837756 0 1367993 -11.837756 -11.837756 1.5772995e-09 1.5295831e-09 7.0128089e-10 2.5010345e-09 -11.837756 0 Loop time of 1.22047 on 1 procs for 385 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8377505855 -11.8377556992 -11.8377556992 Force two-norm initial, final = 0.0103163 3.70712e-12 Force max component initial, final = 0.00973096 1.12891e-12 Final line search alpha, max atom move = 1 1.12891e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 2.24 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.04 Other | | 0.1388 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367993 -11.838044 -11.838044 -4.018678 0.59185216 -0.62257973 -12.025306 -11.838044 0 1368000 -11.838045 -11.838045 -4.4901521 0.13838958 -6.8811493 -6.7276966 -11.838045 0 1368100 -11.838046 -11.838046 -7.0938056e-05 -0.012298211 0.016538483 -0.0044530864 -11.838046 0 1368160 -11.838046 -11.838046 -0.00069459452 -0.002439235 -0.0020025528 0.0023580042 -11.838046 0 Loop time of 0.513268 on 1 procs for 167 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 = -11.8380442622 -11.8380458663 -11.8380458663 Force two-norm initial, final = 0.00575972 1.93368e-06 Force max component initial, final = 0.0054282 1.10103e-06 Final line search alpha, max atom move = 1 1.10103e-06 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43782 | 0.43782 | 0.43782 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 4.98 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Other | | 0.04964 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368160 -11.839118 -11.839118 -13.214214 4.0495242 -0.51987836 -43.172289 -11.839118 0 1368200 -11.839138 -11.839138 1.0765356 2.0034894 -1.0613163 2.2874336 -11.839138 0 1368300 -11.83914 -11.83914 -0.046478857 0.77850356 -0.17291078 -0.74502935 -11.83914 0 1368400 -11.83914 -11.83914 0.17953814 0.061241206 0.27089376 0.20647946 -11.83914 0 1368500 -11.83914 -11.83914 -0.0046807454 0.053201528 -0.043580915 -0.02366285 -11.83914 0 1368600 -11.83914 -11.83914 -0.031642673 -0.020399743 -0.0050507088 -0.069477566 -11.83914 0 1368700 -11.83914 -11.83914 0.018846235 0.0053882573 0.010654272 0.040496177 -11.83914 0 1368800 -11.83914 -11.83914 -0.0031400266 -0.0009352293 -0.001792989 -0.0066918614 -11.83914 0 1368870 -11.83914 -11.83914 -7.3144969e-07 1.194779e-06 2.9686495e-05 -3.3075623e-05 -11.83914 0 Loop time of 2.13656 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8391180121 -11.8391400468 -11.8391400468 Force two-norm initial, final = 0.0207916 1.7987e-07 Force max component initial, final = 0.0194874 3.70206e-08 Final line search alpha, max atom move = 0.5 1.85103e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069268 | 0.069268 | 0.069268 | 0.0 | 3.24 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.04 Other | | 0.284 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68106 ave 68106 max 68106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68106 Ave neighs/atom = 587.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368870 -11.841003 -11.841003 -23.414843 5.9744478 -1.4099992 -74.808977 -11.841003 0 1368900 -11.841062 -11.841062 -1.4332448 6.1867871 -1.3204618 -9.1660596 -11.841062 0 1369000 -11.841069 -11.841069 -1.2675188 -1.7889041 -0.72944822 -1.2842042 -11.841069 0 1369100 -11.841069 -11.841069 0.089847449 0.20986418 0.14981231 -0.090134145 -11.841069 0 1369200 -11.841069 -11.841069 0.00041549258 0.024779458 -0.071513261 0.047980282 -11.841069 0 1369300 -11.841069 -11.841069 0.029669422 0.028349209 0.037590435 0.023068622 -11.841069 0 1369381 -11.841069 -11.841069 6.8786246e-05 -0.00035683981 -0.0010165166 0.0015797152 -11.841069 0 Loop time of 1.54678 on 1 procs for 511 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 = -11.8410025688 -11.8410693893 -11.8410693893 Force two-norm initial, final = 0.0359717 8.86971e-07 Force max component initial, final = 0.0337645 7.12988e-07 Final line search alpha, max atom move = 1 7.12988e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 4.21 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.04 Other | | 0.1475 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369381 -11.843724 -11.843724 -32.933116 8.1822621 -0.52268111 -106.45893 -11.843724 0 1369400 -11.843839 -11.843839 -1.7066655 -0.10943095 3.3144668 -8.3250324 -11.843839 0 1369500 -11.84386 -11.84386 -0.10226978 0.10193106 -0.53096834 0.12222794 -11.84386 0 1369600 -11.84386 -11.84386 -0.028351456 -0.02585222 -0.052125561 -0.0070765891 -11.84386 0 1369700 -11.84386 -11.84386 -6.4998328e-05 2.6894345e-05 -0.00030408258 8.219325e-05 -11.84386 0 1369737 -11.84386 -11.84386 -1.9105833e-08 -8.8483505e-08 -8.6107912e-08 1.1727392e-07 -11.84386 0 Loop time of 1.08483 on 1 procs for 356 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8437239103 -11.8438602717 -11.8438602717 Force two-norm initial, final = 0.0511383 2.43084e-09 Force max component initial, final = 0.0480414 5.55898e-10 Final line search alpha, max atom move = 0.5 2.77949e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 80.30 Neigh | 0.0067158 | 0.0067158 | 0.0067158 | 0.0 | 0.62 Comm | 0.049164 | 0.049164 | 0.049164 | 0.0 | 4.53 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.1573 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68090 ave 68090 max 68090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68090 Ave neighs/atom = 586.983 Neighbor list builds = 6 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 : 1369737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369737 -11.847317 -11.847317 -42.691976 9.808542 -0.73280784 -137.15166 -11.847317 0 1369800 -11.847542 -11.847542 4.1437161 7.2633538 4.5469343 0.62086018 -11.847542 0 1369900 -11.847548 -11.847548 -0.80077747 0.15720972 -1.4559915 -1.1035506 -11.847548 0 1370000 -11.847548 -11.847548 0.010110966 -0.50503368 0.38461969 0.15074689 -11.847548 0 1370100 -11.847548 -11.847548 0.0024897848 0.0059604578 -0.0031458224 0.0046547189 -11.847548 0 1370200 -11.847548 -11.847548 0.00096722828 -0.0067292575 0.0065031968 0.0031277456 -11.847548 0 1370293 -11.847548 -11.847548 -0.0006395753 -0.0013102181 0.0003090146 -0.00091752237 -11.847548 0 Loop time of 1.76806 on 1 procs for 556 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 = -11.8473172612 -11.8475484367 -11.8475484367 Force two-norm initial, final = 0.0658866 9.39167e-07 Force max component initial, final = 0.0618774 5.90921e-07 Final line search alpha, max atom move = 1 5.90921e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 84.12 Neigh | 0.029209 | 0.029209 | 0.029209 | 0.0 | 1.65 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 1.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.216 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68058 ave 68058 max 68058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68058 Ave neighs/atom = 586.707 Neighbor list builds = 10 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 : 1370293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370293 -11.851837 -11.851837 -51.922694 11.271258 0.10461919 -167.14396 -11.851837 0 1370300 -11.852073 -11.852073 4.0580923 4.2062378 -18.541852 26.509891 -11.852073 0 1370400 -11.852188 -11.852188 -0.65219435 -2.0202357 -1.7838942 1.8475469 -11.852188 0 1370500 -11.852188 -11.852188 -0.0065323888 0.050234978 -0.1952607 0.12542855 -11.852188 0 1370600 -11.852188 -11.852188 -0.0075659203 -0.023051017 0.11740461 -0.11705136 -11.852188 0 1370700 -11.852188 -11.852188 -0.0017640486 -0.0011116134 -0.0037534482 -0.00042708412 -11.852188 0 1370800 -11.852188 -11.852188 -9.9731147e-06 4.7905981e-06 -6.7629114e-07 -3.4033651e-05 -11.852188 0 1370900 -11.852188 -11.852188 -8.8169448e-08 -1.6269085e-07 -2.4954693e-08 -7.6862799e-08 -11.852188 0 1371000 -11.852188 -11.852188 -1.4313083e-09 -3.7286764e-09 1.6589583e-09 -2.2242067e-09 -11.852188 0 1371010 -11.852188 -11.852188 5.323961e-11 5.59644e-10 5.3624124e-11 -4.5354929e-10 -11.852188 0 Loop time of 1.93402 on 1 procs for 717 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8518366574 -11.8521882986 -11.8521882986 Force two-norm initial, final = 0.0803295 6.95089e-13 Force max component initial, final = 0.0753855 2.52307e-13 Final line search alpha, max atom move = 1 2.52307e-13 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 82.92 Neigh | 0.013055 | 0.013055 | 0.013055 | 0.0 | 0.68 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 5.94 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.04 Other | | 0.2015 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68202 Ave neighs/atom = 587.948 Neighbor list builds = 11 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 : 1371010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371010 -11.857338 -11.857338 -62.091345 10.766593 -0.11676737 -196.92386 -11.857338 0 1371100 -11.857834 -11.857834 -0.91463097 5.6698719 -1.3261199 -7.087645 -11.857834 0 1371200 -11.857837 -11.857837 0.32614457 0.26517211 -0.42983759 1.1430992 -11.857837 0 1371300 -11.857837 -11.857837 0.073087361 -0.024052123 0.34033103 -0.097016822 -11.857837 0 1371400 -11.857837 -11.857837 0.0021979052 0.001861724 0.0018544563 0.0028775351 -11.857837 0 1371500 -11.857837 -11.857837 -0.0013070438 -0.00057462547 -6.6645328e-05 -0.0032798606 -11.857837 0 1371600 -11.857837 -11.857837 1.8741738e-05 2.54489e-06 -1.4625077e-05 6.8305402e-05 -11.857837 0 1371700 -11.857837 -11.857837 -2.187153e-06 1.5987569e-05 1.9216466e-05 -4.1765494e-05 -11.857837 0 1371800 -11.857837 -11.857837 2.5502106e-08 -9.6769658e-07 4.1534256e-07 6.2886033e-07 -11.857837 0 1371862 -11.857837 -11.857837 1.6535705e-09 5.1714004e-09 -5.6721963e-09 5.4615075e-09 -11.857837 0 Loop time of 2.96775 on 1 procs for 852 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8573375644 -11.8578366887 -11.8578366887 Force two-norm initial, final = 0.0946403 6.3613e-12 Force max component initial, final = 0.0887835 2.55631e-12 Final line search alpha, max atom move = 1 2.55631e-12 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4499 | 2.4499 | 2.4499 | 0.0 | 82.55 Neigh | 0.051096 | 0.051096 | 0.051096 | 0.0 | 1.72 Comm | 0.098316 | 0.098316 | 0.098316 | 0.0 | 3.31 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.3672 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 20 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 : 1371862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371862 -11.863868 -11.863868 -72.433696 8.455205 0.080722414 -225.83702 -11.863868 0 1371900 -11.864509 -11.864509 3.0882124 -4.3801578 5.7756003 7.8691948 -11.864509 0 1372000 -11.864539 -11.864539 -0.24165238 0.059847555 -0.5021052 -0.2826995 -11.864539 0 1372100 -11.864539 -11.864539 -0.056171955 0.07015213 -0.20404173 -0.03462626 -11.864539 0 1372200 -11.864539 -11.864539 -0.028520867 -0.030191868 -0.10414447 0.048773736 -11.864539 0 1372300 -11.864539 -11.864539 0.0041312364 0.008226747 0.0017923971 0.0023745652 -11.864539 0 1372400 -11.864539 -11.864539 2.8601934e-05 0.00011195135 -3.1866288e-05 5.7207404e-06 -11.864539 0 1372441 -11.864539 -11.864539 -6.0103058e-07 1.9327986e-07 -2.0845885e-06 8.8216934e-08 -11.864539 0 Loop time of 1.93929 on 1 procs for 579 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8638680698 -11.8645393894 -11.8645393894 Force two-norm initial, final = 0.10854 9.60456e-10 Force max component initial, final = 0.101774 9.38999e-10 Final line search alpha, max atom move = 1 9.38999e-10 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5969 | 1.5969 | 1.5969 | 0.0 | 82.34 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 1.18 Comm | 0.076408 | 0.076408 | 0.076408 | 0.0 | 3.94 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.03 Other | | 0.2423 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68178 ave 68178 max 68178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68178 Ave neighs/atom = 587.741 Neighbor list builds = 10 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 : 1372441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372441 -11.871456 -11.871456 -82.897225 4.6314905 1.2085015 -254.53167 -11.871456 0 1372500 -11.872303 -11.872303 -2.580576 -20.037291 10.541843 1.7537198 -11.872303 0 1372600 -11.872319 -11.872319 -0.26609071 -0.57579645 0.60424312 -0.82671881 -11.872319 0 1372700 -11.872319 -11.872319 -0.0037298391 -0.073260278 0.091755544 -0.029684782 -11.872319 0 1372800 -11.872319 -11.872319 -0.0029702714 -0.015333598 0.0077711763 -0.0013483923 -11.872319 0 1372900 -11.872319 -11.872319 0.0011205321 0.0020704548 0.00037237368 0.00091876795 -11.872319 0 1373000 -11.872319 -11.872319 6.9534515e-05 0.00012538125 -1.365177e-06 8.458747e-05 -11.872319 0 1373100 -11.872319 -11.872319 -5.7053576e-07 -4.0905258e-06 -9.2664211e-08 2.4715828e-06 -11.872319 0 1373147 -11.872319 -11.872319 1.8245212e-11 -6.7589107e-09 -1.1868509e-08 1.8682155e-08 -11.872319 0 Loop time of 1.98757 on 1 procs for 706 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8714558032 -11.8723187952 -11.8723187952 Force two-norm initial, final = 0.122283 5.09831e-11 Force max component initial, final = 0.114647 1.07785e-11 Final line search alpha, max atom move = 0.5 5.38924e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6534 | 1.6534 | 1.6534 | 0.0 | 83.19 Neigh | 0.060031 | 0.060031 | 0.060031 | 0.0 | 3.02 Comm | 0.086423 | 0.086423 | 0.086423 | 0.0 | 4.35 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.1867 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 15 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 : 1373147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373147 -11.88008 -11.88008 -91.236207 -1.2434874 2.8366778 -275.30181 -11.88008 0 1373200 -11.881103 -11.881103 -3.8682131 -1.3247761 -8.5776292 -1.7022339 -11.881103 0 1373300 -11.881125 -11.881125 0.32977234 2.4100363 0.21841059 -1.6391299 -11.881125 0 1373400 -11.881126 -11.881126 0.05674382 -0.30298712 -0.60296438 1.076183 -11.881126 0 1373500 -11.881126 -11.881126 0.15042241 -0.41651248 1.4787857 -0.61100601 -11.881126 0 1373600 -11.881126 -11.881126 0.050134036 0.079825344 0.022984249 0.047592515 -11.881126 0 1373700 -11.881126 -11.881126 0.022225192 0.015189666 0.028103061 0.02338285 -11.881126 0 1373800 -11.881126 -11.881126 0.0043104188 0.0039720902 0.0048111197 0.0041480466 -11.881126 0 1373853 -11.881126 -11.881126 -1.123939e-05 -0.00022626628 -0.00016179478 0.00035434288 -11.881126 0 Loop time of 1.76995 on 1 procs for 706 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8800797697 -11.8811263249 -11.8811263249 Force two-norm initial, final = 0.132528 8.43709e-07 Force max component initial, final = 0.123931 1.59519e-07 Final line search alpha, max atom move = 0.5 7.97594e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 84.22 Neigh | 0.02777 | 0.02777 | 0.02777 | 0.0 | 1.57 Comm | 0.06951 | 0.06951 | 0.06951 | 0.0 | 3.93 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1809 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 13 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 : 1373853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373853 -11.889588 -11.889588 -98.255657 -9.5828998 5.6027602 -290.78683 -11.889588 0 1373900 -11.890756 -11.890756 -5.6912461 -6.295827 -6.332978 -4.4449333 -11.890756 0 1374000 -11.890783 -11.890783 -0.14232989 -1.6517009 -0.24708153 1.4717928 -11.890783 0 1374100 -11.890785 -11.890785 -0.64390174 -0.25403969 -1.7318967 0.054231158 -11.890785 0 1374200 -11.890785 -11.890785 -0.58716892 -0.21215106 -0.5973559 -0.95199982 -11.890785 0 1374300 -11.890785 -11.890785 -0.041104565 -0.052057416 -0.022335595 -0.048920684 -11.890785 0 1374400 -11.890785 -11.890785 -0.0011750104 -0.0011617432 -0.0013064571 -0.001056831 -11.890785 0 1374500 -11.890785 -11.890785 -0.00023155076 -0.00027665621 -0.00036165708 -5.6338979e-05 -11.890785 0 1374518 -11.890785 -11.890785 -8.516448e-05 6.4404827e-05 -7.8390811e-05 -0.00024150746 -11.890785 0 Loop time of 2.21167 on 1 procs for 665 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 = -11.8895883198 -11.8907851481 -11.8907851481 Force two-norm initial, final = 0.140271 1.1963e-07 Force max component initial, final = 0.130822 1.08658e-07 Final line search alpha, max atom move = 1 1.08658e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 78.76 Neigh | 0.048774 | 0.048774 | 0.048774 | 0.0 | 2.21 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 4.87 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.03 Other | | 0.3123 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 15 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 : 1374518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374518 -11.899638 -11.899638 -100.73226 -20.248132 12.10649 -294.05514 -11.899638 0 1374600 -11.900884 -11.900884 4.5582541 7.539599 -2.2202604 8.3554237 -11.900884 0 1374700 -11.900895 -11.900895 -0.70378877 0.066794929 -0.86830436 -1.3098569 -11.900895 0 1374800 -11.900895 -11.900895 0.73521218 0.63907705 0.57861528 0.9879442 -11.900895 0 1374900 -11.900895 -11.900895 0.021857826 0.09404865 -0.01386017 -0.014615004 -11.900895 0 1375000 -11.900895 -11.900895 0.023339358 0.02124715 0.01901797 0.029752955 -11.900895 0 1375100 -11.900895 -11.900895 -9.1642364e-05 4.9257905e-05 -0.00037409788 4.9912881e-05 -11.900895 0 1375200 -11.900895 -11.900895 -1.5942577e-05 -1.6615041e-05 -1.1747568e-05 -1.9465122e-05 -11.900895 0 1375300 -11.900895 -11.900895 1.0273665e-06 2.0360253e-06 2.2657345e-06 -1.2196604e-06 -11.900895 0 1375400 -11.900895 -11.900895 5.9534101e-08 -3.325151e-08 5.2635776e-08 1.5921804e-07 -11.900895 0 1375434 -11.900895 -11.900895 1.0408385e-08 -1.8422867e-08 2.1813142e-08 2.7834881e-08 -11.900895 0 Loop time of 2.34717 on 1 procs for 916 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.899638172 -11.9008952293 -11.9008952293 Force two-norm initial, final = 0.142407 1.8313e-11 Force max component initial, final = 0.132208 1.25158e-11 Final line search alpha, max atom move = 1 1.25158e-11 Iterations, force evaluations = 916 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8599 | 1.8599 | 1.8599 | 0.0 | 79.24 Neigh | 0.032249 | 0.032249 | 0.032249 | 0.0 | 1.37 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 5.65 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.90 Other | | 0.3011 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 Neighbor list builds = 11 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 : 1375434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375434 -11.909598 -11.909598 -97.739535 -34.289815 20.585204 -279.51399 -11.909598 0 1375500 -11.910732 -11.910732 -26.1751 0.99471074 -38.440604 -41.079409 -11.910732 0 1375600 -11.910753 -11.910753 0.86607315 2.1214004 -0.95050061 1.4273197 -11.910753 0 1375700 -11.910753 -11.910753 -0.35631932 -0.62669699 -0.18192654 -0.26033442 -11.910753 0 1375800 -11.910753 -11.910753 -0.0051406718 -0.0091370936 -0.0058018119 -0.00048310975 -11.910753 0 1375900 -11.910753 -11.910753 0.00013321871 0.00019012291 4.1786025e-05 0.00016774719 -11.910753 0 1376000 -11.910753 -11.910753 2.297749e-07 2.0757836e-07 1.3778043e-07 3.4396591e-07 -11.910753 0 1376083 -11.910753 -11.910753 3.1263612e-10 4.5571959e-10 -4.0565215e-11 5.2275399e-10 -11.910753 0 Loop time of 1.46336 on 1 procs for 649 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 = -11.909598023 -11.9107528857 -11.9107528857 Force two-norm initial, final = 0.136429 3.73399e-13 Force max component initial, final = 0.125591 2.3491e-13 Final line search alpha, max atom move = 1 2.3491e-13 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 81.44 Neigh | 0.050147 | 0.050147 | 0.050147 | 0.0 | 3.43 Comm | 0.061438 | 0.061438 | 0.061438 | 0.0 | 4.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.1591 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 15 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 : 1376083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376083 -11.918465 -11.918465 -87.79699 -50.65745 30.974138 -243.70766 -11.918465 0 1376100 -11.919236 -11.919236 -14.604307 3.1314895 10.715485 -57.659897 -11.919236 0 1376200 -11.919329 -11.919329 -0.79903752 -4.695028 -0.17083165 2.4687471 -11.919329 0 1376300 -11.91933 -11.91933 -0.0073273879 -0.051566268 0.036858678 -0.0072745736 -11.91933 0 1376400 -11.91933 -11.91933 -0.0014212434 -0.0029287224 -0.00020503176 -0.0011299761 -11.91933 0 1376488 -11.91933 -11.91933 -1.9305323e-05 -2.0038019e-05 -7.9031436e-05 4.1153486e-05 -11.91933 0 Loop time of 0.709213 on 1 procs for 405 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 = -11.9184654377 -11.9193297365 -11.9193297365 Force two-norm initial, final = 0.120877 4.8228e-08 Force max component initial, final = 0.109439 3.54685e-08 Final line search alpha, max atom move = 1 3.54685e-08 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57525 | 0.57525 | 0.57525 | 0.0 | 81.11 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 2.88 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 4.67 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.0798 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 13 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 : 1376488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376488 -11.925042 -11.925042 -66.075169 -69.195131 46.664325 -175.6947 -11.925042 0 1376500 -11.925388 -11.925388 17.050567 30.160447 9.2336768 11.757578 -11.925388 0 1376600 -11.925487 -11.925487 0.12117737 -0.25959884 0.66178106 -0.038650111 -11.925487 0 1376700 -11.925487 -11.925487 -0.10572855 -0.48420054 0.24503709 -0.0780222 -11.925487 0 1376800 -11.925487 -11.925487 0.034215851 -0.016224398 0.085481667 0.033390283 -11.925487 0 1376900 -11.925487 -11.925487 0.0061344221 0.0064858982 0.012820541 -0.00090317309 -11.925487 0 1376984 -11.925487 -11.925487 0.00022115841 5.767166e-06 0.00022000598 0.00043770209 -11.925487 0 Loop time of 1.1944 on 1 procs for 496 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9250420312 -11.9254872639 -11.9254872639 Force two-norm initial, final = 0.0930005 3.06882e-07 Force max component initial, final = 0.0788586 1.96476e-07 Final line search alpha, max atom move = 1 1.96476e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95717 | 0.95717 | 0.95717 | 0.0 | 80.14 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 1.05 Comm | 0.048319 | 0.048319 | 0.048319 | 0.0 | 4.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.04 Other | | 0.1758 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 9 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 : 1376984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376984 -11.928351 -11.928351 -31.3118 -72.890898 63.298367 -84.342868 -11.928351 0 1377000 -11.928442 -11.928442 -19.449947 -10.688866 -31.586484 -16.074489 -11.928442 0 1377100 -11.928459 -11.928459 0.63876013 0.23976417 -1.1362028 2.8127191 -11.928459 0 1377200 -11.928459 -11.928459 -0.032386763 0.57045375 -0.28416805 -0.38344598 -11.928459 0 1377300 -11.928459 -11.928459 0.0080770528 -0.095300148 0.19617523 -0.076643923 -11.928459 0 1377400 -11.928459 -11.928459 -0.024325836 -0.015389096 -0.0029903023 -0.054598109 -11.928459 0 1377500 -11.928459 -11.928459 -0.0025609152 -0.0032410269 -0.0030764772 -0.0013652414 -11.928459 0 1377600 -11.928459 -11.928459 -0.0084734957 -0.0049695727 -0.0060125487 -0.014438366 -11.928459 0 1377700 -11.928459 -11.928459 0.0016921853 0.0028245184 0.0025544717 -0.00030243429 -11.928459 0 1377800 -11.928459 -11.928459 2.9801489e-06 7.4505175e-06 1.0608233e-05 -9.118304e-06 -11.928459 0 1377888 -11.928459 -11.928459 -3.2805354e-06 -8.8150277e-06 -3.9743405e-06 2.947762e-06 -11.928459 0 Loop time of 1.52452 on 1 procs for 904 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9283508668 -11.9284593036 -11.9284593036 Force two-norm initial, final = 0.0596465 4.70165e-09 Force max component initial, final = 0.0378435 3.95543e-09 Final line search alpha, max atom move = 1 3.95543e-09 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055386 | 0.055386 | 0.055386 | 0.0 | 3.63 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1615 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377888 -11.928279 -11.928279 1.9545248 -74.313397 74.808914 5.3680574 -11.928279 0 1377900 -11.928288 -11.928288 0.24546861 -0.03539553 0.62018562 0.15161576 -11.928288 0 1378000 -11.928288 -11.928288 0.017111831 0.022286564 0.015024158 0.014024771 -11.928288 0 1378100 -11.928288 -11.928288 0.00043488493 2.1254513e-05 0.00080744468 0.00047595559 -11.928288 0 1378200 -11.928288 -11.928288 1.0566143e-06 2.7673251e-06 -2.2743459e-07 6.2995224e-07 -11.928288 0 1378243 -11.928288 -11.928288 1.554647e-08 2.0989055e-07 -6.2758544e-08 -1.004926e-07 -11.928288 0 Loop time of 0.537578 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9282785228 -11.9282879611 -11.9282879611 Force two-norm initial, final = 0.0473771 8.91674e-10 Force max component initial, final = 0.0335607 1.57413e-10 Final line search alpha, max atom move = 0.5 7.87066e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45676 | 0.45676 | 0.45676 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.86 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.07 Other | | 0.05959 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378243 -11.928822 -11.928822 -5.8186168 -1.0371366 -0.79334922 -15.625365 -11.928822 0 1378300 -11.928825 -11.928825 0.024238555 0.057807157 0.010406841 0.004501665 -11.928825 0 1378400 -11.928825 -11.928825 -0.018310555 -0.023917219 -0.016230839 -0.014783607 -11.928825 0 1378500 -11.928825 -11.928825 0.0010130566 0.00171532 0.00086713641 0.00045671325 -11.928825 0 1378598 -11.928825 -11.928825 6.3411072e-08 -3.7754112e-05 5.290793e-05 -1.4963585e-05 -11.928825 0 Loop time of 0.847299 on 1 procs for 355 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9288219983 -11.9288253896 -11.9288253896 Force two-norm initial, final = 0.00762379 4.60495e-08 Force max component initial, final = 0.00700989 2.37349e-08 Final line search alpha, max atom move = 0.5 1.18674e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73338 | 0.73338 | 0.73338 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.09182 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378598 -11.926334 -11.926334 27.33182 -69.940408 79.833732 72.102137 -11.926334 0 1378600 -11.926348 -11.926348 1.571623 19.115669 -3.5090999 -10.891701 -11.926348 0 1378700 -11.926411 -11.926411 0.1191753 0.05331509 0.50857077 -0.20435996 -11.926411 0 1378800 -11.926411 -11.926411 -0.03068541 0.012050633 -0.076743667 -0.027363194 -11.926411 0 1378900 -11.926411 -11.926411 -0.0013669399 -0.0048494986 0.00055937568 0.00018930337 -11.926411 0 1378969 -11.926411 -11.926411 -8.8826725e-06 1.0888669e-06 -1.7702737e-05 -1.0034147e-05 -11.926411 0 Loop time of 0.864754 on 1 procs for 371 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9263339363 -11.9264107798 -11.9264107798 Force two-norm initial, final = 0.0591413 4.85375e-08 Force max component initial, final = 0.0358143 1.01816e-08 Final line search alpha, max atom move = 0.5 5.09082e-09 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7111 | 0.7111 | 0.7111 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053623 | 0.053623 | 0.053623 | 0.0 | 6.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.04 Other | | 0.09957 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378969 -11.922524 -11.922524 44.655053 -57.468924 76.662178 114.77191 -11.922524 0 1379000 -11.922686 -11.922686 2.4818019 -3.7098375 9.9013968 1.2538464 -11.922686 0 1379100 -11.922696 -11.922696 -0.031224411 0.071366503 -0.10422516 -0.06081458 -11.922696 0 1379200 -11.922696 -11.922696 -0.0024287593 -0.0066789356 0.021958258 -0.022565601 -11.922696 0 1379300 -11.922696 -11.922696 -9.5598931e-05 -0.00052572401 0.00037790249 -0.00013897528 -11.922696 0 1379341 -11.922696 -11.922696 0.00014429765 0.00014716683 0.00014797425 0.00013775187 -11.922696 0 Loop time of 0.666287 on 1 procs for 372 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9225244421 -11.9226958264 -11.9226958264 Force two-norm initial, final = 0.0703606 1.6451e-07 Force max component initial, final = 0.0514942 6.63935e-08 Final line search alpha, max atom move = 0.5 3.31967e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56844 | 0.56844 | 0.56844 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022588 | 0.022588 | 0.022588 | 0.0 | 3.39 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.07477 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379341 -11.918424 -11.918424 51.556338 -46.814898 69.609642 131.87427 -11.918424 0 1379400 -11.918629 -11.918629 1.5762155 2.5731805 0.2925214 1.8629445 -11.918629 0 1379500 -11.918633 -11.918633 0.054453709 0.13861734 0.010791838 0.013951947 -11.918633 0 1379600 -11.918633 -11.918633 0.011188945 0.017904381 0.0060296131 0.0096328402 -11.918633 0 1379700 -11.918633 -11.918633 -2.8423778e-05 -4.105214e-05 -2.1011649e-05 -2.3207544e-05 -11.918633 0 1379800 -11.918633 -11.918633 -5.4907526e-07 -1.1591354e-06 -6.0935507e-08 -4.2715491e-07 -11.918633 0 1379849 -11.918633 -11.918633 -2.8508191e-08 2.0881304e-07 -8.7526926e-08 -2.0681069e-07 -11.918633 0 Loop time of 0.883091 on 1 procs for 508 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 = -11.9184236425 -11.9186325189 -11.9186325189 Force two-norm initial, final = 0.0739758 1.55436e-10 Force max component initial, final = 0.0591795 9.37438e-11 Final line search alpha, max atom move = 1 9.37438e-11 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74669 | 0.74669 | 0.74669 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030443 | 0.030443 | 0.030443 | 0.0 | 3.45 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.06 Other | | 0.1053 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 1379849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379849 -11.914685 -11.914685 45.376538 -38.194412 56.573043 117.75098 -11.914685 0 1379900 -11.914857 -11.914857 -1.166009 -1.3949369 -0.92500295 -1.178087 -11.914857 0 1380000 -11.91486 -11.91486 -0.022133893 0.0058258475 -0.046712579 -0.025514947 -11.91486 0 1380100 -11.91486 -11.91486 -0.0023795008 -0.0043587603 0.0022414869 -0.0050212292 -11.91486 0 1380200 -11.91486 -11.91486 -0.0030612266 -0.0017695836 -0.0047199203 -0.002694176 -11.91486 0 1380300 -11.91486 -11.91486 -0.0010480913 -0.00095698297 -0.0014237732 -0.00076351777 -11.91486 0 1380383 -11.91486 -11.91486 4.0646956e-06 0.00010236188 9.3514937e-05 -0.00018368273 -11.91486 0 Loop time of 1.01836 on 1 procs for 534 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9146846799 -11.9148603225 -11.9148603225 Force two-norm initial, final = 0.0648536 1.08756e-07 Force max component initial, final = 0.0528541 8.24451e-08 Final line search alpha, max atom move = 1 8.24451e-08 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86491 | 0.86491 | 0.86491 | 0.0 | 84.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 3.11 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.1211 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380383 -11.911649 -11.911649 37.823001 -27.819501 43.20156 98.086944 -11.911649 0 1380400 -11.911754 -11.911754 -4.957842 16.044299 -19.319868 -11.597957 -11.911754 0 1380500 -11.911768 -11.911768 0.053912543 -0.026357521 0.069170263 0.11892489 -11.911768 0 1380600 -11.911768 -11.911768 -0.00010138918 0.00049172362 -0.0014002898 0.00060439861 -11.911768 0 1380700 -11.911768 -11.911768 -8.5422576e-06 8.4762568e-08 -7.1564788e-05 4.5853253e-05 -11.911768 0 1380800 -11.911768 -11.911768 1.5487188e-05 1.6667961e-05 2.9016278e-05 7.7732329e-07 -11.911768 0 1380864 -11.911768 -11.911768 -6.1450143e-07 -6.0091635e-07 -3.9067068e-07 -8.5191727e-07 -11.911768 0 Loop time of 0.698922 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9116488485 -11.9117681597 -11.9117681597 Force two-norm initial, final = 0.0528031 5.72111e-10 Force max component initial, final = 0.0440371 3.82465e-10 Final line search alpha, max atom move = 1 3.82465e-10 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.07655 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1380864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380864 -11.909512 -11.909512 26.291652 -17.841031 28.00377 68.712218 -11.909512 0 1380900 -11.90957 -11.90957 5.0130965 8.015488 -0.51556703 7.5393686 -11.90957 0 1381000 -11.909572 -11.909572 0.015093018 0.10168098 0.27872594 -0.33512786 -11.909572 0 1381100 -11.909572 -11.909572 -0.0016554832 -0.0019508235 -0.0026882854 -0.00032734062 -11.909572 0 1381200 -11.909572 -11.909572 -4.1065269e-05 0.00018836125 -0.00018691994 -0.00012463711 -11.909572 0 1381220 -11.909572 -11.909572 1.3361846e-08 2.1889254e-08 -7.6594857e-09 2.5855771e-08 -11.909572 0 Loop time of 0.594531 on 1 procs for 356 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909512351 -11.9095721611 -11.9095721611 Force two-norm initial, final = 0.0364907 6.61639e-09 Force max component initial, final = 0.0308547 1.51939e-09 Final line search alpha, max atom move = 0.5 7.59694e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4903 | 0.4903 | 0.4903 | 0.0 | 82.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 3.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.06 Other | | 0.08243 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1381220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381220 -11.908375 -11.908375 13.896222 -9.5991516 14.559539 36.728279 -11.908375 0 1381300 -11.908392 -11.908392 -0.012772206 0.0068067896 -0.021807733 -0.023315673 -11.908392 0 1381400 -11.908392 -11.908392 9.6580931e-05 0.0014161954 -0.00027484649 -0.00085160608 -11.908392 0 1381500 -11.908392 -11.908392 -3.3453059e-07 3.476857e-05 -1.4646685e-05 -2.1125477e-05 -11.908392 0 1381575 -11.908392 -11.908392 5.5775903e-09 1.4424584e-08 9.0210183e-10 1.4060848e-09 -11.908392 0 Loop time of 0.550204 on 1 procs for 355 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083748683 -11.9083923172 -11.9083923172 Force two-norm initial, final = 0.0194625 1.08264e-10 Force max component initial, final = 0.0164947 2.32358e-11 Final line search alpha, max atom move = 0.5 1.16179e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4603 | 0.4603 | 0.4603 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 4.19 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.07 Other | | 0.0664 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381575 -11.908272 -11.908272 0.7087743 -2.7050511 1.2360989 3.5952751 -11.908272 0 1381600 -11.908272 -11.908272 -0.008150882 0.019227678 0.18297982 -0.22666015 -11.908272 0 1381700 -11.908272 -11.908272 -0.015860637 -0.022690621 -0.010360775 -0.014530515 -11.908272 0 1381800 -11.908272 -11.908272 8.9351554e-05 -0.00042287373 -0.0016341309 0.0023250593 -11.908272 0 1381900 -11.908272 -11.908272 0.00024351299 0.00021729336 0.0003244175 0.00018882811 -11.908272 0 1381930 -11.908272 -11.908272 -6.1697273e-08 4.7602181e-07 -2.4682324e-06 1.8071188e-06 -11.908272 0 Loop time of 0.551294 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082718704 -11.9082720825 -11.9082720825 Force two-norm initial, final = 0.00223201 4.20975e-08 Force max component initial, final = 0.00161475 9.82895e-09 Final line search alpha, max atom move = 0.5 4.91448e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46926 | 0.46926 | 0.46926 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 3.79 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.06 Other | | 0.06069 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381930 -11.909202 -11.909202 -10.529048 7.1965964 -10.861362 -27.922378 -11.909202 0 1382000 -11.909212 -11.909212 -0.13469247 0.31736368 -0.86340206 0.14196097 -11.909212 0 1382100 -11.909212 -11.909212 0.062324271 -0.068403579 0.16630574 0.089070652 -11.909212 0 1382200 -11.909212 -11.909212 -6.4275747e-06 -0.028185523 0.080301482 -0.052135242 -11.909212 0 1382300 -11.909212 -11.909212 -0.010217295 -0.013887393 -0.012663028 -0.0041014647 -11.909212 0 1382400 -11.909212 -11.909212 -0.0041693568 0.00039357259 -0.0031747282 -0.0097269149 -11.909212 0 1382430 -11.909212 -11.909212 0.00020352592 0.00058738957 0.00016755404 -0.00014436585 -11.909212 0 Loop time of 1.12123 on 1 procs for 500 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092019079 -11.9092120987 -11.9092120987 Force two-norm initial, final = 0.0147282 4.98038e-07 Force max component initial, final = 0.0125409 2.63798e-07 Final line search alpha, max atom move = 1 2.63798e-07 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96069 | 0.96069 | 0.96069 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 4.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.05 Other | | 0.113 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1382430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382430 -11.911138 -11.911138 -22.775744 15.175042 -23.762507 -59.739767 -11.911138 0 1382500 -11.911183 -11.911183 -1.8725211 -2.9163614 0.36597388 -3.0671759 -11.911183 0 1382600 -11.911184 -11.911184 0.39549618 0.10497461 0.18523575 0.89627818 -11.911184 0 1382700 -11.911184 -11.911184 0.00084883046 0.10773013 -0.26641124 0.1612276 -11.911184 0 1382800 -11.911184 -11.911184 0.021759797 0.019426769 0.021011961 0.024840661 -11.911184 0 1382900 -11.911184 -11.911184 -0.0073518456 -0.00091141442 -0.0025967954 -0.018547327 -11.911184 0 1383000 -11.911184 -11.911184 0.00072372666 -0.0032736348 -0.0049357998 0.010380615 -11.911184 0 1383095 -11.911184 -11.911184 -0.00081485156 0.0022811268 0.0056093108 -0.010334992 -11.911184 0 Loop time of 1.13138 on 1 procs for 665 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9111378113 -11.9111837151 -11.9111837151 Force two-norm initial, final = 0.0314897 6.09477e-06 Force max component initial, final = 0.0268297 4.64162e-06 Final line search alpha, max atom move = 1 4.64162e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97559 | 0.97559 | 0.97559 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039571 | 0.039571 | 0.039571 | 0.0 | 3.50 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.1154 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1383095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383095 -11.914002 -11.914002 -31.539819 24.846457 -35.203053 -84.26286 -11.914002 0 1383100 -11.914068 -11.914068 -9.0123876 9.6680221 -29.486552 -7.2186326 -11.914068 0 1383200 -11.914098 -11.914098 0.52767994 0.34359282 1.6379258 -0.39847876 -11.914098 0 1383300 -11.914099 -11.914099 -0.057263382 0.81765455 0.088314784 -1.0777595 -11.914099 0 1383400 -11.914099 -11.914099 0.0082449483 -0.18670195 0.090821135 0.12061566 -11.914099 0 1383500 -11.914099 -11.914099 -0.092879886 -0.07809333 -0.2376674 0.037121072 -11.914099 0 1383600 -11.914099 -11.914099 0.0035483363 -7.0489376e-05 0.0013068235 0.0094086747 -11.914099 0 1383700 -11.914099 -11.914099 0.00230054 0.0038575664 0.0046239181 -0.0015798646 -11.914099 0 1383800 -11.914099 -11.914099 -3.1867525e-08 1.0594111e-06 -2.1158604e-06 9.6084668e-07 -11.914099 0 1383801 -11.914099 -11.914099 -3.1867525e-08 1.0594111e-06 -2.1158604e-06 9.6084668e-07 -11.914099 0 Loop time of 1.4951 on 1 procs for 706 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9140017812 -11.9140989987 -11.9140989987 Force two-norm initial, final = 0.0452001 1.50198e-08 Force max component initial, final = 0.0378388 2.81014e-09 Final line search alpha, max atom move = 0.5 1.40507e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043431 | 0.043431 | 0.043431 | 0.0 | 2.90 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.1291 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1383801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383801 -11.917609 -11.917609 -39.649149 32.721096 -46.930441 -104.7381 -11.917609 0 1383900 -11.917761 -11.917761 -1.4726989 0.25561468 1.2390892 -5.9128007 -11.917761 0 1384000 -11.917762 -11.917762 -0.27577939 -1.0639047 0.093564226 0.14300234 -11.917762 0 1384100 -11.917762 -11.917762 -0.030085583 0.14170801 0.13720736 -0.36917211 -11.917762 0 1384200 -11.917762 -11.917762 0.044541588 -0.025311357 0.10294683 0.055989292 -11.917762 0 1384300 -11.917762 -11.917762 0.0096429705 -0.00024283893 0.024628889 0.0045428612 -11.917762 0 1384400 -11.917762 -11.917762 0.00073483967 0.00051696741 0.0018679137 -0.00018036206 -11.917762 0 1384500 -11.917762 -11.917762 0.00016469268 0.00030297063 0.00033509967 -0.00014399228 -11.917762 0 1384507 -11.917762 -11.917762 -6.3883965e-08 1.5187207e-05 -1.4940357e-05 -4.3850246e-07 -11.917762 0 Loop time of 1.23166 on 1 procs for 706 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9176090287 -11.9177620835 -11.9177620835 Force two-norm initial, final = 0.0569198 8.99917e-08 Force max component initial, final = 0.0470256 2.22503e-08 Final line search alpha, max atom move = 0.5 1.11251e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060659 | 0.060659 | 0.060659 | 0.0 | 4.92 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1393 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384507 -11.921643 -11.921643 -45.263842 41.390309 -58.073489 -119.10835 -11.921643 0 1384600 -11.921832 -11.921832 0.23296026 -0.49477704 3.10243 -1.9087722 -11.921832 0 1384700 -11.921835 -11.921835 0.7869682 1.347377 1.5089084 -0.49538082 -11.921835 0 1384800 -11.921835 -11.921835 0.15086182 -0.11874976 0.32634851 0.2449867 -11.921835 0 1384900 -11.921835 -11.921835 -0.012394388 -0.017441681 -0.046988543 0.027247061 -11.921835 0 1385000 -11.921835 -11.921835 0.0028627164 0.0031929377 0.0025623129 0.0028328987 -11.921835 0 1385100 -11.921835 -11.921835 0.00012297859 9.4542417e-05 8.3888617e-05 0.00019050475 -11.921835 0 1385200 -11.921835 -11.921835 1.4945012e-06 -3.3030587e-06 5.7363812e-07 7.212924e-06 -11.921835 0 1385300 -11.921835 -11.921835 1.1389298e-08 2.7208759e-07 -1.8974049e-07 -4.8179207e-08 -11.921835 0 1385400 -11.921835 -11.921835 -5.2783067e-10 3.2086056e-09 -9.749062e-09 4.9569644e-09 -11.921835 0 1385402 -11.921835 -11.921835 -3.0353401e-09 -3.948831e-09 -9.1650675e-10 -4.2406826e-09 -11.921835 0 Loop time of 1.93531 on 1 procs for 895 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 = -11.9216431754 -11.9218350928 -11.9218350928 Force two-norm initial, final = 0.0658452 3.18521e-12 Force max component initial, final = 0.0534667 1.90371e-12 Final line search alpha, max atom move = 1 1.90371e-12 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087072 | 0.087072 | 0.087072 | 0.0 | 4.50 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.05 Other | | 0.2245 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1385402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385402 -11.92557 -11.92557 -41.945752 51.683751 -67.81183 -109.70918 -11.92557 0 1385500 -11.925744 -11.925744 1.6826269 4.9941287 -2.1451576 2.1989096 -11.925744 0 1385600 -11.925745 -11.925745 0.075752509 0.11791217 -0.36962155 0.4789669 -11.925745 0 1385700 -11.925745 -11.925745 0.02828698 0.17466584 -0.13885326 0.049048366 -11.925745 0 1385800 -11.925745 -11.925745 0.0007493329 -5.0796549e-06 0.002751495 -0.00049841669 -11.925745 0 1385845 -11.925745 -11.925745 -0.00045540799 -0.00050405738 0.0002838437 -0.0011460103 -11.925745 0 Loop time of 1.17387 on 1 procs for 443 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9255695397 -11.9257447756 -11.9257447756 Force two-norm initial, final = 0.0656018 6.2859e-07 Force max component initial, final = 0.0492362 5.14345e-07 Final line search alpha, max atom move = 1 5.14345e-07 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 2.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.1121 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1385845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385845 -11.928524 -11.928524 -30.620101 63.3507 -74.241354 -80.969649 -11.928524 0 1385900 -11.928624 -11.928624 -1.5646135 -3.4257422 2.2326001 -3.5006984 -11.928624 0 1386000 -11.928625 -11.928625 -0.063734682 -0.32593272 -0.14573008 0.28045875 -11.928625 0 1386100 -11.928625 -11.928625 0.017335556 0.010511958 0.029337909 0.012156801 -11.928625 0 1386200 -11.928625 -11.928625 0.00042889343 8.9466689e-05 0.0005595425 0.00063767111 -11.928625 0 1386300 -11.928625 -11.928625 -0.00015328823 -0.00017721102 -0.0016254936 0.00134284 -11.928625 0 1386400 -11.928625 -11.928625 -2.877048e-05 -1.9482649e-05 -4.9886107e-05 -1.6942682e-05 -11.928625 0 1386500 -11.928625 -11.928625 -3.4063808e-06 -2.5412322e-06 -2.9258676e-06 -4.7520426e-06 -11.928625 0 1386600 -11.928625 -11.928625 2.2429188e-09 3.1861172e-09 -4.4199608e-09 7.9625999e-09 -11.928625 0 1386698 -11.928625 -11.928625 4.5421087e-10 2.2416026e-10 5.3160014e-10 6.0687221e-10 -11.928625 0 Loop time of 2.02532 on 1 procs for 853 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 = -11.9285243969 -11.9286245217 -11.9286245217 Force two-norm initial, final = 0.0588804 4.05133e-13 Force max component initial, final = 0.0363307 2.72314e-13 Final line search alpha, max atom move = 1 2.72314e-13 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 81.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 6.09 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.05 Other | | 0.2437 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386698 -11.92939 -11.92939 -8.372419 73.050028 -75.952049 -22.215236 -11.92939 0 1386700 -11.9294 -11.9294 -4.6858898 -2.6394421 -7.1924566 -4.2257707 -11.9294 0 1386800 -11.929406 -11.929406 0.18755141 0.64923999 0.83385186 -0.92043762 -11.929406 0 1386900 -11.929406 -11.929406 -0.19519627 -0.19754437 -0.20964968 -0.17839477 -11.929406 0 1387000 -11.929406 -11.929406 0.013226547 -0.012279255 -0.011414306 0.063373202 -11.929406 0 1387100 -11.929406 -11.929406 -0.0085491972 -0.009983224 0.0008293099 -0.016493677 -11.929406 0 1387123 -11.929406 -11.929406 0.00099330145 0.00064878305 0.0019946478 0.00033647354 -11.929406 0 Loop time of 0.81126 on 1 procs for 425 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 = -11.9293903199 -11.9294063504 -11.9294063504 Force two-norm initial, final = 0.0484959 1.125e-06 Force max component initial, final = 0.0340743 8.95059e-07 Final line search alpha, max atom move = 1 8.95059e-07 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67975 | 0.67975 | 0.67975 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 3.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.07 Other | | 0.1001 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387123 -11.927107 -11.927107 25.00912 78.948108 -71.036214 67.115465 -11.927107 0 1387200 -11.927175 -11.927175 -0.37428276 -0.57265462 -0.43905382 -0.11113984 -11.927175 0 1387300 -11.927175 -11.927175 -0.17004941 -0.21946389 -0.17870127 -0.11198307 -11.927175 0 1387400 -11.927175 -11.927175 -0.138403 -0.17590336 -0.13324047 -0.10606519 -11.927175 0 1387500 -11.927175 -11.927175 -0.0012956756 -0.0011909046 -0.0011877243 -0.0015083978 -11.927175 0 1387507 -11.927175 -11.927175 -9.1679052e-05 -0.00037747166 -0.00014021639 0.00024265089 -11.927175 0 Loop time of 1.0091 on 1 procs for 384 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9271067738 -11.9271749325 -11.9271749325 Force two-norm initial, final = 0.0577592 5.18562e-07 Force max component initial, final = 0.035417 1.69317e-07 Final line search alpha, max atom move = 0.5 8.46586e-08 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82492 | 0.82492 | 0.82492 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 4.33 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.1399 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1387507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387507 -11.921283 -11.921283 64.399034 78.39357 -59.300199 174.10373 -11.921283 0 1387600 -11.921667 -11.921667 -0.77844857 -0.72762766 -0.38060133 -1.2271167 -11.921667 0 1387700 -11.921667 -11.921667 -0.17067549 -0.30901644 0.09203562 -0.29504564 -11.921667 0 1387800 -11.921667 -11.921667 -0.15123961 -0.20802491 -0.02075921 -0.22493473 -11.921667 0 1387900 -11.921667 -11.921667 0.0042952494 0.0075523608 0.00069990316 0.0046334842 -11.921667 0 1388000 -11.921667 -11.921667 0.00070290063 0.00033855492 0.0012317362 0.0005384108 -11.921667 0 1388100 -11.921667 -11.921667 -1.4483277e-06 -7.1831387e-06 5.0753651e-06 -2.2372097e-06 -11.921667 0 1388200 -11.921667 -11.921667 -2.0702074e-07 -1.5263365e-07 -2.5857066e-07 -2.0985792e-07 -11.921667 0 1388228 -11.921667 -11.921667 -4.6005828e-12 -6.3734891e-10 -1.3002433e-09 1.9237904e-09 -11.921667 0 Loop time of 1.9384 on 1 procs for 721 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9212833121 -11.9216672605 -11.9216672605 Force two-norm initial, final = 0.0954624 5.82517e-12 Force max component initial, final = 0.0781137 1.41817e-12 Final line search alpha, max atom move = 0.5 7.09084e-13 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6655 | 1.6655 | 1.6655 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07344 | 0.07344 | 0.07344 | 0.0 | 3.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.04 Other | | 0.1984 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1388228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388228 -11.912601 -11.912601 98.707116 67.314384 -44.79925 273.60621 -11.912601 0 1388300 -11.913474 -11.913474 2.8921499 17.253954 -2.3219595 -6.2555445 -11.913474 0 1388400 -11.91348 -11.91348 0.56653325 0.8714615 0.93928039 -0.11114214 -11.91348 0 1388500 -11.91348 -11.91348 0.039839208 0.015437583 0.08622068 0.01785936 -11.91348 0 1388600 -11.91348 -11.91348 -0.00053110804 -0.00046894476 -0.00059387824 -0.00053050112 -11.91348 0 1388700 -11.91348 -11.91348 -2.7466842e-06 -2.4691405e-06 -5.0170087e-06 -7.5390341e-07 -11.91348 0 1388800 -11.91348 -11.91348 -2.0532612e-09 5.1460724e-09 -4.2761591e-09 -7.0296968e-09 -11.91348 0 1388814 -11.91348 -11.91348 -5.8860855e-10 -1.8280769e-09 -7.2156175e-11 1.344074e-10 -11.91348 0 Loop time of 1.26141 on 1 procs for 586 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9126012069 -11.9134797001 -11.9134797001 Force two-norm initial, final = 0.137763 9.43864e-13 Force max component initial, final = 0.122792 8.20785e-13 Final line search alpha, max atom move = 1 8.20785e-13 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.068 | 1.068 | 1.068 | 0.0 | 84.66 Neigh | 0.0081849 | 0.0081849 | 0.0081849 | 0.0 | 0.65 Comm | 0.048837 | 0.048837 | 0.048837 | 0.0 | 3.87 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.1356 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 6 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 : 1388814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388814 -11.90243 -11.90243 121.14803 50.656115 -30.300095 343.08807 -11.90243 0 1388900 -11.903721 -11.903721 0.15398512 1.1469899 -0.46973267 -0.21530191 -11.903721 0 1389000 -11.903731 -11.903731 -0.082951804 -0.10376365 -0.018830938 -0.12626083 -11.903731 0 1389100 -11.903731 -11.903731 -0.011425614 -0.0095114595 -0.0098334423 -0.01493194 -11.903731 0 1389200 -11.903731 -11.903731 -0.0012491325 -0.0068282948 0.0040549662 -0.00097406876 -11.903731 0 1389300 -11.903731 -11.903731 6.9922666e-05 9.7143337e-05 4.1135582e-05 7.1489078e-05 -11.903731 0 1389400 -11.903731 -11.903731 -3.4369702e-07 -1.7584231e-07 -4.1832228e-07 -4.3692647e-07 -11.903731 0 1389500 -11.903731 -11.903731 9.785678e-09 4.1774089e-09 2.7634057e-08 -2.4544322e-09 -11.903731 0 1389536 -11.903731 -11.903731 -2.44207e-09 -4.98022e-09 -5.3444255e-09 2.9984357e-09 -11.903731 0 Loop time of 1.38604 on 1 procs for 722 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9024296716 -11.9037310148 -11.9037310148 Force two-norm initial, final = 0.168472 3.56837e-12 Force max component initial, final = 0.154044 2.40107e-12 Final line search alpha, max atom move = 1 2.40107e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063645 | 0.063645 | 0.063645 | 0.0 | 4.59 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1414 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389536 -11.892008 -11.892008 129.7767 32.299286 -18.793792 375.82459 -11.892008 0 1389600 -11.893501 -11.893501 22.614514 33.459221 4.3982315 29.986089 -11.893501 0 1389700 -11.893514 -11.893514 1.1336046 1.7574719 1.203171 0.44017086 -11.893514 0 1389800 -11.893515 -11.893515 0.10730361 0.19995334 0.15294971 -0.030992202 -11.893515 0 1389900 -11.893515 -11.893515 -0.0027017582 0.014558285 -0.02670971 0.0040461499 -11.893515 0 1390000 -11.893515 -11.893515 0.0013803536 0.0041717091 0.0024651518 -0.0024958002 -11.893515 0 1390097 -11.893515 -11.893515 0.0029852327 -0.00063242154 -0.00035504129 0.0099431609 -11.893515 0 Loop time of 1.2767 on 1 procs for 561 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8920077495 -11.8935145841 -11.8935145841 Force two-norm initial, final = 0.182675 4.60268e-06 Force max component initial, final = 0.168837 4.46647e-06 Final line search alpha, max atom move = 1 4.46647e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 86.50 Neigh | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.16 Comm | 0.04825 | 0.04825 | 0.04825 | 0.0 | 3.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.04 Other | | 0.1213 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 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 : 1390097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390097 -11.882169 -11.882169 126.13895 13.909111 -10.781427 375.28915 -11.882169 0 1390100 -11.882619 -11.882619 166.80762 10.380338 -10.9712 501.01372 -11.882619 0 1390200 -11.883625 -11.883625 2.2304043 0.18387702 3.9764435 2.5308922 -11.883625 0 1390300 -11.883629 -11.883629 1.0271088 1.4950082 0.87536752 0.71095068 -11.883629 0 1390400 -11.883629 -11.883629 0.2788945 0.051279109 0.53165325 0.25375115 -11.883629 0 1390500 -11.88363 -11.88363 0.010245505 0.01282221 0.014147815 0.0037664887 -11.88363 0 1390600 -11.88363 -11.88363 -0.00090345225 0.00067091283 -0.0015882173 -0.0017930523 -11.88363 0 1390700 -11.88363 -11.88363 -1.8498203e-09 -6.1367475e-08 -6.0151588e-06 6.0709768e-06 -11.88363 0 1390800 -11.88363 -11.88363 -1.8798138e-08 -1.8150813e-08 -2.4148954e-08 -1.4094648e-08 -11.88363 0 1390899 -11.88363 -11.88363 -1.2321222e-09 -2.9837722e-09 -2.581982e-09 1.8693875e-09 -11.88363 0 Loop time of 2.56531 on 1 procs for 802 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 = -11.88216901 -11.8836296032 -11.8836296032 Force two-norm initial, final = 0.181544 2.23325e-12 Force max component initial, final = 0.168704 1.34231e-12 Final line search alpha, max atom move = 1 1.34231e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1713 | 2.1713 | 2.1713 | 0.0 | 84.64 Neigh | 0.036474 | 0.036474 | 0.036474 | 0.0 | 1.42 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 4.64 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.2375 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68510 ave 68510 max 68510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68510 Ave neighs/atom = 590.603 Neighbor list builds = 20 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 : 1390899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390899 -11.87324 -11.87324 116.99988 1.4438952 -5.6572386 355.21298 -11.87324 0 1390900 -11.873323 -11.873323 -86.740625 -92.583483 -90.448327 -77.190065 -11.873323 0 1391000 -11.874527 -11.874527 -0.1228573 -3.8662036 3.3915249 0.10610684 -11.874527 0 1391100 -11.874529 -11.874529 0.10939956 0.02267042 0.085995173 0.21953308 -11.874529 0 1391200 -11.874529 -11.874529 0.0034866621 -0.019383164 0.025342723 0.0045004281 -11.874529 0 1391300 -11.874529 -11.874529 0.0018474624 0.0036280313 0.0021904326 -0.00027607677 -11.874529 0 1391400 -11.874529 -11.874529 0.00050285208 0.00036889415 -0.00031773899 0.0014574011 -11.874529 0 1391500 -11.874529 -11.874529 -0.00037932107 -0.00041650423 -0.00066358776 -5.7871206e-05 -11.874529 0 1391563 -11.874529 -11.874529 -0.00040557395 -0.000346149 -0.00041922187 -0.00045135097 -11.874529 0 Loop time of 2.05386 on 1 procs for 664 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 = -11.8732401051 -11.8745290182 -11.8745290182 Force two-norm initial, final = 0.171395 3.59837e-07 Force max component initial, final = 0.159781 2.03016e-07 Final line search alpha, max atom move = 1 2.03016e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 81.47 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.28 Comm | 0.080872 | 0.080872 | 0.080872 | 0.0 | 3.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.04 Other | | 0.2931 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68154 ave 68154 max 68154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68154 Ave neighs/atom = 587.534 Neighbor list builds = 5 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 : 1391563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391563 -11.865372 -11.865372 106.39018 -3.4449236 -2.1549312 324.7704 -11.865372 0 1391600 -11.866394 -11.866394 -10.104922 -13.392029 -7.4676417 -9.4550955 -11.866394 0 1391700 -11.866438 -11.866438 -0.31459836 -1.1227522 0.69889713 -0.51994003 -11.866438 0 1391800 -11.866438 -11.866438 -0.1271317 -0.42900785 0.32725521 -0.27964247 -11.866438 0 1391900 -11.866438 -11.866438 0.031726925 -0.028272768 0.065581574 0.057871968 -11.866438 0 1392000 -11.866438 -11.866438 0.0013295512 0.0040562177 -0.0010869396 0.0010193756 -11.866438 0 1392100 -11.866438 -11.866438 -0.00071753541 -0.0024142567 0.001545324 -0.0012836734 -11.866438 0 1392200 -11.866438 -11.866438 9.1480349e-05 -0.00056194341 0.00079713748 3.9246971e-05 -11.866438 0 1392269 -11.866438 -11.866438 -1.5454634e-08 3.0366206e-06 -3.4474585e-06 3.6447394e-07 -11.866438 0 Loop time of 2.36335 on 1 procs for 706 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.865371732 -11.8664382962 -11.8664382962 Force two-norm initial, final = 0.156376 3.71584e-09 Force max component initial, final = 0.146177 1.5525e-09 Final line search alpha, max atom move = 0.5 7.7625e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9721 | 1.9721 | 1.9721 | 0.0 | 83.44 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 1.28 Comm | 0.095499 | 0.095499 | 0.095499 | 0.0 | 4.04 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.03 Other | | 0.2646 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 1392269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392269 -11.858604 -11.858604 92.643308 -9.0228799 0.33908042 286.61372 -11.858604 0 1392300 -11.85938 -11.85938 -12.322145 -37.841352 15.43216 -14.557244 -11.85938 0 1392400 -11.859435 -11.859435 0.9818107 0.80246726 1.2709041 0.8720607 -11.859435 0 1392500 -11.859435 -11.859435 0.31109381 0.23607148 0.15069716 0.54651278 -11.859435 0 1392600 -11.859435 -11.859435 0.26294383 0.37991381 0.005597216 0.40332045 -11.859435 0 1392700 -11.859435 -11.859435 -0.0044379559 0.012588518 -0.002647399 -0.023254986 -11.859435 0 1392800 -11.859435 -11.859435 -0.0013846835 0.0018761784 -0.002979302 -0.0030509268 -11.859435 0 1392900 -11.859435 -11.859435 -0.00020334631 -8.5768912e-05 -0.0003661533 -0.00015811672 -11.859435 0 1392979 -11.859435 -11.859435 -4.9547629e-09 1.3313596e-07 1.2042721e-07 -2.6842746e-07 -11.859435 0 Loop time of 2.20513 on 1 procs for 710 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8586042278 -11.8594353468 -11.8594353468 Force two-norm initial, final = 0.137851 1.15266e-09 Force max component initial, final = 0.129079 2.27595e-10 Final line search alpha, max atom move = 0.5 1.13797e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 84.19 Neigh | 0.025244 | 0.025244 | 0.025244 | 0.0 | 1.14 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 4.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.2196 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68146 ave 68146 max 68146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68146 Ave neighs/atom = 587.466 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 : 1392979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392979 -11.852888 -11.852888 77.556869 -12.427481 0.11038866 244.9877 -11.852888 0 1393000 -11.85343 -11.85343 -15.674139 -3.3991207 -38.299685 -5.3236118 -11.85343 0 1393100 -11.853502 -11.853502 0.0072358949 -0.16906505 0.069318172 0.12145456 -11.853502 0 1393200 -11.853502 -11.853502 0.2183885 0.26231162 -0.13954445 0.53239834 -11.853502 0 1393300 -11.853502 -11.853502 0.010308899 0.040120785 0.035488448 -0.044682536 -11.853502 0 1393400 -11.853502 -11.853502 0.0013830284 0.0017473332 0.002172952 0.00022879998 -11.853502 0 1393429 -11.853502 -11.853502 -0.00160598 -0.001865105 -0.0023924872 -0.00056034769 -11.853502 0 Loop time of 1.38409 on 1 procs for 450 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 = -11.8528879866 -11.8535022515 -11.8535022515 Force two-norm initial, final = 0.117827 2.23222e-06 Force max component initial, final = 0.110391 1.0785e-06 Final line search alpha, max atom move = 1 1.0785e-06 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 85.29 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 1.80 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 4.23 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.03 Other | | 0.1196 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 8 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 : 1393429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393429 -11.848157 -11.848157 64.053732 -12.838575 0.56211923 204.43765 -11.848157 0 1393500 -11.848586 -11.848586 1.0893015 -2.3502489 5.5813291 0.036824224 -11.848586 0 1393600 -11.848589 -11.848589 1.0749372 2.28919 2.2733135 -1.3376919 -11.848589 0 1393700 -11.848589 -11.848589 0.10894995 0.26702579 -0.012226581 0.072050651 -11.848589 0 1393800 -11.848589 -11.848589 0.0020098325 0.01632243 0.0055298185 -0.01582275 -11.848589 0 1393900 -11.848589 -11.848589 0.0012964342 0.0053389723 0.0009448346 -0.0023945042 -11.848589 0 1393924 -11.848589 -11.848589 -0.0010998317 -0.0013832449 -0.0035961988 0.0016799484 -11.848589 0 Loop time of 1.52619 on 1 procs for 495 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8481572334 -11.8485893533 -11.8485893533 Force two-norm initial, final = 0.0982944 1.98704e-06 Force max component initial, final = 0.0921622 1.62177e-06 Final line search alpha, max atom move = 1 1.62177e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.314 | 1.314 | 1.314 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053737 | 0.053737 | 0.053737 | 0.0 | 3.52 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.03 Other | | 0.1579 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68002 ave 68002 max 68002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68002 Ave neighs/atom = 586.224 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 : 1393924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393924 -11.844361 -11.844361 49.934034 -14.028664 -0.33655395 164.16732 -11.844361 0 1394000 -11.844644 -11.844644 4.0838768 5.8335238 -0.84649448 7.2646011 -11.844644 0 1394100 -11.844644 -11.844644 0.0091356421 -0.012301895 0.028439552 0.01126927 -11.844644 0 1394200 -11.844644 -11.844644 -0.0013526332 -0.0017172661 -0.001296807 -0.0010438264 -11.844644 0 1394279 -11.844644 -11.844644 -5.0562605e-09 1.012008e-07 -1.8548486e-07 6.911528e-08 -11.844644 0 Loop time of 1.07305 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8443612419 -11.8446443606 -11.8446443606 Force two-norm initial, final = 0.0790153 9.1568e-09 Force max component initial, final = 0.0740374 2.69697e-09 Final line search alpha, max atom move = 0.5 1.34849e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8498 | 0.8498 | 0.8498 | 0.0 | 79.19 Neigh | 0.0066383 | 0.0066383 | 0.0066383 | 0.0 | 0.62 Comm | 0.068671 | 0.068671 | 0.068671 | 0.0 | 6.40 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.03 Other | | 0.1475 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68066 ave 68066 max 68066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68066 Ave neighs/atom = 586.776 Neighbor list builds = 6 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 : 1394279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394279 -11.841446 -11.841446 38.685416 -10.389136 -0.18436733 126.62975 -11.841446 0 1394300 -11.841596 -11.841596 -2.9283994 -1.5964878 -12.71444 5.52573 -11.841596 0 1394400 -11.841615 -11.841615 -1.5439121 -2.2499637 -2.5620206 0.18024815 -11.841615 0 1394500 -11.841616 -11.841616 0.2005057 0.11370684 0.23667721 0.25113305 -11.841616 0 1394600 -11.841616 -11.841616 0.068847664 0.077469179 0.057748122 0.07132569 -11.841616 0 1394679 -11.841616 -11.841616 -0.00046197366 -0.0001984294 -0.00025420789 -0.0009332837 -11.841616 0 Loop time of 1.27654 on 1 procs for 400 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 = -11.8414457035 -11.8416159092 -11.8416159092 Force two-norm initial, final = 0.0608787 5.50764e-07 Force max component initial, final = 0.0571269 4.21037e-07 Final line search alpha, max atom move = 1 4.21037e-07 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 2.90 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.03 Other | | 0.1856 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394679 -11.839365 -11.839365 27.692861 -7.5132928 1.0560876 89.535789 -11.839365 0 1394700 -11.839442 -11.839442 -3.0667857 -11.302254 6.3268795 -4.2249825 -11.839442 0 1394800 -11.839453 -11.839453 -0.26950496 -0.35954465 -0.046155622 -0.40281461 -11.839453 0 1394900 -11.839453 -11.839453 -0.076581059 -0.1507578 -0.042873154 -0.036112229 -11.839453 0 1395000 -11.839453 -11.839453 -0.00011630136 -0.00035679206 0.0014794344 -0.0014715464 -11.839453 0 1395036 -11.839453 -11.839453 -7.8318298e-05 -6.5188211e-05 -8.9264842e-05 -8.0501842e-05 -11.839453 0 Loop time of 0.836328 on 1 procs for 357 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8393650701 -11.8394526893 -11.8394526893 Force two-norm initial, final = 0.0430621 2.23091e-07 Force max component initial, final = 0.0404028 6.28176e-08 Final line search alpha, max atom move = 0.5 3.14088e-08 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65459 | 0.65459 | 0.65459 | 0.0 | 78.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 4.36 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.04 Other | | 0.1448 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68162 ave 68162 max 68162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68162 Ave neighs/atom = 587.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395036 -11.838102 -11.838102 15.70853 -5.9637544 0.18195876 52.907387 -11.838102 0 1395100 -11.838134 -11.838134 0.19583572 0.77014239 -0.2749947 0.092359479 -11.838134 0 1395200 -11.838134 -11.838134 0.015803709 0.13813081 -0.16438797 0.07366829 -11.838134 0 1395300 -11.838134 -11.838134 0.012330052 0.013368604 -0.037575475 0.061197027 -11.838134 0 1395400 -11.838134 -11.838134 -0.0022409106 -0.0034049869 -0.0022890093 -0.0010287357 -11.838134 0 1395500 -11.838134 -11.838134 2.3917172e-05 3.6987996e-05 9.6603966e-06 2.5103124e-05 -11.838134 0 1395557 -11.838134 -11.838134 -1.5885299e-08 -2.1561268e-08 -6.1738019e-09 -1.9920827e-08 -11.838134 0 Loop time of 1.12293 on 1 procs for 521 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8381017099 -11.8381338159 -11.8381338159 Force two-norm initial, final = 0.0255769 1.37475e-11 Force max component initial, final = 0.0238788 9.73248e-12 Final line search alpha, max atom move = 1 9.73248e-12 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95934 | 0.95934 | 0.95934 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045137 | 0.045137 | 0.045137 | 0.0 | 4.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.05 Other | | 0.1178 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395557 -11.837621 -11.837621 7.2388992 0.0078881256 0.24216421 21.466645 -11.837621 0 1395600 -11.837625 -11.837625 0.46882361 0.58041598 0.33508375 0.4909711 -11.837625 0 1395700 -11.837626 -11.837626 -0.008111074 -0.02386346 0.083216861 -0.083686623 -11.837626 0 1395800 -11.837626 -11.837626 4.8229748e-05 4.8856103e-05 3.9375136e-05 5.6458005e-05 -11.837626 0 1395900 -11.837626 -11.837626 -1.3254854e-09 -6.0826984e-08 -8.2454819e-08 1.3930535e-07 -11.837626 0 1395912 -11.837626 -11.837626 2.2606267e-10 8.042807e-08 -4.9733368e-08 -3.0016515e-08 -11.837626 0 Loop time of 1.10231 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8376205117 -11.8376255181 -11.8376255181 Force two-norm initial, final = 0.0102572 8.35369e-11 Force max component initial, final = 0.00968966 3.63055e-11 Final line search alpha, max atom move = 0.5 1.81527e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90776 | 0.90776 | 0.90776 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049793 | 0.049793 | 0.049793 | 0.0 | 4.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.03 Other | | 0.1443 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395912 -11.83792 -11.83792 -4.544579 0.24976825 -1.1927611 -12.690744 -11.83792 0 1396000 -11.837921 -11.837921 0.069030088 0.20454472 0.031529965 -0.028984425 -11.837921 0 1396100 -11.837921 -11.837921 0.0090366647 0.014811705 0.011108039 0.0011902501 -11.837921 0 1396200 -11.837921 -11.837921 0.0093353476 0.012946676 0.00039721576 0.014662151 -11.837921 0 1396300 -11.837921 -11.837921 0.00019248937 0.0013000427 5.7477657e-05 -0.00078005222 -11.837921 0 1396345 -11.837921 -11.837921 -9.9152507e-06 -1.8411431e-05 -1.1253466e-05 -8.0854387e-08 -11.837921 0 Loop time of 1.32456 on 1 procs for 433 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.837919622 -11.8379213753 -11.8379213753 Force two-norm initial, final = 0.00607916 1.88486e-08 Force max component initial, final = 0.00572866 8.31074e-09 Final line search alpha, max atom move = 1 8.31074e-09 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073426 | 0.073426 | 0.073426 | 0.0 | 5.54 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.04 Other | | 0.164 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68130 ave 68130 max 68130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68130 Ave neighs/atom = 587.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396345 -11.839003 -11.839003 -14.39528 3.5916643 -1.9645565 -44.812949 -11.839003 0 1396400 -11.839026 -11.839026 -1.2857005 -3.5337415 -1.3051083 0.98174812 -11.839026 0 1396500 -11.839026 -11.839026 -0.36990893 -0.98138035 -0.42748644 0.29914001 -11.839026 0 1396600 -11.839026 -11.839026 -0.074888754 -0.017661381 0.054767483 -0.26177236 -11.839026 0 1396700 -11.839026 -11.839026 0.024823672 0.027348099 0.024661982 0.022460933 -11.839026 0 1396800 -11.839026 -11.839026 -0.00025922822 -0.00034485172 -0.00024464488 -0.00018818807 -11.839026 0 1396900 -11.839026 -11.839026 -0.00011120128 2.4734439e-05 -0.00025164716 -0.00010669113 -11.839026 0 1396932 -11.839026 -11.839026 -4.1804463e-05 -3.1869118e-05 -3.9513375e-05 -5.4030895e-05 -11.839026 0 Loop time of 1.79601 on 1 procs for 587 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 = -11.8390031836 -11.8390261407 -11.8390261407 Force two-norm initial, final = 0.0215169 8.46774e-08 Force max component initial, final = 0.0202281 2.43889e-08 Final line search alpha, max atom move = 1 2.43889e-08 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051113 | 0.051113 | 0.051113 | 0.0 | 2.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.1769 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396932 -11.840898 -11.840898 -22.674475 6.4345625 -0.49440236 -73.963584 -11.840898 0 1397000 -11.840962 -11.840962 0.17365676 -0.73872292 -3.0938149 4.3535081 -11.840962 0 1397100 -11.840964 -11.840964 -0.17280195 -0.51498447 0.22008546 -0.22350684 -11.840964 0 1397200 -11.840964 -11.840964 0.15092969 0.044593545 0.30093168 0.10726385 -11.840964 0 1397300 -11.840964 -11.840964 0.10940247 0.075695854 0.050204461 0.20230709 -11.840964 0 1397400 -11.840964 -11.840964 0.021013649 0.022187819 0.020480221 0.020372906 -11.840964 0 1397500 -11.840964 -11.840964 0.0027477499 0.0043189251 0.0042870444 -0.00036271976 -11.840964 0 1397600 -11.840964 -11.840964 4.6756039e-05 0.00029794065 0.00032400549 -0.00048167802 -11.840964 0 1397638 -11.840964 -11.840964 -2.6526099e-07 -6.0893292e-05 5.5780467e-05 4.3170422e-06 -11.840964 0 Loop time of 2.17114 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8408978605 -11.8409644731 -11.8409644731 Force two-norm initial, final = 0.0356366 1.07039e-07 Force max component initial, final = 0.0333831 2.7479e-08 Final line search alpha, max atom move = 0.5 1.37395e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8402 | 1.8402 | 1.8402 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058197 | 0.058197 | 0.058197 | 0.0 | 2.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.2718 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68114 ave 68114 max 68114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68114 Ave neighs/atom = 587.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397638 -11.843626 -11.843626 -33.030351 8.3157965 -0.60861206 -106.79824 -11.843626 0 1397700 -11.843761 -11.843761 6.4881235 4.8561331 1.4545342 13.153703 -11.843761 0 1397800 -11.843762 -11.843762 -1.0585375 -1.0467531 -1.2560453 -0.87281416 -11.843762 0 1397900 -11.843763 -11.843763 -0.49443682 -0.54112131 -0.56704615 -0.37514298 -11.843763 0 1398000 -11.843763 -11.843763 -0.041209616 -0.032008983 -0.18882524 0.097205376 -11.843763 0 1398100 -11.843763 -11.843763 -0.0035422597 -0.068453905 0.039656505 0.018170621 -11.843763 0 1398200 -11.843763 -11.843763 0.007512865 0.024143179 -0.0022386238 0.00063404019 -11.843763 0 1398300 -11.843763 -11.843763 -0.0033129358 -0.0057557897 -0.0015264916 -0.0026565259 -11.843763 0 1398344 -11.843763 -11.843763 8.7401011e-05 7.5426091e-05 0.00011391474 7.28622e-05 -11.843763 0 Loop time of 2.13871 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8436258113 -11.8437630501 -11.8437630501 Force two-norm initial, final = 0.0513041 3.31189e-07 Force max component initial, final = 0.0481949 6.32548e-08 Final line search alpha, max atom move = 0.5 3.16274e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8491 | 1.8491 | 1.8491 | 0.0 | 86.46 Neigh | 0.022105 | 0.022105 | 0.022105 | 0.0 | 1.03 Comm | 0.053173 | 0.053173 | 0.053173 | 0.0 | 2.49 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2134 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68082 ave 68082 max 68082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68082 Ave neighs/atom = 586.914 Neighbor list builds = 6 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 : 1398344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398344 -11.847228 -11.847228 -42.366009 10.134781 0.16872687 -137.40154 -11.847228 0 1398400 -11.847456 -11.847456 3.3892526 0.63279381 6.4433182 3.0916458 -11.847456 0 1398500 -11.84746 -11.84746 -0.7068019 -0.71646144 -0.98440879 -0.41953545 -11.84746 0 1398600 -11.84746 -11.84746 0.0020395611 0.0010457006 0.0014902369 0.0035827459 -11.84746 0 1398700 -11.84746 -11.84746 -9.7169332e-05 -8.6213953e-05 -1.1711028e-05 -0.00019358302 -11.84746 0 1398704 -11.84746 -11.84746 1.4121823e-06 4.5746279e-05 -2.5233611e-05 -1.6276121e-05 -11.84746 0 Loop time of 0.960653 on 1 procs for 360 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8472278244 -11.8474598605 -11.8474598605 Force two-norm initial, final = 0.0660145 3.14249e-08 Force max component initial, final = 0.0619905 2.06322e-08 Final line search alpha, max atom move = 0.5 1.03161e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80318 | 0.80318 | 0.80318 | 0.0 | 83.61 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 2.55 Comm | 0.054327 | 0.054327 | 0.054327 | 0.0 | 5.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.04 Other | | 0.07818 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68138 ave 68138 max 68138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68138 Ave neighs/atom = 587.397 Neighbor list builds = 8 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 : 1398704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398704 -11.851754 -11.851754 -51.802686 11.684052 0.12236226 -167.21447 -11.851754 0 1398800 -11.852104 -11.852104 -3.4302036 -3.7115416 -6.8701792 0.29110996 -11.852104 0 1398900 -11.852107 -11.852107 -0.18037222 -0.23321536 -0.14424207 -0.16365923 -11.852107 0 1399000 -11.852107 -11.852107 -0.12633464 -0.11444361 -0.31089426 0.046333969 -11.852107 0 1399100 -11.852107 -11.852107 0.023092611 0.032555788 0.0072423462 0.029479699 -11.852107 0 1399200 -11.852107 -11.852107 -0.00062210468 0.00060094327 -0.00013031264 -0.0023369447 -11.852107 0 1399300 -11.852107 -11.852107 -1.3440013e-05 1.9702867e-06 -1.510401e-06 -4.0779926e-05 -11.852107 0 1399400 -11.852107 -11.852107 -2.4580573e-08 -4.1925133e-08 3.8993762e-08 -7.0810347e-08 -11.852107 0 1399416 -11.852107 -11.852107 -6.8441162e-11 4.2650506e-10 -2.5151449e-09 1.8833163e-09 -11.852107 0 Loop time of 1.52947 on 1 procs for 712 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8517541848 -11.8521067333 -11.8521067333 Force two-norm initial, final = 0.0803866 6.89846e-12 Force max component initial, final = 0.0754179 1.56239e-12 Final line search alpha, max atom move = 0.5 7.81194e-13 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 83.59 Neigh | 0.016548 | 0.016548 | 0.016548 | 0.0 | 1.08 Comm | 0.069683 | 0.069683 | 0.069683 | 0.0 | 4.56 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.05 Other | | 0.1638 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68122 ave 68122 max 68122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68122 Ave neighs/atom = 587.259 Neighbor list builds = 15 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 : 1399416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399416 -11.857265 -11.857265 -61.781971 11.309038 0.35345724 -197.00841 -11.857265 0 1399500 -11.857755 -11.857755 1.1285371 -3.15607 7.6842898 -1.1426085 -11.857755 0 1399600 -11.857764 -11.857764 0.78831347 3.2815533 0.50085162 -1.4174645 -11.857764 0 1399700 -11.857765 -11.857765 0.45996294 0.4911618 0.90668733 -0.017960312 -11.857765 0 1399800 -11.857766 -11.857766 -6.956709e-05 0.011291534 -0.0017331929 -0.0097670419 -11.857766 0 1399900 -11.857766 -11.857766 -0.015864025 -0.015842478 -0.024288478 -0.0074611182 -11.857766 0 1400000 -11.857766 -11.857766 0.00033550719 0.00071331393 0.0010433335 -0.00075012581 -11.857766 0 1400100 -11.857766 -11.857766 5.3098964e-05 -7.4781741e-05 -0.00013009554 0.00036417417 -11.857766 0 1400123 -11.857766 -11.857766 7.3291456e-07 6.218261e-07 4.8116944e-07 1.0957481e-06 -11.857766 0 Loop time of 1.60053 on 1 procs for 707 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8572653498 -11.857765624 -11.857765624 Force two-norm initial, final = 0.0947046 2.02918e-08 Force max component initial, final = 0.0888221 5.09316e-09 Final line search alpha, max atom move = 0.5 2.54658e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3373 | 1.3373 | 1.3373 | 0.0 | 83.55 Neigh | 0.025214 | 0.025214 | 0.025214 | 0.0 | 1.58 Comm | 0.050176 | 0.050176 | 0.050176 | 0.0 | 3.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.187 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68170 ave 68170 max 68170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68170 Ave neighs/atom = 587.672 Neighbor list builds = 21 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 : 1400123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400123 -11.863805 -11.863805 -72.551926 8.3794991 0.18736285 -226.22264 -11.863805 0 1400200 -11.864469 -11.864469 19.415464 8.4470745 37.236797 12.562521 -11.864469 0 1400300 -11.864479 -11.864479 -0.0030157949 -0.028171169 -0.12406159 0.14318537 -11.864479 0 1400400 -11.864479 -11.864479 0.017437183 -0.098179637 0.079325285 0.0711659 -11.864479 0 1400500 -11.864479 -11.864479 -6.7240705e-06 -0.00063128159 0.00048051948 0.0001305899 -11.864479 0 Loop time of 1.3076 on 1 procs for 377 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8638051563 -11.8644789421 -11.8644789421 Force two-norm initial, final = 0.108722 1.00849e-06 Force max component initial, final = 0.101948 2.84326e-07 Final line search alpha, max atom move = 0.5 1.42163e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 81.32 Neigh | 0.041779 | 0.041779 | 0.041779 | 0.0 | 3.20 Comm | 0.050825 | 0.050825 | 0.050825 | 0.0 | 3.89 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.1511 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9172 ave 9172 max 9172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68186 ave 68186 max 68186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68186 Ave neighs/atom = 587.81 Neighbor list builds = 15 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 : 1400500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400500 -11.871407 -11.871407 -83.263727 4.5101354 0.73565251 -255.03697 -11.871407 0 1400600 -11.87227 -11.87227 -2.4089333 -3.8764645 -1.009533 -2.3408023 -11.87227 0 1400700 -11.872273 -11.872273 0.21246958 -0.7722564 1.0820402 0.32762491 -11.872273 0 1400800 -11.872274 -11.872274 -0.018178586 0.10667912 -0.27341604 0.11220116 -11.872274 0 1400900 -11.872274 -11.872274 -8.4950175e-05 0.0012235686 -0.0064736198 0.0049952007 -11.872274 0 1401000 -11.872274 -11.872274 9.2068696e-06 1.0240734e-05 3.860505e-05 -2.1225175e-05 -11.872274 0 1401100 -11.872274 -11.872274 1.2868838e-06 -1.9551913e-08 2.4131468e-06 1.4670567e-06 -11.872274 0 1401134 -11.872274 -11.872274 1.4740907e-07 6.9659062e-08 1.3598874e-07 2.3657939e-07 -11.872274 0 Loop time of 2.14166 on 1 procs for 634 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8714070729 -11.8722736192 -11.8722736192 Force two-norm initial, final = 0.122523 1.2874e-10 Force max component initial, final = 0.114875 1.06563e-10 Final line search alpha, max atom move = 1 1.06563e-10 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 85.86 Neigh | 0.012078 | 0.012078 | 0.012078 | 0.0 | 0.56 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 5.63 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.1692 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68250 ave 68250 max 68250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68250 Ave neighs/atom = 588.362 Neighbor list builds = 9 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 : 1401134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401134 -11.880049 -11.880049 -91.858886 -1.9954588 2.5886765 -276.16988 -11.880049 0 1401200 -11.881085 -11.881085 0.24088367 7.8765793 -5.8043686 -1.3495597 -11.881085 0 1401300 -11.881102 -11.881102 0.084668848 -0.18065719 0.043525273 0.39113846 -11.881102 0 1401400 -11.881102 -11.881102 0.002061911 0.0097318095 0.0064449396 -0.0099910161 -11.881102 0 1401500 -11.881102 -11.881102 -3.0069118e-05 -0.00010384894 2.3823665e-05 -1.0182081e-05 -11.881102 0 1401600 -11.881102 -11.881102 2.9439073e-06 -5.131994e-05 -8.1616043e-05 0.00014176771 -11.881102 0 1401621 -11.881102 -11.881102 5.488398e-08 -5.1956354e-07 -1.7216891e-06 2.4059046e-06 -11.881102 0 Loop time of 1.62539 on 1 procs for 487 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8800492931 -11.8811016216 -11.8811016216 Force two-norm initial, final = 0.132933 4.71197e-09 Force max component initial, final = 0.124322 1.08309e-09 Final line search alpha, max atom move = 0.5 5.41547e-10 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 83.13 Neigh | 0.040554 | 0.040554 | 0.040554 | 0.0 | 2.50 Comm | 0.08625 | 0.08625 | 0.08625 | 0.0 | 5.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.04 Other | | 0.1467 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68234 ave 68234 max 68234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68234 Ave neighs/atom = 588.224 Neighbor list builds = 16 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 : 1401621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401621 -11.889587 -11.889587 -97.89618 -9.1589983 6.7539856 -291.28353 -11.889587 0 1401700 -11.890781 -11.890781 3.1057326 1.608594 1.408727 6.2998769 -11.890781 0 1401800 -11.89079 -11.89079 -0.072583272 -0.28060182 0.19771409 -0.13486209 -11.89079 0 1401900 -11.89079 -11.89079 -0.0010202787 -0.012216269 0.0032333289 0.0059221041 -11.89079 0 1402000 -11.89079 -11.89079 -0.00094073949 -0.0014171476 3.7700919e-05 -0.0014427718 -11.89079 0 1402100 -11.89079 -11.89079 -0.00014865168 -0.0004025153 -1.2176261e-05 -3.1263463e-05 -11.89079 0 1402200 -11.89079 -11.89079 -5.8900739e-06 -1.7444772e-05 -6.7930892e-08 -1.5751884e-07 -11.89079 0 1402300 -11.89079 -11.89079 -2.5473475e-08 -2.1570776e-08 -6.3756619e-09 -4.8473988e-08 -11.89079 0 1402400 -11.89079 -11.89079 4.9326347e-09 5.0740276e-09 -6.0324226e-09 1.5756299e-08 -11.89079 0 1402480 -11.89079 -11.89079 1.0184792e-09 1.0227068e-09 1.4037775e-09 6.2895317e-10 -11.89079 0 Loop time of 2.042 on 1 procs for 859 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.8895873353 -11.890789626 -11.890789626 Force two-norm initial, final = 0.140526 9.49052e-13 Force max component initial, final = 0.131045 6.31176e-13 Final line search alpha, max atom move = 1 6.31176e-13 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6567 | 1.6567 | 1.6567 | 0.0 | 81.13 Neigh | 0.034464 | 0.034464 | 0.034464 | 0.0 | 1.69 Comm | 0.080853 | 0.080853 | 0.080853 | 0.0 | 3.96 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.2688 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 17 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 : 1402480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402480 -11.899676 -11.899676 -101.11546 -20.524822 12.308924 -295.13047 -11.899676 0 1402500 -11.900801 -11.900801 -40.512492 -120.61822 -9.7807483 8.8614927 -11.900801 0 1402600 -11.900939 -11.900939 -0.26057424 -3.3691829 0.5150187 2.0724414 -11.900939 0 1402700 -11.90094 -11.90094 -0.16525394 0.001509991 -0.34555243 -0.15171937 -11.90094 0 1402800 -11.90094 -11.90094 -0.0053242563 -0.030126597 0.026421174 -0.012267346 -11.90094 0 1402900 -11.90094 -11.90094 -0.00070358665 -0.0013395562 -0.0012806319 0.00050942821 -11.90094 0 1403000 -11.90094 -11.90094 -0.00022216661 -0.00030542491 -0.00029888249 -6.2192424e-05 -11.90094 0 1403069 -11.90094 -11.90094 0.00029977701 0.00078034883 0.0010417644 -0.00092278214 -11.90094 0 Loop time of 2.06315 on 1 procs for 589 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 = -11.8996755838 -11.9009402615 -11.9009402615 Force two-norm initial, final = 0.142936 7.35374e-07 Force max component initial, final = 0.132691 4.68094e-07 Final line search alpha, max atom move = 1 4.68094e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 79.49 Neigh | 0.068733 | 0.068733 | 0.068733 | 0.0 | 3.33 Comm | 0.07421 | 0.07421 | 0.07421 | 0.0 | 3.60 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.2794 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 27 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 : 1403069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403069 -11.909693 -11.909693 -98.304963 -34.675309 20.851949 -281.09153 -11.909693 0 1403100 -11.910775 -11.910775 2.6119566 1.9387538 1.0211506 4.8759655 -11.910775 0 1403200 -11.910862 -11.910862 0.041831375 0.057743877 0.066933422 0.00081682531 -11.910862 0 1403300 -11.910862 -11.910862 -0.011697226 -0.094340724 0.039561437 0.019687611 -11.910862 0 1403400 -11.910862 -11.910862 -0.00067619632 -0.00025755833 -0.00067508915 -0.0010959415 -11.910862 0 1403426 -11.910862 -11.910862 -0.00082815945 -0.00058052155 -0.0017531553 -0.00015080153 -11.910862 0 Loop time of 1.04193 on 1 procs for 357 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9096929562 -11.9108620486 -11.9108620486 Force two-norm initial, final = 0.137214 8.35149e-07 Force max component initial, final = 0.126299 7.8724e-07 Final line search alpha, max atom move = 1 7.8724e-07 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83366 | 0.83366 | 0.83366 | 0.0 | 80.01 Neigh | 0.064977 | 0.064977 | 0.064977 | 0.0 | 6.24 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 3.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Other | | 0.1037 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 14 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 : 1403426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403426 -11.918646 -11.918646 -88.155901 -50.85323 32.572438 -246.18691 -11.918646 0 1403500 -11.919512 -11.919512 -1.1822261 0.53117105 0.15256207 -4.2304115 -11.919512 0 1403600 -11.919526 -11.919526 0.37320776 0.76204605 -0.62749531 0.98507253 -11.919526 0 1403700 -11.919526 -11.919526 0.2204312 0.15421727 0.20688503 0.30019131 -11.919526 0 1403800 -11.919526 -11.919526 -0.001440634 0.00058784604 0.001222464 -0.0061322121 -11.919526 0 1403900 -11.919526 -11.919526 8.556031e-07 -1.7725908e-05 -2.5255669e-05 4.5548386e-05 -11.919526 0 1404000 -11.919526 -11.919526 1.4981911e-08 3.4120484e-08 3.6809586e-08 -2.5984336e-08 -11.919526 0 1404072 -11.919526 -11.919526 -8.1307126e-10 -8.683805e-10 -1.3784302e-09 -1.9240307e-10 -11.919526 0 Loop time of 1.20252 on 1 procs for 646 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 = -11.9186461978 -11.9195264952 -11.9195264952 Force two-norm initial, final = 0.122127 9.55114e-13 Force max component initial, final = 0.110551 6.18615e-13 Final line search alpha, max atom move = 1 6.18615e-13 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99435 | 0.99435 | 0.99435 | 0.0 | 82.69 Neigh | 0.023098 | 0.023098 | 0.023098 | 0.0 | 1.92 Comm | 0.048337 | 0.048337 | 0.048337 | 0.0 | 4.02 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.1359 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 18 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 : 1404072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404072 -11.925335 -11.925335 -66.449253 -69.417007 47.67952 -177.61027 -11.925335 0 1404100 -11.925755 -11.925755 -5.0096662 -22.934178 7.6917717 0.21340773 -11.925755 0 1404200 -11.925793 -11.925793 -0.042287326 -1.6241807 1.1074902 0.38982847 -11.925793 0 1404300 -11.925794 -11.925794 0.032412748 0.47097091 -0.19761511 -0.17611756 -11.925794 0 1404400 -11.925794 -11.925794 0.0028969662 -0.026756709 0.033142826 0.0023047822 -11.925794 0 1404500 -11.925794 -11.925794 -3.7599451e-05 -8.0457265e-05 -0.0016997447 0.0016674036 -11.925794 0 1404600 -11.925794 -11.925794 2.0749359e-06 -1.034933e-05 6.873295e-06 9.700843e-06 -11.925794 0 1404700 -11.925794 -11.925794 3.1681352e-08 8.1277151e-08 -6.219937e-08 7.5966274e-08 -11.925794 0 1404719 -11.925794 -11.925794 1.7521692e-09 -3.982643e-09 1.471409e-10 9.0920098e-09 -11.925794 0 Loop time of 1.56924 on 1 procs for 647 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 = -11.9253349868 -11.9257939075 -11.9257939075 Force two-norm initial, final = 0.09404 5.05829e-12 Force max component initial, final = 0.0797173 4.08119e-12 Final line search alpha, max atom move = 1 4.08119e-12 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 83.37 Neigh | 0.013389 | 0.013389 | 0.013389 | 0.0 | 0.85 Comm | 0.075675 | 0.075675 | 0.075675 | 0.0 | 4.82 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.171 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68810 ave 68810 max 68810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68810 Ave neighs/atom = 593.19 Neighbor list builds = 11 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 : 1404719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404719 -11.928763 -11.928763 -32.432445 -73.714109 63.888564 -87.471791 -11.928763 0 1404800 -11.928878 -11.928878 -2.3048746 -2.3290054 0.63384381 -5.2194623 -11.928878 0 1404900 -11.92888 -11.92888 -0.35097965 -0.088910667 -0.80474325 -0.15928502 -11.92888 0 1405000 -11.92888 -11.92888 -0.0021987688 -0.00053132613 -0.0033902443 -0.0026747359 -11.92888 0 1405074 -11.92888 -11.92888 9.800401e-09 -4.5756503e-06 -2.4984563e-06 7.1035078e-06 -11.92888 0 Loop time of 1.12714 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.928763467 -11.9288800221 -11.9288800221 Force two-norm initial, final = 0.0610275 1.99783e-08 Force max component initial, final = 0.0392468 3.99696e-09 Final line search alpha, max atom move = 0.5 1.99848e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96746 | 0.96746 | 0.96746 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053563 | 0.053563 | 0.053563 | 0.0 | 4.75 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.04 Other | | 0.1056 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405074 -11.9288 -11.9288 0.8998521 -75.204817 75.595725 2.3086476 -11.9288 0 1405100 -11.928809 -11.928809 0.013284942 -0.041782161 0.0040927703 0.077544216 -11.928809 0 1405200 -11.928809 -11.928809 -2.6964569e-05 -1.4242379e-05 -7.2308121e-05 5.6567937e-06 -11.928809 0 1405300 -11.928809 -11.928809 -8.2798959e-07 6.3218552e-08 -1.4202691e-06 -1.1269183e-06 -11.928809 0 1405393 -11.928809 -11.928809 -1.6784069e-09 -3.5962584e-10 -2.9971909e-09 -1.678404e-09 -11.928809 0 Loop time of 1.04238 on 1 procs for 319 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9287995276 -11.9288088715 -11.9288088715 Force two-norm initial, final = 0.0478495 1.62835e-12 Force max component initial, final = 0.0339129 1.3442e-12 Final line search alpha, max atom move = 1 1.3442e-12 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84562 | 0.84562 | 0.84562 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054103 | 0.054103 | 0.054103 | 0.0 | 5.19 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.03 Other | | 0.1422 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:56:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.91556 2.91556 2.91556 Created orthogonal box = (0 0 0) to (3.57082 2.06161 97.6314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76109 4.12323 5.0499 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 = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 1 1 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -11.701296 -11.701296 2346.6378 -185.21357 -185.21357 7410.3405 -11.701296 0 100 -11.88195 -11.88195 -17.691502 -114.77325 27.503983 34.194758 -11.88195 0 200 -11.883033 -11.883033 -0.37933755 4.7769937 -16.429786 10.51478 -11.883033 0 300 -11.883235 -11.883235 0.54027376 25.218045 -17.912024 -5.6851992 -11.883235 0 400 -11.883263 -11.883263 0.051931934 -0.28411415 0.049715942 0.39019401 -11.883263 0 500 -11.912619 -11.912619 99.515124 8.3263496 96.113718 194.10531 -11.912619 0 600 -11.920706 -11.920706 180.18653 82.870417 307.13219 150.55697 -11.920706 0 700 -11.923818 -11.923818 -11.893907 -39.231842 2.7556418 0.7944796 -11.923818 0 800 -11.924354 -11.924354 3.3287919 8.289966 13.011322 -11.314913 -11.924354 0 900 -11.926116 -11.926116 7.9776877 15.89415 14.294718 -6.2558054 -11.926116 0 1000 -11.926444 -11.926444 -11.295494 -18.564135 -11.622822 -3.6995256 -11.926444 0 1100 -11.926479 -11.926479 11.157588 12.418673 9.1978319 11.856259 -11.926479 0 1200 -11.926493 -11.926493 0.52324309 -1.9324361 6.2664724 -2.764307 -11.926493 0 1300 -11.9265 -11.9265 0.63775328 3.2364755 -1.1742899 -0.14892575 -11.9265 0 1400 -11.926503 -11.926503 -0.023107276 1.6115718 -0.97062301 -0.71027064 -11.926503 0 1500 -11.926508 -11.926508 -1.9041029 -1.7800758 -1.3947108 -2.5375221 -11.926508 0 1600 -11.92651 -11.92651 0.029696954 -0.088892198 0.029900184 0.14808288 -11.92651 0 1700 -11.92651 -11.92651 0.022766696 -0.28463152 -0.1236872 0.4766188 -11.92651 0 1800 -11.92651 -11.92651 0.10182522 0.0069579095 0.1620143 0.13650346 -11.92651 0 1900 -11.92651 -11.92651 -0.096475828 -0.035876416 -0.25848493 0.004933865 -11.92651 0 2000 -11.92651 -11.92651 -0.074097234 0.0024850873 -0.13711874 -0.087658045 -11.92651 0 2100 -11.92651 -11.92651 0.002446361 0.0050649269 0.0060031146 -0.0037289586 -11.92651 0 2125 -11.92651 -11.92651 5.708832e-06 -8.630899e-05 0.00012357637 -2.0140886e-05 -11.92651 0 Loop time of 7.86497 on 1 procs for 2125 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7012961661 -11.9265104943 -11.9265104943 Force two-norm initial, final = 3.86755 2.89608e-07 Force max component initial, final = 3.32424 5.53193e-08 Final line search alpha, max atom move = 0.5 2.76597e-08 Iterations, force evaluations = 2125 4242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1649 | 6.1649 | 6.1649 | 0.0 | 78.38 Neigh | 0.6051 | 0.6051 | 0.6051 | 0.0 | 7.69 Comm | 0.29379 | 0.29379 | 0.29379 | 0.0 | 3.74 Output | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8006 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 211 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 -11.699969 -11.699969 2334.6857 486.96023 -837.80109 7354.8979 -11.699969 0 2200 -11.877793 -11.877793 -14.738227 11.128161 -47.267869 -8.0749741 -11.877793 0 2300 -11.879498 -11.879498 -31.643374 -2.2554834 -120.25944 27.584801 -11.879498 0 2400 -11.908391 -11.908391 397.34657 56.861014 122.80276 1012.3759 -11.908391 0 2500 -11.920685 -11.920685 15.902179 -21.527893 59.081482 10.15295 -11.920685 0 2600 -11.925476 -11.925476 -33.928387 -0.45149452 -11.947772 -89.385895 -11.925476 0 2700 -11.927213 -11.927213 2.8058294 -0.24524327 -0.78759361 9.450325 -11.927213 0 2800 -11.927849 -11.927849 -10.936641 14.359684 -26.441777 -20.727832 -11.927849 0 2900 -11.928265 -11.928265 -1.6572341 -3.1126882 -0.38463304 -1.474381 -11.928265 0 3000 -11.928591 -11.928591 -8.2179018 -20.632679 -18.819083 14.798057 -11.928591 0 3100 -11.928976 -11.928976 2.8840523 4.3167498 0.015523111 4.3198838 -11.928976 0 3200 -11.9292 -11.9292 1.312659 12.53196 -1.9804185 -6.6135649 -11.9292 0 3300 -11.929204 -11.929204 -1.0431552 -1.4410052 -0.22108893 -1.4673713 -11.929204 0 3400 -11.929204 -11.929204 1.032423 1.5049357 0.3419739 1.2503594 -11.929204 0 3500 -11.929205 -11.929205 0.10224874 0.10788741 0.12569809 0.073160708 -11.929205 0 3600 -11.929205 -11.929205 -0.042601546 -0.050958225 -0.033236442 -0.043609973 -11.929205 0 3700 -11.929205 -11.929205 -0.0049008149 -0.019887815 -0.0019353388 0.0071207089 -11.929205 0 3800 -11.929205 -11.929205 -6.2896232e-05 0.0011318535 -0.0080662065 0.0067456643 -11.929205 0 3900 -11.929205 -11.929205 -0.010795531 -0.0047130698 -0.025318761 -0.0023547614 -11.929205 0 4000 -11.929205 -11.929205 -2.4654956e-05 -0.00027148845 -0.00024281958 0.00044034317 -11.929205 0 4100 -11.929205 -11.929205 -4.236697e-05 -0.001169161 -6.6025526e-05 0.0011080856 -11.929205 0 4200 -11.929205 -11.929205 -6.1908483e-06 -2.1564974e-05 -7.5818762e-06 1.0574306e-05 -11.929205 0 4300 -11.929205 -11.929205 -7.127036e-05 -6.9647195e-05 -7.9342834e-05 -6.4821051e-05 -11.929205 0 4400 -11.929205 -11.929205 8.7182765e-07 6.2331794e-06 -2.8439703e-07 -3.3332995e-06 -11.929205 0 4500 -11.929205 -11.929205 2.6574336e-06 1.5881582e-06 5.6154008e-07 5.8226024e-06 -11.929205 0 4535 -11.929205 -11.929205 7.692726e-09 7.1469402e-07 -1.5206339e-07 -5.3955245e-07 -11.929205 0 Loop time of 7.97633 on 1 procs for 2410 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 = -11.6999687503 -11.9292045204 -11.9292045204 Force two-norm initial, final = 3.85509 4.52003e-10 Force max component initial, final = 3.29983 3.19895e-10 Final line search alpha, max atom move = 1 3.19895e-10 Iterations, force evaluations = 2410 4811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1899 | 6.1899 | 6.1899 | 0.0 | 77.60 Neigh | 0.42006 | 0.42006 | 0.42006 | 0.0 | 5.27 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 4.39 Output | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.015 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 224 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 : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -11.929166 -11.929166 0.42003666 -12.352898 12.497468 1.1155402 -11.929166 0 4600 -11.929166 -11.929166 -0.0088788871 -0.007334476 -0.0077082062 -0.011593979 -11.929166 0 4639 -11.929166 -11.929166 0.0011671056 -0.0065902035 0.0010024666 0.0090890535 -11.929166 0 Loop time of 0.383814 on 1 procs for 104 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9291660929 -11.929166362 -11.929166362 Force two-norm initial, final = 0.00790157 5.08965e-06 Force max component initial, final = 0.00560639 4.07736e-06 Final line search alpha, max atom move = 1 4.07736e-06 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31349 | 0.31349 | 0.31349 | 0.0 | 81.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 6.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.04 Other | | 0.04679 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4639 -11.929054 -11.929054 1.2281565 -12.214969 12.634477 3.2649615 -11.929054 0 4700 -11.929055 -11.929055 0.11979049 0.04815937 0.22115103 0.090061068 -11.929055 0 4800 -11.929055 -11.929055 0.00046056554 -0.0043810333 0.0032907719 0.002471958 -11.929055 0 4900 -11.929055 -11.929055 -5.1887505e-05 -5.4456754e-05 -7.3063968e-05 -2.8141792e-05 -11.929055 0 4952 -11.929055 -11.929055 -9.8956059e-07 4.7895184e-06 -6.8739468e-06 -8.8425346e-07 -11.929055 0 Loop time of 1.15605 on 1 procs for 313 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 = -11.9290541306 -11.9290545268 -11.9290545268 Force two-norm initial, final = 0.00804196 4.02915e-09 Force max component initial, final = 0.00566786 3.08355e-09 Final line search alpha, max atom move = 1 3.08355e-09 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8948 | 0.8948 | 0.8948 | 0.0 | 77.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066691 | 0.066691 | 0.066691 | 0.0 | 5.77 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.04 Other | | 0.1941 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4952 -11.928873 -11.928873 1.9903463 -12.03972 12.735312 5.2754469 -11.928873 0 5000 -11.928873 -11.928873 -0.17761612 -0.032154092 -0.25099603 -0.24969823 -11.928873 0 5100 -11.928873 -11.928873 -0.00010842376 0.0030129507 0.0016737349 -0.0050119569 -11.928873 0 5148 -11.928873 -11.928873 0.0018037755 -3.0957486e-05 -3.6143875e-05 0.0054784279 -11.928873 0 Loop time of 0.780416 on 1 procs for 196 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 = -11.928872594 -11.9288732221 -11.9288732221 Force two-norm initial, final = 0.00827042 2.71999e-06 Force max component initial, final = 0.00571313 2.45764e-06 Final line search alpha, max atom move = 1 2.45764e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7034 | 0.7034 | 0.7034 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014578 | 0.014578 | 0.014578 | 0.0 | 1.87 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.03 Other | | 0.0621 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5148 -11.928626 -11.928626 2.7088018 -11.849453 12.803175 7.1726838 -11.928626 0 5200 -11.928627 -11.928627 0.27707747 0.13570069 0.53730013 0.15823158 -11.928627 0 5300 -11.928627 -11.928627 0.038617557 0.05000313 0.02128649 0.04456305 -11.928627 0 5400 -11.928627 -11.928627 0.0094836044 0.002327072 0.021082026 0.0050417152 -11.928627 0 5418 -11.928627 -11.928627 0.0010991221 0.001022936 0.00099642177 0.0012780086 -11.928627 0 Loop time of 1.00013 on 1 procs for 270 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 = -11.9286259819 -11.9286269262 -11.9286269262 Force two-norm initial, final = 0.00856866 1.29232e-06 Force max component initial, final = 0.00574363 5.73324e-07 Final line search alpha, max atom move = 1 5.73324e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 81.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 7.39 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.03 Other | | 0.1064 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5418 -11.928319 -11.928319 3.3756343 -11.638811 12.838581 8.9271327 -11.928319 0 5500 -11.92832 -11.92832 0.047775826 0.044483693 0.074928631 0.023915154 -11.92832 0 5600 -11.92832 -11.92832 0.00020862258 0.00042999808 0.00025414697 -5.8277324e-05 -11.92832 0 5700 -11.92832 -11.92832 2.1569456e-05 1.4984257e-06 2.4945842e-05 3.8264102e-05 -11.92832 0 5773 -11.92832 -11.92832 5.4017708e-10 -1.5022108e-09 1.8294212e-09 1.2933208e-09 -11.92832 0 Loop time of 1.35025 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9283189956 -11.9283203174 -11.9283203174 Force two-norm initial, final = 0.00890496 3.42456e-11 Force max component initial, final = 0.00575958 1.12166e-11 Final line search alpha, max atom move = 0.5 5.60829e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025967 | 0.025967 | 0.025967 | 0.0 | 1.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.04 Other | | 0.1263 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5773 -11.927956 -11.927956 3.9912841 -11.41339 12.839315 10.547927 -11.927956 0 5800 -11.927958 -11.927958 -0.083960096 0.051865313 -0.15781338 -0.14593222 -11.927958 0 5900 -11.927958 -11.927958 -0.0035947245 -0.0072616791 0.0059856275 -0.0095081219 -11.927958 0 6000 -11.927958 -11.927958 -0.0017847051 -0.0044348866 -0.002172521 0.0012532925 -11.927958 0 6081 -11.927958 -11.927958 0.0002591126 0.00030181159 0.00040602759 6.9498636e-05 -11.927958 0 Loop time of 1.18671 on 1 procs for 308 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.927956465 -11.9279582059 -11.9279582059 Force two-norm initial, final = 0.0092588 2.60856e-07 Force max component initial, final = 0.00576 1.82149e-07 Final line search alpha, max atom move = 1 1.82149e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 1.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.04 Other | | 0.1563 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6081 -11.927543 -11.927543 4.556495 -11.172093 12.809918 12.03166 -11.927543 0 6100 -11.927545 -11.927545 -0.08159644 0.15614832 -0.12494168 -0.27599597 -11.927545 0 6200 -11.927545 -11.927545 -0.018637155 0.013037133 -0.028900819 -0.04004778 -11.927545 0 6300 -11.927545 -11.927545 -0.002619439 -0.0043321075 0.0006118941 -0.0041381036 -11.927545 0 6400 -11.927545 -11.927545 -1.034314e-05 1.8963422e-05 7.9359935e-06 -5.7928837e-05 -11.927545 0 6444 -11.927545 -11.927545 1.8817344e-09 -1.7052801e-07 1.6260863e-07 1.3564591e-08 -11.927545 0 Loop time of 1.28478 on 1 procs for 363 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9275432872 -11.9275454704 -11.9275454704 Force two-norm initial, final = 0.0096126 2.64394e-09 Force max component initial, final = 0.00574692 5.65173e-10 Final line search alpha, max atom move = 0.5 2.82586e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040939 | 0.040939 | 0.040939 | 0.0 | 3.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.04 Other | | 0.1014 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6444 -11.927084 -11.927084 5.0689899 -10.919016 12.749485 13.3765 -11.927084 0 6500 -11.927087 -11.927087 0.02683806 -0.057486186 0.26345328 -0.12545291 -11.927087 0 6600 -11.927087 -11.927087 0.00022434673 0.010691668 -0.011884348 0.0018657203 -11.927087 0 6700 -11.927087 -11.927087 0.00031204939 -0.00015679095 -0.00021363765 0.0013065768 -11.927087 0 6799 -11.927087 -11.927087 -3.6445947e-08 8.4019278e-08 -8.5802625e-07 6.6466914e-07 -11.927087 0 Loop time of 1.35759 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.927084369 -11.9270870007 -11.9270870007 Force two-norm initial, final = 0.0099522 1.70934e-08 Force max component initial, final = 0.00600123 3.44749e-09 Final line search alpha, max atom move = 0.5 1.72374e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1083 | 1.1083 | 1.1083 | 0.0 | 81.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066232 | 0.066232 | 0.066232 | 0.0 | 4.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.1825 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6799 -11.926585 -11.926585 5.5297049 -10.655295 12.660742 14.583667 -11.926585 0 6800 -11.926585 -11.926585 -5.5669536 -6.9537776 -3.4505323 -6.296551 -11.926585 0 6900 -11.926588 -11.926588 -0.00084969645 0.0013599799 -0.040810908 0.036901839 -11.926588 0 7000 -11.926588 -11.926588 0.047365823 0.054762847 0.063846316 0.023488306 -11.926588 0 7100 -11.926588 -11.926588 -0.00040657078 0.00052317377 -0.00091495494 -0.00082793116 -11.926588 0 7154 -11.926588 -11.926588 1.2327896e-07 3.0867374e-06 -6.5035784e-07 -2.0665426e-06 -11.926588 0 Loop time of 1.20836 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9265845743 -11.9265876459 -11.9265876459 Force two-norm initial, final = 0.0102677 6.09002e-08 Force max component initial, final = 0.00654297 1.1874e-08 Final line search alpha, max atom move = 0.5 5.93702e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02367 | 0.02367 | 0.02367 | 0.0 | 1.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.0862 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7154 -11.926049 -11.926049 5.9390256 -10.383115 12.544927 15.655265 -11.926049 0 7200 -11.926052 -11.926052 0.3189806 0.67409721 0.70742111 -0.42457654 -11.926052 0 7300 -11.926052 -11.926052 -0.0071281452 0.0077018632 -0.0055272006 -0.023559098 -11.926052 0 7400 -11.926052 -11.926052 -0.0061324941 0.0034561508 -0.010693973 -0.01115966 -11.926052 0 7500 -11.926052 -11.926052 -0.00011763483 -0.00012403229 -0.00016743463 -6.1437571e-05 -11.926052 0 7509 -11.926052 -11.926052 -4.293847e-06 9.8645838e-06 -2.8596625e-05 5.8505003e-06 -11.926052 0 Loop time of 0.982623 on 1 procs for 355 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9260486801 -11.9260521709 -11.9260521709 Force two-norm initial, final = 0.0105518 5.0266e-08 Force max component initial, final = 0.00702392 1.28302e-08 Final line search alpha, max atom move = 0.5 6.41508e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87547 | 0.87547 | 0.87547 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 2.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.04 Other | | 0.08558 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7509 -11.925481 -11.925481 6.2980055 -10.104189 12.403735 16.594471 -11.925481 0 7600 -11.925485 -11.925485 -0.0054774672 -0.00068202163 -0.024288219 0.0085378385 -11.925485 0 7700 -11.925485 -11.925485 -0.00016975328 -0.0011392861 -0.00018728462 0.00081731089 -11.925485 0 7800 -11.925485 -11.925485 2.2319594e-06 -1.0573801e-05 1.3322473e-06 1.5937432e-05 -11.925485 0 7900 -11.925485 -11.925485 4.8005583e-08 -5.9475596e-09 2.789692e-08 1.2206739e-07 -11.925485 0 8000 -11.925485 -11.925485 1.1053384e-08 1.8575235e-08 1.3163855e-09 1.3268531e-08 -11.925485 0 8039 -11.925485 -11.925485 9.2221804e-09 6.4671686e-09 7.7934975e-09 1.3405875e-08 -11.925485 0 Loop time of 1.19057 on 1 procs for 530 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9254813393 -11.9254852184 -11.9254852184 Force two-norm initial, final = 0.0107996 8.41631e-12 Force max component initial, final = 0.00744551 6.01482e-12 Final line search alpha, max atom move = 1 6.01482e-12 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98899 | 0.98899 | 0.98899 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 2.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.05 Other | | 0.1688 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 8039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039 -11.924887 -11.924887 7.0364262 -8.8148069 12.45427 17.469816 -11.924887 0 8100 -11.924892 -11.924892 0.1186426 0.14766487 -0.274504 0.48276691 -11.924892 0 8200 -11.924892 -11.924892 0.022680621 0.10198653 0.010590345 -0.04453501 -11.924892 0 8300 -11.924892 -11.924892 0.00016251246 0.00017011481 -0.00054315529 0.00086057785 -11.924892 0 8400 -11.924892 -11.924892 -2.1438757e-09 4.775046e-07 5.9860347e-07 -1.0825397e-06 -11.924892 0 8401 -11.924892 -11.924892 -2.1438757e-09 4.775046e-07 5.9860347e-07 -1.0825397e-06 -11.924892 0 Loop time of 1.113 on 1 procs for 362 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9248874117 -11.9248916571 -11.9248916571 Force two-norm initial, final = 0.0109091 1.586e-09 Force max component initial, final = 0.00783849 4.85719e-10 Final line search alpha, max atom move = 0.5 2.42859e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95794 | 0.95794 | 0.95794 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052135 | 0.052135 | 0.052135 | 0.0 | 4.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.04 Other | | 0.1024 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 8401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8401 -11.924271 -11.924271 6.8671524 -9.5391776 12.049558 18.091077 -11.924271 0 8500 -11.924276 -11.924276 0.00033427241 -0.037426925 0.1110797 -0.072649956 -11.924276 0 8600 -11.924276 -11.924276 0.00015731496 0.00020127801 0.00017526162 9.5405254e-05 -11.924276 0 8700 -11.924276 -11.924276 7.1022442e-06 4.2805894e-06 6.7741231e-06 1.025202e-05 -11.924276 0 8760 -11.924276 -11.924276 -3.9896075e-09 3.365967e-10 1.2958832e-08 -2.5264251e-08 -11.924276 0 Loop time of 1.07279 on 1 procs for 359 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.924271327 -11.9242758613 -11.9242758613 Force two-norm initial, final = 0.0111757 2.04748e-10 Force max component initial, final = 0.00811751 5.59112e-11 Final line search alpha, max atom move = 0.5 2.79556e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90928 | 0.90928 | 0.90928 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 4.08 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.1193 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8760 -11.923638 -11.923638 8.366895 -7.199199 11.91471 20.385174 -11.923638 0 8800 -11.923643 -11.923643 -0.33424937 0.6460832 -0.54654612 -1.1022852 -11.923643 0 8900 -11.923643 -11.923643 -0.0068162205 -0.026252718 -0.0096146404 0.015418697 -11.923643 0 9000 -11.923643 -11.923643 -0.0081495869 -0.014087691 -0.00695249 -0.0034085797 -11.923643 0 9100 -11.923643 -11.923643 -0.00036495849 -0.0013132536 -0.0012922173 0.0015105953 -11.923643 0 9123 -11.923643 -11.923643 2.8892059e-05 3.1528014e-05 2.7276201e-05 2.787196e-05 -11.923643 0 Loop time of 0.822719 on 1 procs for 363 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9236384183 -11.9236434907 -11.9236434907 Force two-norm initial, final = 0.0116232 1.31589e-07 Force max component initial, final = 0.00914717 3.43063e-08 Final line search alpha, max atom move = 0.5 1.71531e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68648 | 0.68648 | 0.68648 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 3.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.1095 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9123 -11.922992 -11.922992 7.2473103 -8.9620118 11.612228 19.091715 -11.922992 0 9200 -11.922997 -11.922997 0.048343081 0.36154582 -0.13207761 -0.084438973 -11.922997 0 9300 -11.922997 -11.922997 0.0042949749 0.00031687697 0.023357091 -0.010789043 -11.922997 0 9400 -11.922997 -11.922997 0.00021514383 5.5385924e-05 0.00012943839 0.00046060717 -11.922997 0 9466 -11.922997 -11.922997 0.00014110497 0.00026351558 0.00021359039 -5.379105e-05 -11.922997 0 Loop time of 0.6624 on 1 procs for 343 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 = -11.9229917357 -11.9229967308 -11.9229967308 Force two-norm initial, final = 0.0113769 1.65226e-07 Force max component initial, final = 0.00856711 1.18256e-07 Final line search alpha, max atom move = 1 1.18256e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56286 | 0.56286 | 0.56286 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030624 | 0.030624 | 0.030624 | 0.0 | 4.62 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.06843 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9466 -11.922334 -11.922334 7.3806535 -8.6693021 11.371527 19.439736 -11.922334 0 9500 -11.922339 -11.922339 -1.8900201 -1.747067 -2.0435015 -1.8794919 -11.922339 0 9600 -11.922339 -11.922339 -0.0078775078 0.01254251 -0.017730608 -0.018444426 -11.922339 0 9700 -11.922339 -11.922339 -0.023158186 -0.05289097 -0.017757682 0.0011740935 -11.922339 0 9794 -11.922339 -11.922339 0.000339855 0.0017384018 -0.0025939868 0.00187515 -11.922339 0 Loop time of 0.736548 on 1 procs for 328 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 = -11.922333847 -11.9223389997 -11.9223389997 Force two-norm initial, final = 0.0114205 1.66098e-06 Force max component initial, final = 0.00872358 1.16407e-06 Final line search alpha, max atom move = 1 1.16407e-06 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62381 | 0.62381 | 0.62381 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.71 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.05 Other | | 0.09228 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9794 -11.921669 -11.921669 8.3327024 -7.5174456 12.310397 20.205156 -11.921669 0 9800 -11.921673 -11.921673 3.2870959 1.5479333 6.9963799 1.3169745 -11.921673 0 9900 -11.921674 -11.921674 -0.012871772 0.031184813 -0.02754583 -0.042254299 -11.921674 0 10000 -11.921674 -11.921674 -0.00081712767 -0.0046593123 0.00078164927 0.0014262801 -11.921674 0 10100 -11.921674 -11.921674 -0.00013352645 6.679809e-05 -0.00023555438 -0.00023182306 -11.921674 0 10149 -11.921674 -11.921674 -3.3335915e-08 1.2908135e-07 -6.494025e-07 4.2031341e-07 -11.921674 0 Loop time of 0.748051 on 1 procs for 355 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9216690417 -11.9216744432 -11.9216744432 Force two-norm initial, final = 0.0117369 1.55605e-08 Force max component initial, final = 0.00906738 3.20386e-09 Final line search alpha, max atom move = 0.5 1.60193e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63506 | 0.63506 | 0.63506 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 4.31 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.06 Other | | 0.08021 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 10149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10149 -11.921001 -11.921001 7.5266937 -8.0857335 10.835528 19.830286 -11.921001 0 10200 -11.921006 -11.921006 0.32572594 0.36346112 0.39806725 0.21564945 -11.921006 0 10300 -11.921006 -11.921006 0.020285275 0.094336947 -0.03468488 0.0012037568 -11.921006 0 10400 -11.921006 -11.921006 -0.0019601414 -0.004719947 -0.00020391704 -0.00095656004 -11.921006 0 10500 -11.921006 -11.921006 5.8706967e-05 0.00010510216 3.0633944e-05 4.0384797e-05 -11.921006 0 10508 -11.921006 -11.921006 -5.8044785e-08 -3.4421749e-06 -2.9088146e-06 6.1768552e-06 -11.921006 0 Loop time of 0.639484 on 1 procs for 359 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9210008333 -11.92100636 -11.92100636 Force two-norm initial, final = 0.0113861 7.95118e-09 Force max component initial, final = 0.0088995 2.77205e-09 Final line search alpha, max atom move = 0.5 1.38603e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54865 | 0.54865 | 0.54865 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.06732 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 10508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10508 -11.920333 -11.920333 7.5409476 -7.7920665 10.542295 19.872614 -11.920333 0 10600 -11.920339 -11.920339 0.025209903 0.028765588 0.024466848 0.022397274 -11.920339 0 10700 -11.920339 -11.920339 -2.7654255e-05 4.4096731e-05 -0.00028591826 0.00015885876 -11.920339 0 10704 -11.920339 -11.920339 0.00039769045 0.00050831451 0.00027187437 0.00041288248 -11.920339 0 Loop time of 0.398778 on 1 procs for 196 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 = -11.9203332017 -11.9203385268 -11.9203385268 Force two-norm initial, final = 0.0113061 4.37923e-07 Force max component initial, final = 0.00891887 2.28147e-07 Final line search alpha, max atom move = 1 2.28147e-07 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32318 | 0.32318 | 0.32318 | 0.0 | 81.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035781 | 0.035781 | 0.035781 | 0.0 | 8.97 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.06 Other | | 0.03954 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 10704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10704 -11.919667 -11.919667 9.2511061 -6.572652 10.347699 23.978272 -11.919667 0 10800 -11.919673 -11.919673 -0.039643424 -0.028335715 -0.064623299 -0.025971259 -11.919673 0 10900 -11.919673 -11.919673 -0.021396389 0.0014712866 -0.053069788 -0.012590665 -11.919673 0 11000 -11.919673 -11.919673 -0.00063488518 0.0026399025 -0.0025487286 -0.0019958294 -11.919673 0 11069 -11.919673 -11.919673 -2.6222249e-06 -1.1144237e-05 -9.5159812e-06 1.2793543e-05 -11.919673 0 Loop time of 0.89937 on 1 procs for 365 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9196672929 -11.9196731905 -11.9196731905 Force two-norm initial, final = 0.0126515 8.39611e-08 Force max component initial, final = 0.0107619 1.75823e-08 Final line search alpha, max atom move = 0.5 8.79116e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77496 | 0.77496 | 0.77496 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 2.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.09891 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 11069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11069 -11.919008 -11.919008 7.4819439 -7.2104475 9.9418233 19.714456 -11.919008 0 11100 -11.919013 -11.919013 0.1087137 -1.4280544 0.33745516 1.4167404 -11.919013 0 11200 -11.919013 -11.919013 -0.014528028 0.10361886 -0.021054556 -0.12614839 -11.919013 0 11300 -11.919013 -11.919013 -0.0056087978 -0.071828323 0.021974716 0.033027213 -11.919013 0 11400 -11.919013 -11.919013 -0.00077546428 -0.0022562473 0.0056966563 -0.0057668019 -11.919013 0 11500 -11.919013 -11.919013 9.5705553e-05 0.00020406164 0.00041826444 -0.00033520942 -11.919013 0 11600 -11.919013 -11.919013 -5.2279183e-09 -7.2844543e-08 -5.6684069e-08 1.1384486e-07 -11.919013 0 11700 -11.919013 -11.919013 -1.0163417e-10 -3.7292583e-10 2.7193223e-10 -2.0390892e-10 -11.919013 0 11706 -11.919013 -11.919013 -8.9913311e-10 3.1049909e-10 -2.4742384e-09 -5.3365999e-10 -11.919013 0 Loop time of 1.09318 on 1 procs for 637 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 = -11.9190080187 -11.9190132362 -11.9190132362 Force two-norm initial, final = 0.0110497 1.18448e-12 Force max component initial, final = 0.0088486 1.11056e-12 Final line search alpha, max atom move = 1 1.11056e-12 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92171 | 0.92171 | 0.92171 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 3.84 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.1285 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 11706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11706 -11.918355 -11.918355 7.416354 -6.9277667 9.634106 19.542723 -11.918355 0 11800 -11.91836 -11.91836 0.021689154 0.018082505 0.0025406383 0.044444318 -11.91836 0 11900 -11.91836 -11.91836 -0.00028647085 -0.00018473139 -0.0003974527 -0.00027722847 -11.91836 0 12000 -11.91836 -11.91836 1.2164098e-06 2.1044239e-05 1.8336588e-07 -1.7578376e-05 -11.91836 0 12061 -11.91836 -11.91836 -2.2862488e-09 -9.1097226e-09 2.2570935e-08 -2.0319959e-08 -11.91836 0 Loop time of 0.718686 on 1 procs for 355 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9183547598 -11.9183598718 -11.9183598718 Force two-norm initial, final = 0.0108842 4.70374e-10 Force max component initial, final = 0.00877184 1.19003e-10 Final line search alpha, max atom move = 0.5 5.95014e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6125 | 0.6125 | 0.6125 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 3.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.05 Other | | 0.08177 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 12061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12061 -11.91771 -11.91771 7.3251494 -6.6478654 9.3194685 19.303845 -11.91771 0 12100 -11.917715 -11.917715 -0.035163371 -0.14805736 -0.018370656 0.060937898 -11.917715 0 12200 -11.917715 -11.917715 0.028311565 0.018419281 0.033797665 0.032717749 -11.917715 0 12300 -11.917715 -11.917715 0.0012848122 0.00096663368 0.0015986504 0.0012891525 -11.917715 0 12400 -11.917715 -11.917715 3.0304235e-05 7.6737426e-05 2.2331459e-05 -8.1561795e-06 -11.917715 0 12500 -11.917715 -11.917715 -8.3757711e-08 -8.8026562e-08 -7.5290562e-08 -8.795601e-08 -11.917715 0 12598 -11.917715 -11.917715 1.9599539e-09 2.9160277e-09 1.1106923e-09 1.8531416e-09 -11.917715 0 Loop time of 1.28336 on 1 procs for 537 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9177103407 -11.917715315 -11.917715315 Force two-norm initial, final = 0.0106906 1.63784e-12 Force max component initial, final = 0.00866493 1.30899e-12 Final line search alpha, max atom move = 1 1.30899e-12 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 82.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05207 | 0.05207 | 0.05207 | 0.0 | 4.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.17 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 12598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12598 -11.917077 -11.917077 7.2102828 -6.3708965 8.9989034 19.002842 -11.917077 0 12600 -11.917077 -11.917077 1.4113441 6.7206274 1.4225124 -3.9091077 -11.917077 0 12700 -11.917082 -11.917082 0.11102707 0.079678263 0.22318783 0.030215108 -11.917082 0 12800 -11.917082 -11.917082 -0.019106772 0.060179191 0.035028795 -0.1525283 -11.917082 0 12900 -11.917082 -11.917082 -0.0090891899 -0.0061036283 -0.010522247 -0.010641695 -11.917082 0 12959 -11.917082 -11.917082 0.00041845966 0.00030998618 0.00053490223 0.00041049055 -11.917082 0 Loop time of 0.929017 on 1 procs for 361 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 = -11.9170767943 -11.9170816026 -11.9170816026 Force two-norm initial, final = 0.0104708 4.12988e-07 Force max component initial, final = 0.00853012 2.40116e-07 Final line search alpha, max atom move = 1 2.40116e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77543 | 0.77543 | 0.77543 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 3.48 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.1207 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 12959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12959 -11.916456 -11.916456 7.0740166 -6.0966527 8.6738227 18.64488 -11.916456 0 13000 -11.916461 -11.916461 0.36562384 0.083227782 0.2828035 0.73084023 -11.916461 0 13100 -11.916461 -11.916461 0.017146752 0.024585927 0.040162424 -0.013308094 -11.916461 0 13200 -11.916461 -11.916461 0.0003036828 6.2380701e-05 0.00037235729 0.00047631042 -11.916461 0 13300 -11.916461 -11.916461 3.1837315e-06 -3.012472e-07 1.2749574e-05 -2.8971321e-06 -11.916461 0 13400 -11.916461 -11.916461 3.8789635e-07 4.3684799e-07 8.8234869e-07 -1.5550763e-07 -11.916461 0 13500 -11.916461 -11.916461 1.2543368e-08 3.2422859e-08 -1.0423382e-08 1.5630628e-08 -11.916461 0 13501 -11.916461 -11.916461 -2.4837907e-09 -1.672112e-08 -1.4305495e-08 2.3575242e-08 -11.916461 0 Loop time of 1.05158 on 1 procs for 542 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9164559837 -11.9164606009 -11.9164606009 Force two-norm initial, final = 0.0102272 1.47798e-11 Force max component initial, final = 0.00836973 1.05829e-11 Final line search alpha, max atom move = 1 1.05829e-11 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8861 | 0.8861 | 0.8861 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 3.38 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.129 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 13501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13501 -11.91585 -11.91585 7.7738141 -5.5010671 10.06713 18.75538 -11.91585 0 13600 -11.915855 -11.915855 -0.0010268315 -0.0067063861 -0.0096369832 0.013262875 -11.915855 0 13700 -11.915855 -11.915855 0.0001126713 0.0003148892 0.00015173963 -0.00012861494 -11.915855 0 13721 -11.915855 -11.915855 -5.42833e-06 -5.0064664e-05 1.74541e-05 1.6325574e-05 -11.915855 0 Loop time of 0.402125 on 1 procs for 220 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9158501837 -11.9158547287 -11.9158547287 Force two-norm initial, final = 0.0104368 5.93683e-08 Force max component initial, final = 0.00841962 2.24762e-08 Final line search alpha, max atom move = 0.5 1.12381e-08 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34177 | 0.34177 | 0.34177 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.54 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.06 Other | | 0.0458 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 13721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13721 -11.915261 -11.915261 6.7374369 -5.5559485 8.000648 17.767611 -11.915261 0 13800 -11.915265 -11.915265 0.0065660527 0.024700577 -0.023714961 0.018712542 -11.915265 0 13900 -11.915265 -11.915265 -2.8940033e-05 0.00071081047 -0.00035812406 -0.00043950651 -11.915265 0 14000 -11.915265 -11.915265 7.0344457e-07 5.4126999e-06 -6.5208676e-06 3.2185014e-06 -11.915265 0 14085 -11.915265 -11.915265 2.1807736e-07 2.359377e-07 1.9232645e-07 2.2596793e-07 -11.915265 0 Loop time of 1.05554 on 1 procs for 364 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9152607132 -11.9152648913 -11.9152648913 Force two-norm initial, final = 0.00966975 2.30652e-10 Force max component initial, final = 0.0079765 1.05926e-10 Final line search alpha, max atom move = 1 1.05926e-10 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93499 | 0.93499 | 0.93499 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 2.12 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.04 Other | | 0.0977 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14085 -11.914688 -11.914688 6.545502 -5.2914222 7.6644921 17.263436 -11.914688 0 14100 -11.914692 -11.914692 -3.7611107 -1.6916222 -5.9196471 -3.6720628 -11.914692 0 14200 -11.914692 -11.914692 -0.067997597 -0.027878334 0.020923073 -0.19703753 -11.914692 0 14300 -11.914692 -11.914692 0.00031658006 -0.016032113 0.0026906083 0.014291245 -11.914692 0 14400 -11.914692 -11.914692 0.00012020628 0.0008934276 -0.00022692057 -0.00030588819 -11.914692 0 14500 -11.914692 -11.914692 -0.00051172232 -0.00055467214 -0.00071551321 -0.00026498161 -11.914692 0 14600 -11.914692 -11.914692 -6.923845e-07 -2.7191032e-07 -9.2206977e-08 -1.7130362e-06 -11.914692 0 14608 -11.914692 -11.914692 1.7832047e-07 -4.0195386e-07 -3.7511153e-07 1.3120268e-06 -11.914692 0 Loop time of 1.30883 on 1 procs for 523 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 = -11.9146884992 -11.9146924364 -11.9146924364 Force two-norm initial, final = 0.00936421 6.42906e-10 Force max component initial, final = 0.00775041 5.8903e-10 Final line search alpha, max atom move = 1 5.8903e-10 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 80.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089494 | 0.089494 | 0.089494 | 0.0 | 6.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.04 Other | | 0.1715 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14608 -11.914135 -11.914135 7.6256177 -4.7234986 9.1255299 18.474822 -11.914135 0 14700 -11.914139 -11.914139 -0.16938977 -0.26173936 -0.18310152 -0.063328426 -11.914139 0 14800 -11.914139 -11.914139 -0.012314855 -0.01829159 -0.014659011 -0.0039939649 -11.914139 0 14900 -11.914139 -11.914139 -0.00021962539 0.0069653196 -0.0050677676 -0.0025564281 -11.914139 0 14963 -11.914139 -11.914139 -5.6871807e-06 -1.1388919e-05 -3.760556e-05 3.1932937e-05 -11.914139 0 Loop time of 0.917811 on 1 procs for 355 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9141353363 -11.9141393077 -11.9141393077 Force two-norm initial, final = 0.00998995 3.51411e-07 Force max component initial, final = 0.00829453 6.63873e-08 Final line search alpha, max atom move = 0.5 3.31937e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79386 | 0.79386 | 0.79386 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041268 | 0.041268 | 0.041268 | 0.0 | 4.50 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.04 Other | | 0.08224 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14963 -11.913603 -11.913603 6.1105323 -4.7670566 6.9758215 16.122832 -11.913603 0 15000 -11.913606 -11.913606 -0.38207803 -0.14595301 -0.5170819 -0.48319919 -11.913606 0 15100 -11.913606 -11.913606 0.0058398111 0.045407947 -0.0042097192 -0.023678794 -11.913606 0 15140 -11.913606 -11.913606 0.0023330017 0.01822115 -0.0022482035 -0.0089739412 -11.913606 0 Loop time of 0.282973 on 1 procs for 177 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 = -11.9136029577 -11.9136063849 -11.9136063849 Force two-norm initial, final = 0.00869514 9.7263e-06 Force max component initial, final = 0.00723884 8.1813e-06 Final line search alpha, max atom move = 1 8.1813e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24003 | 0.24003 | 0.24003 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010809 | 0.010809 | 0.010809 | 0.0 | 3.82 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.07 Other | | 0.03187 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 15140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15140 -11.913091 -11.913091 5.8787951 -4.4935943 6.6321427 15.497837 -11.913091 0 15200 -11.913094 -11.913094 -0.0072295083 -0.020212509 -0.0087321606 0.0072561453 -11.913094 0 15300 -11.913094 -11.913094 -0.00066959374 0.0034904735 0.0013743036 -0.0068735582 -11.913094 0 15400 -11.913094 -11.913094 -1.6738661e-06 1.9089716e-06 7.6902557e-06 -1.4620825e-05 -11.913094 0 15500 -11.913094 -11.913094 -1.7587491e-09 -1.5387987e-08 1.4344865e-08 -4.2331252e-09 -11.913094 0 15588 -11.913094 -11.913094 4.5445984e-09 5.2441614e-09 4.2002274e-09 4.1894063e-09 -11.913094 0 Loop time of 0.749538 on 1 procs for 448 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 = -11.9130911732 -11.9130943378 -11.9130943378 Force two-norm initial, final = 0.00833663 3.65169e-12 Force max component initial, final = 0.00695844 2.3547e-12 Final line search alpha, max atom move = 1 2.3547e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64419 | 0.64419 | 0.64419 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 3.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.07813 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 15588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15588 -11.912601 -11.912601 5.630797 -4.2594828 6.2919526 14.859921 -11.912601 0 15600 -11.912604 -11.912604 -4.4358294 -2.8718243 -1.1532716 -9.2823922 -11.912604 0 15700 -11.912604 -11.912604 -0.011516361 -0.0074491228 -0.020746832 -0.0063531297 -11.912604 0 15800 -11.912604 -11.912604 -1.5657303e-05 -1.5252609e-05 3.244781e-05 -6.4167111e-05 -11.912604 0 15900 -11.912604 -11.912604 8.5989846e-06 9.4222603e-06 1.0215463e-05 6.1592304e-06 -11.912604 0 16000 -11.912604 -11.912604 -1.4076727e-07 -4.6101447e-07 2.25741e-07 -1.8702833e-07 -11.912604 0 16072 -11.912604 -11.912604 -7.2988146e-09 -9.3166744e-09 -1.2993937e-08 4.1416748e-10 -11.912604 0 Loop time of 1.58223 on 1 procs for 484 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 = -11.9126012139 -11.9126041171 -11.9126041171 Force two-norm initial, final = 0.00797625 7.27758e-12 Force max component initial, final = 0.00667222 5.8345e-12 Final line search alpha, max atom move = 1 5.8345e-12 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 6.60 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.03 Other | | 0.157 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 16072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16072 -11.912134 -11.912134 5.3745983 -4.0099253 5.9488357 14.184885 -11.912134 0 16100 -11.912136 -11.912136 1.1613772 0.99832759 1.6283853 0.85741879 -11.912136 0 16200 -11.912137 -11.912137 0.012881273 -0.0077615339 0.049358463 -0.0029531083 -11.912137 0 16300 -11.912137 -11.912137 1.0781226e-05 2.5872145e-05 1.1603844e-05 -5.1323098e-06 -11.912137 0 16400 -11.912137 -11.912137 1.7857511e-07 1.1474033e-07 1.7325283e-07 2.4773217e-07 -11.912137 0 16481 -11.912137 -11.912137 -2.8832761e-08 -4.2935749e-08 -2.8756994e-08 -1.480554e-08 -11.912137 0 Loop time of 0.993735 on 1 procs for 409 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 = -11.9121339363 -11.9121365789 -11.9121365789 Force two-norm initial, final = 0.00759836 2.60506e-11 Force max component initial, final = 0.0063693 1.92797e-11 Final line search alpha, max atom move = 1 1.92797e-11 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84854 | 0.84854 | 0.84854 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054235 | 0.054235 | 0.054235 | 0.0 | 5.46 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.04 Other | | 0.09044 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 16481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16481 -11.91169 -11.91169 5.1088796 -3.7630336 5.6053253 13.484347 -11.91169 0 16500 -11.911692 -11.911692 -0.21067932 -1.7013147 0.71756083 0.35171594 -11.911692 0 16600 -11.911692 -11.911692 -0.004159172 -6.3184153e-05 -0.0067931857 -0.0056211461 -11.911692 0 16700 -11.911692 -11.911692 -6.48867e-05 -4.184654e-05 -8.3972731e-05 -6.8840828e-05 -11.911692 0 16780 -11.911692 -11.911692 -5.4272226e-07 -7.4948276e-08 -2.1303051e-06 5.7708657e-07 -11.911692 0 Loop time of 0.825421 on 1 procs for 299 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9116901069 -11.9116924927 -11.9116924927 Force two-norm initial, final = 0.0072097 2.1218e-09 Force max component initial, final = 0.00605491 9.56595e-10 Final line search alpha, max atom move = 1 9.56595e-10 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73243 | 0.73243 | 0.73243 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 2.12 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.04 Other | | 0.0751 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 16780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16780 -11.91127 -11.91127 4.8345724 -3.518686 5.2616529 12.76075 -11.91127 0 16800 -11.911272 -11.911272 -0.016938497 -0.01258832 0.13435943 -0.1725866 -11.911272 0 16900 -11.911273 -11.911273 0.0075787604 0.012580825 0.035423976 -0.02526852 -11.911273 0 17000 -11.911273 -11.911273 0.00028754827 0.00021979504 0.00030710343 0.00033574635 -11.911273 0 17100 -11.911273 -11.911273 4.3618411e-06 7.5612304e-06 -8.1826869e-06 1.370698e-05 -11.911273 0 17135 -11.911273 -11.911273 6.6675702e-08 4.2201885e-08 2.5003338e-07 -9.2208155e-08 -11.911273 0 Loop time of 0.796481 on 1 procs for 355 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9112704136 -11.9112725485 -11.9112725485 Force two-norm initial, final = 0.00681132 1.81033e-09 Force max component initial, final = 0.00573014 4.13549e-10 Final line search alpha, max atom move = 0.5 2.06774e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67191 | 0.67191 | 0.67191 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033021 | 0.033021 | 0.033021 | 0.0 | 4.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.09094 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 17135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17135 -11.910875 -11.910875 4.5525403 -3.276754 4.9180193 12.016355 -11.910875 0 17200 -11.910877 -11.910877 -0.042674979 -0.14304079 -0.06090402 0.075919877 -11.910877 0 17300 -11.910877 -11.910877 -0.00025519 -1.1749786e-05 0.00062662676 -0.001380447 -11.910877 0 17400 -11.910877 -11.910877 -3.9415649e-06 8.3363474e-07 -4.3117566e-06 -8.346573e-06 -11.910877 0 17490 -11.910877 -11.910877 6.0413185e-10 -5.4222228e-09 1.5834729e-09 5.6511455e-09 -11.910877 0 Loop time of 1.06212 on 1 procs for 355 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9108754716 -11.9108773634 -11.9108773634 Force two-norm initial, final = 0.00640419 9.66979e-11 Force max component initial, final = 0.005396 1.97063e-11 Final line search alpha, max atom move = 0.5 9.85314e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86508 | 0.86508 | 0.86508 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.04 Other | | 0.1737 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 17490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17490 -11.910506 -11.910506 4.263579 -3.0371039 4.5745753 11.253266 -11.910506 0 17500 -11.910507 -11.910507 0.375981 0.090362687 0.49600866 0.54157166 -11.910507 0 17600 -11.910507 -11.910507 -0.12006503 -0.16498943 -0.10639854 -0.088807112 -11.910507 0 17700 -11.910507 -11.910507 -0.0043495486 0.009923139 -0.003474962 -0.019496823 -11.910507 0 17800 -11.910507 -11.910507 0.00020450655 0.00028700698 0.00046291608 -0.00013640341 -11.910507 0 17897 -11.910507 -11.910507 5.4850077e-07 2.3169579e-07 7.931732e-07 6.2063332e-07 -11.910507 0 Loop time of 0.910201 on 1 procs for 407 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9105058296 -11.9105074879 -11.9105074879 Force two-norm initial, final = 0.00598921 1.54216e-09 Force max component initial, final = 0.00505345 3.56193e-10 Final line search alpha, max atom move = 0.5 1.78096e-10 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79206 | 0.79206 | 0.79206 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039313 | 0.039313 | 0.039313 | 0.0 | 4.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.07822 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 17897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17897 -11.910162 -11.910162 3.5381229 -3.9979135 4.2073667 10.404915 -11.910162 0 17900 -11.910163 -11.910163 2.0435381 1.619141 -8.8550722 13.366546 -11.910163 0 18000 -11.910164 -11.910164 -0.028369413 -0.022155517 -0.031072248 -0.031880476 -11.910164 0 18100 -11.910164 -11.910164 -0.00052549499 -0.0016748226 0.0009833766 -0.000885039 -11.910164 0 18200 -11.910164 -11.910164 -0.00086557893 -0.0010872834 -0.00088803921 -0.00062141419 -11.910164 0 18300 -11.910164 -11.910164 4.8763252e-05 3.7948483e-05 0.00017762967 -6.92884e-05 -11.910164 0 18400 -11.910164 -11.910164 -1.0098352e-05 -1.8981714e-05 -3.4688907e-05 2.3375566e-05 -11.910164 0 18500 -11.910164 -11.910164 9.6571379e-07 2.5617806e-06 2.2680033e-06 -1.9326425e-06 -11.910164 0 18508 -11.910164 -11.910164 -8.5021759e-07 -8.7316611e-07 -1.9743158e-06 2.9682914e-07 -11.910164 0 Loop time of 1.35823 on 1 procs for 611 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9101621337 -11.9101635555 -11.9101635555 Force two-norm initial, final = 0.00567973 1.31182e-09 Force max component initial, final = 0.00467258 8.86627e-10 Final line search alpha, max atom move = 1 8.86627e-10 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060266 | 0.060266 | 0.060266 | 0.0 | 4.44 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.1384 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 18508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18508 -11.909845 -11.909845 3.663977 -2.574974 3.8886798 9.6782253 -11.909845 0 18600 -11.909847 -11.909847 -0.055301799 -0.02054074 -0.11469465 -0.030670003 -11.909847 0 18700 -11.909847 -11.909847 -0.0077825795 -0.00071148822 -0.011433517 -0.011202733 -11.909847 0 18800 -11.909847 -11.909847 0.00012538844 -0.00016099247 0.00078582988 -0.00024867208 -11.909847 0 18871 -11.909847 -11.909847 -8.9248984e-07 -2.2884313e-06 -4.3641531e-07 4.7377091e-08 -11.909847 0 Loop time of 0.999374 on 1 procs for 363 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9098453553 -11.909846631 -11.909846631 Force two-norm initial, final = 0.00513988 1.23658e-08 Force max component initial, final = 0.00434632 2.22904e-09 Final line search alpha, max atom move = 0.5 1.11452e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80085 | 0.80085 | 0.80085 | 0.0 | 80.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033504 | 0.033504 | 0.033504 | 0.0 | 3.35 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.04 Other | | 0.1645 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 18871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18871 -11.909557 -11.909557 3.350913 -2.3537024 3.5435543 8.8628871 -11.909557 0 18900 -11.909558 -11.909558 0.044205478 0.086721267 0.098192337 -0.052297169 -11.909558 0 19000 -11.909558 -11.909558 0.0015034304 0.0091876036 -0.0015442523 -0.00313306 -11.909558 0 19026 -11.909558 -11.909558 4.0527324e-06 1.1311245e-05 1.2189767e-05 -1.1342815e-05 -11.909558 0 Loop time of 0.531835 on 1 procs for 155 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 = -11.909556853 -11.9095578817 -11.9095578817 Force two-norm initial, final = 0.00470398 2.10322e-08 Force max component initial, final = 0.00398026 5.47442e-09 Final line search alpha, max atom move = 1 5.47442e-09 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46897 | 0.46897 | 0.46897 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 2.00 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04 Other | | 0.05198 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 19026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19026 -11.909295 -11.909295 3.0411745 -2.1218155 3.2019676 8.0433714 -11.909295 0 19100 -11.909296 -11.909296 -0.019273866 -0.025138435 -0.012396674 -0.020286488 -11.909296 0 19200 -11.909296 -11.909296 0.00026332085 -0.0017781336 9.8715485e-05 0.0024693806 -11.909296 0 19300 -11.909296 -11.909296 4.6527018e-07 5.3802183e-07 9.7688558e-07 -1.1909688e-07 -11.909296 0 19400 -11.909296 -11.909296 1.1621656e-07 1.3212484e-07 1.140027e-07 1.0252214e-07 -11.909296 0 19419 -11.909296 -11.909296 -4.8557986e-11 2.6617618e-11 -5.5908771e-09 5.4185855e-09 -11.909296 0 Loop time of 0.70104 on 1 procs for 393 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909295226 -11.9092960733 -11.9092960733 Force two-norm initial, final = 0.00426548 6.76219e-12 Force max component initial, final = 0.00361228 2.5109e-12 Final line search alpha, max atom move = 0.5 1.25545e-12 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59183 | 0.59183 | 0.59183 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027261 | 0.027261 | 0.027261 | 0.0 | 3.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.07 Other | | 0.08135 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 19419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19419 -11.909061 -11.909061 2.7276869 -1.8915234 2.8609164 7.2136677 -11.909061 0 19500 -11.909061 -11.909061 0.0054349629 0.00013016871 0.0066223699 0.0095523501 -11.909061 0 19600 -11.909061 -11.909061 -1.3188069e-05 -3.1089751e-05 6.3235573e-05 -7.171003e-05 -11.909061 0 19612 -11.909061 -11.909061 1.1613901e-06 -2.0947203e-05 1.2594754e-05 1.1836619e-05 -11.909061 0 Loop time of 0.309219 on 1 procs for 193 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 = -11.909060817 -11.9090614987 -11.9090614987 Force two-norm initial, final = 0.00382278 2.25923e-08 Force max component initial, final = 0.00323971 9.40772e-09 Final line search alpha, max atom move = 0.5 4.70386e-09 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 3.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.07 Other | | 0.03497 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 19612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19612 -11.908854 -11.908854 2.4109751 -1.6626632 2.52046 6.3751286 -11.908854 0 19700 -11.908854 -11.908854 -0.00093884224 0.00062793792 0.0092570515 -0.012701516 -11.908854 0 19800 -11.908854 -11.908854 -1.8290645e-05 -1.5263249e-05 -2.5752043e-05 -1.3856642e-05 -11.908854 0 19900 -11.908854 -11.908854 -8.4967959e-08 -1.1487715e-07 -1.2045573e-06 1.0645306e-06 -11.908854 0 20000 -11.908854 -11.908854 3.9619786e-08 1.2491875e-07 6.4548785e-08 -7.0608173e-08 -11.908854 0 20100 -11.908854 -11.908854 -6.9319725e-09 -2.5180164e-08 -1.6830809e-08 2.1215055e-08 -11.908854 0 20121 -11.908854 -11.908854 8.6763343e-09 1.3621649e-08 1.7454476e-08 -5.0471221e-09 -11.908854 0 Loop time of 1.14246 on 1 procs for 509 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9088538786 -11.9088544113 -11.9088544113 Force two-norm initial, final = 0.00337644 1.04971e-11 Force max component initial, final = 0.00286316 7.83913e-12 Final line search alpha, max atom move = 1 7.83913e-12 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98851 | 0.98851 | 0.98851 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038533 | 0.038533 | 0.038533 | 0.0 | 3.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.1147 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 20121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20121 -11.908675 -11.908675 2.0915108 -1.4350362 2.1805434 5.5290253 -11.908675 0 20200 -11.908675 -11.908675 0.039810563 0.037032524 0.036006154 0.04639301 -11.908675 0 20300 -11.908675 -11.908675 -0.00099926873 -0.00092967763 -0.00042975821 -0.0016383704 -11.908675 0 20400 -11.908675 -11.908675 1.5539729e-05 1.3295861e-05 2.0018327e-05 1.3304997e-05 -11.908675 0 20500 -11.908675 -11.908675 3.3564596e-08 3.7225854e-08 3.7047635e-08 2.6420299e-08 -11.908675 0 20513 -11.908675 -11.908675 6.1752313e-09 8.1636049e-09 2.449729e-09 7.91236e-09 -11.908675 0 Loop time of 1.0924 on 1 procs for 392 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9086746267 -11.9086750278 -11.9086750278 Force two-norm initial, final = 0.00292701 1.22822e-11 Force max component initial, final = 0.00248319 3.66648e-12 Final line search alpha, max atom move = 0.5 1.83324e-12 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94985 | 0.94985 | 0.94985 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039512 | 0.039512 | 0.039512 | 0.0 | 3.62 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.04 Other | | 0.1025 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 20513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20513 -11.908523 -11.908523 1.7697485 -1.2085575 1.8411859 4.6766172 -11.908523 0 20600 -11.908524 -11.908524 0.012886519 -0.001616917 0.01327543 0.027001045 -11.908524 0 20700 -11.908524 -11.908524 0.011547433 0.0075462446 0.023772269 0.0033237847 -11.908524 0 20800 -11.908524 -11.908524 0.0013024403 0.0044164628 -0.00021012274 -0.00029901927 -11.908524 0 20900 -11.908524 -11.908524 4.9619149e-05 8.7710826e-06 0.0001380042 2.0821648e-06 -11.908524 0 20985 -11.908524 -11.908524 7.0613175e-06 1.894779e-05 -1.6158738e-05 1.83949e-05 -11.908524 0 Loop time of 1.3406 on 1 procs for 472 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 = -11.9085232433 -11.9085235306 -11.9085235306 Force two-norm initial, final = 0.00247502 1.80479e-08 Force max component initial, final = 0.00210038 8.51001e-09 Final line search alpha, max atom move = 1 8.51001e-09 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051551 | 0.051551 | 0.051551 | 0.0 | 3.85 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.04 Other | | 0.1451 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 20985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20985 -11.9084 -11.9084 1.4461211 -0.98303923 1.5023291 3.8190734 -11.9084 0 21000 -11.9084 -11.9084 -0.037051142 -0.093261613 0.043903449 -0.061795263 -11.9084 0 21100 -11.9084 -11.9084 0.00014475246 -0.023265989 0.01710703 0.0065932164 -11.9084 0 21200 -11.9084 -11.9084 6.6319489e-05 9.9259283e-05 -8.4401234e-05 0.00018410042 -11.9084 0 21222 -11.9084 -11.9084 -0.00032474619 -1.0539473e-05 -0.00050767002 -0.00045602906 -11.9084 0 Loop time of 0.407843 on 1 procs for 237 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 = -11.9083998786 -11.9084000706 -11.9084000706 Force two-norm initial, final = 0.00202094 3.07503e-07 Force max component initial, final = 0.00171525 2.2801e-07 Final line search alpha, max atom move = 1 2.2801e-07 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34338 | 0.34338 | 0.34338 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 3.93 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.07 Other | | 0.04807 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21222 -11.908305 -11.908305 1.1206892 -0.75840083 1.1634745 2.956994 -11.908305 0 21300 -11.908305 -11.908305 -0.0048388707 0.0048596759 -0.00747441 -0.011901878 -11.908305 0 21400 -11.908305 -11.908305 -0.00019404338 -0.011623529 0.0028934317 0.0081479672 -11.908305 0 21449 -11.908305 -11.908305 -0.00067669402 -0.0010225348 -0.0010249998 1.7452534e-05 -11.908305 0 Loop time of 0.591322 on 1 procs for 227 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 = -11.9083046528 -11.9083047684 -11.9083047684 Force two-norm initial, final = 0.001565 6.99902e-07 Force max component initial, final = 0.00132808 4.60362e-07 Final line search alpha, max atom move = 1 4.60362e-07 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50462 | 0.50462 | 0.50462 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 2.52 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Other | | 0.07147 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21449 -11.908239 -11.908239 -0.0692824 -2.1548851 0.38957439 1.5574635 -11.908239 0 21500 -11.908239 -11.908239 0.027130745 -0.01786749 0.029117682 0.070142044 -11.908239 0 21600 -11.908239 -11.908239 0.011509418 0.0083292102 0.017107675 0.0090913695 -11.908239 0 21700 -11.908239 -11.908239 0.0007888369 0.0011803963 0.0011581119 2.8002565e-05 -11.908239 0 21800 -11.908239 -11.908239 0.00023917092 0.00024739018 0.00024378761 0.00022633497 -11.908239 0 21810 -11.908239 -11.908239 -3.4529205e-07 -1.3022047e-05 7.3707569e-06 4.6154141e-06 -11.908239 0 Loop time of 0.621374 on 1 procs for 361 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 = -11.9082386367 -11.9082386834 -11.9082386834 Force two-norm initial, final = 0.00126039 2.49037e-08 Force max component initial, final = 0.000967832 5.84867e-09 Final line search alpha, max atom move = 0.5 2.92434e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52341 | 0.52341 | 0.52341 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 3.91 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.0731 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21810 -11.908201 -11.908201 0.4615749 -0.32076469 0.48425743 1.221232 -11.908201 0 21900 -11.908201 -11.908201 -0.0022886069 -0.0014851843 -0.0034233941 -0.0019572423 -11.908201 0 22000 -11.908201 -11.908201 -8.6455945e-05 -0.00011375527 -5.9603661e-05 -8.6008906e-05 -11.908201 0 22100 -11.908201 -11.908201 -1.8884648e-06 -8.0211624e-06 -1.7996836e-06 4.1554517e-06 -11.908201 0 22180 -11.908201 -11.908201 5.4027539e-09 -1.2872876e-07 -1.0180167e-07 2.4673869e-07 -11.908201 0 Loop time of 0.969204 on 1 procs for 370 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082013734 -11.9082013936 -11.9082013936 Force two-norm initial, final = 0.000649129 3.94065e-10 Force max component initial, final = 0.000548497 1.10819e-10 Final line search alpha, max atom move = 0.5 5.54093e-11 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82739 | 0.82739 | 0.82739 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027856 | 0.027856 | 0.027856 | 0.0 | 2.87 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.1134 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22180 -11.908192 -11.908192 0.13425588 -0.097684944 0.14689067 0.35356192 -11.908192 0 22200 -11.908192 -11.908192 -5.753169e-05 0.00084906429 0.00066876679 -0.0016904262 -11.908192 0 22231 -11.908192 -11.908192 -0.00015933148 -3.5260606e-05 -0.00043448765 -8.2461869e-06 -11.908192 0 Loop time of 0.176924 on 1 procs for 51 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.908192473 -11.9081924749 -11.9081924749 Force two-norm initial, final = 0.000191201 4.51828e-07 Force max component initial, final = 0.000158797 1.95144e-07 Final line search alpha, max atom move = 0.5 9.75719e-08 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15035 | 0.15035 | 0.15035 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 1.90 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.03 Other | | 0.02314 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22231 -11.908212 -11.908212 -0.19319318 0.12510808 -0.1906438 -0.51404382 -11.908212 0 22300 -11.908212 -11.908212 0.00083060803 0.0010586529 0.0013067037 0.00012646751 -11.908212 0 22400 -11.908212 -11.908212 1.2234784e-06 7.4055508e-05 -0.00016398639 9.360132e-05 -11.908212 0 22500 -11.908212 -11.908212 6.650671e-07 2.2711301e-06 -2.9876775e-06 2.7117487e-06 -11.908212 0 22598 -11.908212 -11.908212 -3.3212014e-09 2.9670613e-09 -2.9556239e-09 -9.9750414e-09 -11.908212 0 Loop time of 0.951912 on 1 procs for 367 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9082119366 -11.9082119397 -11.9082119397 Force two-norm initial, final = 0.00026704 1.13531e-10 Force max component initial, final = 0.000230875 3.68062e-11 Final line search alpha, max atom move = 0.5 1.84031e-11 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83711 | 0.83711 | 0.83711 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 2.58 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.08973 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22598 -11.90826 -11.90826 -0.51993432 0.34788127 -0.52711112 -1.3805731 -11.90826 0 22600 -11.90826 -11.90826 -0.19805941 -0.51527985 -0.23079758 0.15189922 -11.90826 0 22700 -11.90826 -11.90826 -0.0011701777 0.001552983 -0.0029249095 -0.0021386066 -11.90826 0 22800 -11.90826 -11.90826 -3.4830283e-07 -1.4978938e-06 -1.3580001e-06 1.8109855e-06 -11.90826 0 22836 -11.90826 -11.90826 -1.6806813e-08 -3.4668562e-08 6.4925899e-09 -2.2244467e-08 -11.90826 0 Loop time of 0.439636 on 1 procs for 238 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 = -11.9082597507 -11.9082597746 -11.9082597746 Force two-norm initial, final = 0.00072435 2.1572e-11 Force max component initial, final = 0.000620064 1.55708e-11 Final line search alpha, max atom move = 1 1.55708e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36979 | 0.36979 | 0.36979 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 3.80 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.07 Other | | 0.05276 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22836 -11.908336 -11.908336 -0.84608517 0.5706779 -0.86387553 -2.2450579 -11.908336 0 22900 -11.908336 -11.908336 -0.00073898827 -0.0025315497 -0.0025908247 0.0029054096 -11.908336 0 23000 -11.908336 -11.908336 -4.0247462e-06 1.0829519e-05 -4.3075971e-05 2.0172214e-05 -11.908336 0 23100 -11.908336 -11.908336 -2.1648468e-08 1.0224987e-07 -2.236669e-07 5.6471628e-08 -11.908336 0 23151 -11.908336 -11.908336 5.7990274e-10 9.4404084e-10 1.588789e-10 6.3678848e-10 -11.908336 0 Loop time of 0.567696 on 1 procs for 315 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 = -11.908335876 -11.9083359403 -11.9083359403 Force two-norm initial, final = 0.00118084 5.8761e-13 Force max component initial, final = 0.00100833 4.23998e-13 Final line search alpha, max atom move = 1 4.23998e-13 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48412 | 0.48412 | 0.48412 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 3.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.06 Other | | 0.06253 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23151 -11.90844 -11.90844 -1.1711214 0.79368258 -1.2005615 -3.1064853 -11.90844 0 23200 -11.90844 -11.90844 0.018228651 0.0064438356 0.014041234 0.034200884 -11.90844 0 23300 -11.90844 -11.90844 0.0002705496 0.00051354363 0.00019217838 0.0001059268 -11.90844 0 23400 -11.90844 -11.90844 2.064974e-06 8.3605605e-07 3.25548e-06 2.1033859e-06 -11.90844 0 23500 -11.90844 -11.90844 -2.6535657e-11 -3.7931337e-09 8.5662732e-09 -4.8527465e-09 -11.90844 0 23597 -11.90844 -11.90844 -1.2160995e-09 -2.1549125e-09 1.4915568e-09 -2.9849428e-09 -11.90844 0 Loop time of 1.0434 on 1 procs for 446 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9084402466 -11.9084403705 -11.9084403705 Force two-norm initial, final = 0.001636 1.83169e-12 Force max component initial, final = 0.00139522 1.34063e-12 Final line search alpha, max atom move = 1 1.34063e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8834 | 0.8834 | 0.8834 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 3.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.1226 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23597 -11.908573 -11.908573 -1.4946703 1.017045 -1.5372246 -3.9638312 -11.908573 0 23600 -11.908573 -11.908573 0.7641006 -2.7386768 5.5764736 -0.54549503 -11.908573 0 23700 -11.908573 -11.908573 -0.00036365883 0.0012896575 0.00028273823 -0.0026633723 -11.908573 0 23800 -11.908573 -11.908573 -0.00034432981 -0.00031097663 -0.0001663926 -0.00055562021 -11.908573 0 23900 -11.908573 -11.908573 -1.5576694e-06 9.8736263e-08 -2.5365988e-08 -4.7463784e-06 -11.908573 0 23952 -11.908573 -11.908573 2.5305106e-09 -1.5274995e-08 3.1961561e-08 -9.0950339e-09 -11.908573 0 Loop time of 0.720929 on 1 procs for 355 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9085727692 -11.9085729719 -11.9085729719 Force two-norm initial, final = 0.0020894 9.20119e-11 Force max component initial, final = 0.00178027 2.52518e-11 Final line search alpha, max atom move = 0.5 1.26259e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61042 | 0.61042 | 0.61042 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 3.30 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.08614 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23952 -11.908733 -11.908733 -1.8163476 1.2409154 -1.8739156 -4.8160427 -11.908733 0 24000 -11.908734 -11.908734 -0.016944627 -0.011901461 -0.12359584 0.084663419 -11.908734 0 24100 -11.908734 -11.908734 4.9872626e-05 8.175043e-05 -0.0007360409 0.00080390835 -11.908734 0 24200 -11.908734 -11.908734 1.1618728e-06 1.7959585e-06 5.1336898e-07 1.1762909e-06 -11.908734 0 24254 -11.908734 -11.908734 3.6024435e-08 3.2705789e-08 4.9452311e-08 2.5915205e-08 -11.908734 0 Loop time of 0.753416 on 1 procs for 302 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9087333221 -11.9087336221 -11.9087336221 Force two-norm initial, final = 0.0025406 4.49415e-11 Force max component initial, final = 0.00216301 2.22101e-11 Final line search alpha, max atom move = 1 2.22101e-11 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65076 | 0.65076 | 0.65076 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 2.51 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.08331 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24254 -11.908922 -11.908922 -2.1357545 1.4654448 -2.2106788 -5.6620294 -11.908922 0 24300 -11.908922 -11.908922 -0.21854907 -0.079810553 -0.37088093 -0.20495572 -11.908922 0 24400 -11.908922 -11.908922 -0.0074764809 -0.0069593405 -0.0060230878 -0.0094470143 -11.908922 0 24500 -11.908922 -11.908922 -0.00058510862 -0.0030935613 0.0019320565 -0.0005938211 -11.908922 0 24600 -11.908922 -11.908922 -0.00010819476 -0.00011225615 -0.00015370014 -5.8628001e-05 -11.908922 0 24609 -11.908922 -11.908922 -2.0771627e-07 7.0931394e-06 -5.8529701e-06 -1.8633181e-06 -11.908922 0 Loop time of 0.921226 on 1 procs for 355 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9089217533 -11.908922169 -11.908922169 Force two-norm initial, final = 0.00298914 2.17491e-08 Force max component initial, final = 0.00254294 7.58799e-09 Final line search alpha, max atom move = 0.5 3.79399e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77783 | 0.77783 | 0.77783 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044587 | 0.044587 | 0.044587 | 0.0 | 4.84 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.04 Other | | 0.0983 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 24609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24609 -11.909138 -11.909138 -2.4524734 1.6907918 -2.5475561 -6.500656 -11.909138 0 24700 -11.909138 -11.909138 0.0011733513 0.0036616584 0.0016426649 -0.0017842693 -11.909138 0 24800 -11.909138 -11.909138 4.8058291e-05 0.00022220419 6.1885102e-06 -8.4217826e-05 -11.909138 0 24900 -11.909138 -11.909138 1.5666004e-06 1.0796625e-05 -6.6890438e-06 5.9221946e-07 -11.909138 0 24964 -11.909138 -11.909138 -1.2284194e-09 2.0430493e-08 -9.8709763e-09 -1.4244775e-08 -11.909138 0 Loop time of 1.15263 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909137879 -11.9091384281 -11.9091384281 Force two-norm initial, final = 0.00343455 7.30838e-11 Force max component initial, final = 0.00291955 1.49018e-11 Final line search alpha, max atom move = 0.5 7.45089e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97122 | 0.97122 | 0.97122 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 3.10 Output | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 0.75 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.1367 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 24964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24964 -11.909381 -11.909381 -2.766064 1.9170872 -2.8845562 -7.3307231 -11.909381 0 25000 -11.909382 -11.909382 -0.090937609 -0.13933659 -0.09364409 -0.039832144 -11.909382 0 25100 -11.909382 -11.909382 -0.00048103115 -0.001847364 0.0016025291 -0.0011982586 -11.909382 0 25200 -11.909382 -11.909382 -8.7168821e-06 -5.843433e-05 -1.9515761e-06 3.423526e-05 -11.909382 0 25223 -11.909382 -11.909382 1.7736203e-06 -1.6539285e-07 2.1364108e-06 3.3498429e-06 -11.909382 0 Loop time of 0.800693 on 1 procs for 259 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9093814812 -11.9093821808 -11.9093821808 Force two-norm initial, final = 0.00387633 1.99026e-09 Force max component initial, final = 0.00329231 1.50445e-09 Final line search alpha, max atom move = 1 1.50445e-09 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6795 | 0.6795 | 0.6795 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.40 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.04 Other | | 0.1015 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 25223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25223 -11.909652 -11.909652 -3.0760592 2.1445047 -3.2217088 -8.1509736 -11.909652 0 25300 -11.909653 -11.909653 0.07472832 0.11059896 0.039563197 0.074022804 -11.909653 0 25400 -11.909653 -11.909653 0.00018781787 0.00012782838 0.00035552308 8.0102139e-05 -11.909653 0 25500 -11.909653 -11.909653 2.02523e-06 5.2185751e-06 7.4705012e-07 1.1006493e-07 -11.909653 0 25578 -11.909653 -11.909653 -1.5710721e-10 4.2210136e-09 -3.2188114e-09 -1.4735238e-09 -11.909653 0 Loop time of 0.672908 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.909652305 -11.9096531714 -11.9096531714 Force two-norm initial, final = 0.00431394 6.67266e-12 Force max component initial, final = 0.00366064 1.89564e-12 Final line search alpha, max atom move = 0.5 9.47819e-13 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56744 | 0.56744 | 0.56744 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 3.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.07 Other | | 0.0794 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 25578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25578 -11.90995 -11.90995 -3.3819683 2.3731908 -3.559015 -8.9600807 -11.90995 0 25600 -11.909951 -11.909951 0.4056897 -0.48945772 0.92389836 0.78262847 -11.909951 0 25700 -11.909951 -11.909951 -0.0034194368 0.01544042 -0.012743449 -0.012955281 -11.909951 0 25702 -11.909951 -11.909951 -0.0033003214 -0.0067626076 -0.0018972491 -0.0012411077 -11.909951 0 Loop time of 0.241519 on 1 procs for 124 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 = -11.9099500556 -11.9099511044 -11.9099511044 Force two-norm initial, final = 0.00474682 4.59473e-06 Force max component initial, final = 0.00402395 3.037e-06 Final line search alpha, max atom move = 1 3.037e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2031 | 0.2031 | 0.2031 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091653 | 0.0091653 | 0.0091653 | 0.0 | 3.79 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.07 Other | | 0.02901 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 25702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25702 -11.910276 -11.910276 -4.9819048 1.1452184 -4.5516038 -11.539329 -11.910276 0 25800 -11.910277 -11.910277 -0.041315229 -0.031423343 -0.069688109 -0.022834235 -11.910277 0 25900 -11.910277 -11.910277 7.0761694e-05 3.3754162e-05 0.00012719388 5.1337043e-05 -11.910277 0 26000 -11.910277 -11.910277 -8.4046272e-07 -5.5339613e-07 -5.6362767e-07 -1.4043644e-06 -11.910277 0 26068 -11.910277 -11.910277 -2.1311548e-08 -2.160413e-08 -2.1227705e-08 -2.110281e-08 -11.910277 0 Loop time of 0.998702 on 1 procs for 366 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 = -11.9102758766 -11.9102772914 -11.9102772914 Force two-norm initial, final = 0.00588012 1.99117e-11 Force max component initial, final = 0.00518219 9.70192e-12 Final line search alpha, max atom move = 1 9.70192e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87089 | 0.87089 | 0.87089 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026872 | 0.026872 | 0.026872 | 0.0 | 2.69 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.04 Other | | 0.1004 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 26068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26068 -11.910629 -11.910629 -3.5625636 4.0195918 -4.2175102 -10.489772 -11.910629 0 26100 -11.910631 -11.910631 -0.42446058 -0.55267754 -0.30748046 -0.41322374 -11.910631 0 26200 -11.910631 -11.910631 -0.026624012 0.0025814728 -0.042313578 -0.04013993 -11.910631 0 26300 -11.910631 -11.910631 -5.3057715e-05 -3.1355883e-05 -7.8997686e-05 -4.8819575e-05 -11.910631 0 26400 -11.910631 -11.910631 -1.6015433e-06 -3.6918367e-06 1.4525335e-06 -2.5653267e-06 -11.910631 0 26500 -11.910631 -11.910631 -3.2546865e-07 -1.1888064e-07 -8.5956774e-08 -7.7156854e-07 -11.910631 0 26563 -11.910631 -11.910631 1.2426327e-09 7.166397e-09 2.1878985e-09 -5.6263975e-09 -11.910631 0 Loop time of 1.09306 on 1 procs for 495 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9106292365 -11.9106306805 -11.9106306805 Force two-norm initial, final = 0.00571596 4.2779e-12 Force max component initial, final = 0.00471073 3.21818e-12 Final line search alpha, max atom move = 1 3.21818e-12 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93532 | 0.93532 | 0.93532 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 3.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.1135 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 26563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26563 -11.911008 -11.911008 -4.2828198 3.0556758 -4.5791144 -11.325021 -11.911008 0 26600 -11.91101 -11.91101 0.087770268 -0.13050556 -0.0049595451 0.39877591 -11.91101 0 26700 -11.91101 -11.91101 0.0078910679 0.026694789 -0.014702841 0.011681256 -11.91101 0 26792 -11.91101 -11.91101 0.0041375621 0.0050703888 0.00070625907 0.0066360383 -11.91101 0 Loop time of 0.449706 on 1 procs for 229 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9110082647 -11.9110099454 -11.9110099454 Force two-norm initial, final = 0.00601845 3.83503e-06 Force max component initial, final = 0.00508573 2.98006e-06 Final line search alpha, max atom move = 1 2.98006e-06 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37744 | 0.37744 | 0.37744 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 3.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.06 Other | | 0.05455 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 26792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26792 -11.911413 -11.911413 -4.5626646 3.296269 -4.9161781 -12.068085 -11.911413 0 26800 -11.911414 -11.911414 -0.86732086 -3.7704747 0.70852785 0.45998432 -11.911414 0 26900 -11.911415 -11.911415 -0.0079240415 -0.035701705 0.013239837 -0.0013102568 -11.911415 0 27000 -11.911415 -11.911415 -0.00052433323 -0.001035764 -0.00015000447 -0.00038723124 -11.911415 0 27039 -11.911415 -11.911415 2.819213e-05 3.8299507e-05 1.3905849e-05 3.2371036e-05 -11.911415 0 Loop time of 0.539327 on 1 procs for 247 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9114125957 -11.9114145102 -11.9114145102 Force two-norm initial, final = 0.00642403 2.79234e-08 Force max component initial, final = 0.0054193 1.71983e-08 Final line search alpha, max atom move = 1 1.71983e-08 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46573 | 0.46573 | 0.46573 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 3.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.06 Other | | 0.05543 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 27039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27039 -11.911842 -11.911842 -4.843598 3.5287958 -5.2545189 -12.805071 -11.911842 0 27100 -11.911844 -11.911844 0.052023327 0.078599549 0.0083238457 0.069146586 -11.911844 0 27200 -11.911844 -11.911844 0.00054558071 0.00084881245 0.0003196488 0.00046828087 -11.911844 0 27300 -11.911844 -11.911844 -1.5878699e-05 -6.115531e-06 -3.0811367e-05 -1.0709198e-05 -11.911844 0 27400 -11.911844 -11.911844 6.5963771e-06 -1.0970781e-06 1.2298999e-05 8.5872108e-06 -11.911844 0 27489 -11.911844 -11.911844 2.9118633e-10 7.5557877e-11 -3.0464799e-09 3.8444811e-09 -11.911844 0 Loop time of 1.02505 on 1 procs for 450 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9118416628 -11.9118438196 -11.9118438196 Force two-norm initial, final = 0.00682571 4.49831e-12 Force max component initial, final = 0.00575012 1.72637e-12 Final line search alpha, max atom move = 0.5 8.63186e-13 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86065 | 0.86065 | 0.86065 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 3.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.05 Other | | 0.1308 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 27489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27489 -11.912295 -11.912295 -4.6849657 4.7885844 -5.5919142 -13.251567 -11.912295 0 27500 -11.912297 -11.912297 0.42843818 0.50788869 -0.30317094 1.0805968 -11.912297 0 27600 -11.912298 -11.912298 0.052554496 0.10854382 -0.015392967 0.064512629 -11.912298 0 27700 -11.912298 -11.912298 9.5916586e-05 0.00010516843 0.00016575839 1.6822945e-05 -11.912298 0 27766 -11.912298 -11.912298 0.00037642738 0.00053025421 9.0137405e-05 0.00050889054 -11.912298 0 Loop time of 0.548917 on 1 procs for 277 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9122953127 -11.9122976767 -11.9122976767 Force two-norm initial, final = 0.00723578 3.33086e-07 Force max component initial, final = 0.00595047 2.38096e-07 Final line search alpha, max atom move = 1 2.38096e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45444 | 0.45444 | 0.45444 | 0.0 | 82.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.06 Other | | 0.07572 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 27766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27766 -11.912773 -11.912773 -5.3753723 4.0027362 -5.9280878 -14.200765 -11.912773 0 27800 -11.912775 -11.912775 -0.18929198 -0.25276842 -0.030250491 -0.28485701 -11.912775 0 27900 -11.912775 -11.912775 -0.0037445323 -0.016465446 0.031103882 -0.025872033 -11.912775 0 28000 -11.912775 -11.912775 -5.3170787e-05 1.3554086e-05 1.2461346e-05 -0.00018552779 -11.912775 0 28100 -11.912775 -11.912775 -1.5794983e-05 3.6428191e-05 -2.6697083e-05 -5.7116058e-05 -11.912775 0 28121 -11.912775 -11.912775 -1.4324283e-08 2.893866e-07 -1.2952739e-07 -2.0283207e-07 -11.912775 0 Loop time of 0.705287 on 1 procs for 355 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9127726295 -11.9127752922 -11.9127752922 Force two-norm initial, final = 0.00759609 2.17299e-09 Force max component initial, final = 0.00637655 4.81996e-10 Final line search alpha, max atom move = 0.5 2.40998e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60587 | 0.60587 | 0.60587 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 3.28 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Other | | 0.07575 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 28121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28121 -11.913273 -11.913273 -5.6261748 4.2467573 -6.2644722 -14.86081 -11.913273 0 28200 -11.913276 -11.913276 0.011705724 0.026946908 0.00052978494 0.0076404791 -11.913276 0 28300 -11.913276 -11.913276 0.001186263 0.0016549941 0.0006380794 0.0012657154 -11.913276 0 28400 -11.913276 -11.913276 2.1971933e-06 2.1538248e-06 -1.6388166e-07 4.6016366e-06 -11.913276 0 28500 -11.913276 -11.913276 -7.1862842e-08 -2.0852385e-07 -6.9974374e-08 6.2909702e-08 -11.913276 0 28600 -11.913276 -11.913276 -3.4809224e-08 -7.979758e-08 -4.9219711e-08 2.4589619e-08 -11.913276 0 28696 -11.913276 -11.913276 -8.8671621e-10 -2.5753322e-10 -2.2948175e-09 -1.0779795e-10 -11.913276 0 Loop time of 1.18946 on 1 procs for 575 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 = -11.9132726268 -11.9132755485 -11.9132755485 Force two-norm initial, final = 0.00796566 1.0723e-12 Force max component initial, final = 0.00667275 1.03039e-12 Final line search alpha, max atom move = 1 1.03039e-12 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039647 | 0.039647 | 0.039647 | 0.0 | 3.33 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.1233 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 28696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28696 -11.913794 -11.913794 -5.865982 4.4939021 -6.5998972 -15.491951 -11.913794 0 28700 -11.913796 -11.913796 -8.4242901 -8.9521207 -1.109707 -15.211043 -11.913796 0 28800 -11.913798 -11.913798 -0.019144998 -0.010563237 -0.058351242 0.011479484 -11.913798 0 28900 -11.913798 -11.913798 -0.0015529888 -0.0098579651 0.0022193885 0.0029796101 -11.913798 0 29000 -11.913798 -11.913798 -2.4929476e-06 -3.6871255e-07 -1.0442214e-05 3.3320839e-06 -11.913798 0 29051 -11.913798 -11.913798 -6.9327706e-10 -5.7755158e-08 -8.9296983e-09 6.4605025e-08 -11.913798 0 Loop time of 1.16741 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9137944002 -11.9137975821 -11.9137975821 Force two-norm initial, final = 0.008323 8.99246e-10 Force max component initial, final = 0.00695594 2.02475e-10 Final line search alpha, max atom move = 0.5 1.01237e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 2.55 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.03 Other | | 0.1107 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 29051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29051 -11.914337 -11.914337 -6.0941292 4.7437669 -6.9341696 -16.091985 -11.914337 0 29100 -11.91434 -11.91434 0.13673114 0.39947532 -0.75555347 0.76627158 -11.91434 0 29200 -11.91434 -11.91434 0.0036100744 0.0045145351 0.0034289486 0.0028867395 -11.91434 0 29300 -11.91434 -11.91434 0.00015421554 0.00026907966 0.00056248765 -0.0003689207 -11.91434 0 29400 -11.91434 -11.91434 4.9929269e-06 8.9495008e-07 8.1643289e-06 5.9195017e-06 -11.91434 0 29426 -11.91434 -11.91434 -2.7932017e-06 -1.233329e-06 5.5826012e-06 -1.2728877e-05 -11.91434 0 Loop time of 0.587121 on 1 procs for 375 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 = -11.9143369933 -11.914340434 -11.914340434 Force two-norm initial, final = 0.00866711 6.28609e-09 Force max component initial, final = 0.00722515 5.71518e-09 Final line search alpha, max atom move = 1 5.71518e-09 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50046 | 0.50046 | 0.50046 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 3.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.06 Other | | 0.0645 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29426 -11.914899 -11.914899 -6.3094964 4.9964653 -7.2669513 -16.658003 -11.914899 0 29500 -11.914903 -11.914903 -0.036114176 0.086501668 -0.0063299153 -0.18851428 -11.914903 0 29600 -11.914903 -11.914903 0.0044580272 0.0086909329 0.01228033 -0.007597181 -11.914903 0 29629 -11.914903 -11.914903 -0.0048495428 -0.004234875 -0.0039396981 -0.0063740552 -11.914903 0 Loop time of 0.322194 on 1 procs for 203 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 = -11.9148993466 -11.9149030419 -11.9149030419 Force two-norm initial, final = 0.00899676 3.98146e-06 Force max component initial, final = 0.00747905 2.86182e-06 Final line search alpha, max atom move = 1 2.86182e-06 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27496 | 0.27496 | 0.27496 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.06 Other | | 0.03483 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29629 -11.91548 -11.91548 -6.5157008 5.2478538 -7.6017929 -17.193163 -11.91548 0 29700 -11.915484 -11.915484 0.11192481 0.034722306 0.1281545 0.17289763 -11.915484 0 29800 -11.915484 -11.915484 0.00045158488 0.00045960428 0.0005325976 0.00036255276 -11.915484 0 29900 -11.915484 -11.915484 2.5562253e-05 0.00010910221 -6.7863676e-05 3.5448219e-05 -11.915484 0 29984 -11.915484 -11.915484 -3.1747165e-10 2.7832352e-07 -3.4003232e-08 -2.452727e-07 -11.915484 0 Loop time of 0.938259 on 1 procs for 355 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9154802869 -11.9154842313 -11.9154842313 Force two-norm initial, final = 0.00931305 5.75049e-10 Force max component initial, final = 0.00771908 1.40859e-10 Final line search alpha, max atom move = 0.5 7.04296e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79711 | 0.79711 | 0.79711 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 2.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.1192 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29984 -11.916079 -11.916079 -6.6969516 5.5107644 -7.9264804 -17.675139 -11.916079 0 30000 -11.916082 -11.916082 -0.90302017 -5.5784159 1.7689041 1.1004513 -11.916082 0 30100 -11.916083 -11.916083 -0.0025842219 -0.015937978 0.0017236504 0.0064616624 -11.916083 0 30200 -11.916083 -11.916083 -2.4217015e-05 -0.0001008268 0.0001434013 -0.00011522555 -11.916083 0 30300 -11.916083 -11.916083 -7.884442e-07 1.2079047e-06 1.5008264e-06 -5.0740637e-06 -11.916083 0 30339 -11.916083 -11.916083 -2.4668522e-09 -2.6488062e-08 7.074794e-09 1.2012712e-08 -11.916083 0 Loop time of 0.547141 on 1 procs for 355 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 = -11.9160785258 -11.9160827061 -11.9160827061 Force two-norm initial, final = 0.00960728 1.80687e-10 Force max component initial, final = 0.00793522 3.54969e-11 Final line search alpha, max atom move = 0.5 1.77484e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46798 | 0.46798 | 0.46798 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 3.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.06 Other | | 0.05833 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30339 -11.916693 -11.916693 -6.866356 5.7725167 -8.2522712 -18.119314 -11.916693 0 30400 -11.916697 -11.916697 0.5063213 1.0028269 0.2436609 0.27247607 -11.916697 0 30500 -11.916697 -11.916697 0.00016049482 0.00047933093 0.0023643752 -0.0023622217 -11.916697 0 30600 -11.916697 -11.916697 1.0858359e-06 3.3449453e-06 -4.6821319e-06 4.5946943e-06 -11.916697 0 30694 -11.916697 -11.916697 -1.3767414e-09 -3.5918403e-08 -1.31978e-08 4.4985979e-08 -11.916697 0 Loop time of 0.647954 on 1 procs for 355 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9166926349 -11.9166970392 -11.9166970392 Force two-norm initial, final = 0.00988523 8.52333e-11 Force max component initial, final = 0.00813436 2.01958e-11 Final line search alpha, max atom move = 0.5 1.00979e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54536 | 0.54536 | 0.54536 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 3.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.06 Other | | 0.08115 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30694 -11.917321 -11.917321 -7.0175927 6.0374058 -8.5746768 -18.515507 -11.917321 0 30700 -11.917324 -11.917324 -0.88997122 -1.0359279 -1.3409652 -0.29302054 -11.917324 0 30800 -11.917326 -11.917326 0.0026399802 -0.010917275 -0.012377934 0.03121515 -11.917326 0 30900 -11.917326 -11.917326 1.0510596e-05 0.00058395087 0.00053405003 -0.0010864691 -11.917326 0 30903 -11.917326 -11.917326 -0.0019623825 -0.0012896451 -0.0016002252 -0.0029972772 -11.917326 0 Loop time of 0.377465 on 1 procs for 209 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 = -11.9173210512 -11.9173256624 -11.9173256624 Force two-norm initial, final = 0.0101429 1.65069e-06 Force max component initial, final = 0.00831194 1.34554e-06 Final line search alpha, max atom move = 1 1.34554e-06 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3224 | 0.3224 | 0.3224 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 3.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Other | | 0.04295 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30903 -11.917962 -11.917962 -7.1510402 6.3041616 -8.8946593 -18.862623 -11.917962 0 31000 -11.917967 -11.917967 0.066132248 0.074062945 0.03355671 0.090777089 -11.917967 0 31100 -11.917967 -11.917967 0.00036738346 0.00046246257 0.00030305107 0.00033663672 -11.917967 0 31200 -11.917967 -11.917967 1.8677125e-05 -6.2766157e-06 3.5131155e-05 2.7176837e-05 -11.917967 0 31258 -11.917967 -11.917967 -1.1352187e-09 -2.2633083e-08 8.460856e-09 1.0766571e-08 -11.917967 0 Loop time of 0.764989 on 1 procs for 355 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.917962059 -11.9179668563 -11.9179668563 Force two-norm initial, final = 0.0103798 1.03201e-10 Force max component initial, final = 0.00846747 2.55468e-11 Final line search alpha, max atom move = 0.5 1.27734e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65458 | 0.65458 | 0.65458 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 3.53 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.05 Other | | 0.08293 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31258 -11.918614 -11.918614 -7.2591178 6.5766291 -9.2066882 -19.147294 -11.918614 0 31300 -11.918619 -11.918619 -0.25588003 -0.57362188 -0.06927524 -0.12474298 -11.918619 0 31400 -11.918619 -11.918619 -0.01698812 -0.046635952 0.01558311 -0.019911519 -11.918619 0 31449 -11.918619 -11.918619 0.0042670469 0.0064093801 1.6714281e-05 0.0063750462 -11.918619 0 Loop time of 0.351246 on 1 procs for 191 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 = -11.9186137807 -11.9186187401 -11.9186187401 Force two-norm initial, final = 0.0105906 4.09232e-06 Force max component initial, final = 0.00859495 2.87692e-06 Final line search alpha, max atom move = 1 2.87692e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30341 | 0.30341 | 0.30341 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 3.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.06 Other | | 0.03681 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31449 -11.919274 -11.919274 -7.3416678 6.857302 -9.5147595 -19.367546 -11.919274 0 31500 -11.919279 -11.919279 -0.080172436 0.6188962 0.27376474 -1.1331782 -11.919279 0 31600 -11.919279 -11.919279 -0.0024691269 0.0024154936 -0.0096313563 -0.00019151801 -11.919279 0 31681 -11.919279 -11.919279 -1.5862075e-05 4.7657988e-05 -0.00034148589 0.00024624168 -11.919279 0 Loop time of 0.421166 on 1 procs for 232 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 = -11.919274168 -11.9192792611 -11.9192792611 Force two-norm initial, final = 0.0107756 2.39424e-07 Force max component initial, final = 0.00869351 1.5328e-07 Final line search alpha, max atom move = 1 1.5328e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36358 | 0.36358 | 0.36358 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 3.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06 Other | | 0.04258 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31681 -11.919941 -11.919941 -7.4076627 7.128184 -9.8167753 -19.534397 -11.919941 0 31700 -11.919946 -11.919946 0.18494157 0.36681546 -0.50190449 0.68991374 -11.919946 0 31800 -11.919946 -11.919946 0.41905279 0.31546921 0.38164823 0.56004095 -11.919946 0 31900 -11.919946 -11.919946 0.11854161 0.13713632 -0.033702407 0.2521909 -11.919946 0 32000 -11.919946 -11.919946 0.046499506 0.020877407 0.043619387 0.075001725 -11.919946 0 32100 -11.919946 -11.919946 0.0029343417 -0.00094182442 0.0043722703 0.0053725793 -11.919946 0 32140 -11.919946 -11.919946 -3.0513897e-05 -8.6555223e-05 -4.0895341e-05 3.5908873e-05 -11.919946 0 Loop time of 0.937802 on 1 procs for 459 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9199409901 -11.9199461847 -11.9199461847 Force two-norm initial, final = 0.0109361 5.51358e-08 Force max component initial, final = 0.00876809 3.88483e-08 Final line search alpha, max atom move = 0.5 1.94241e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81365 | 0.81365 | 0.81365 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 2.93 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.09604 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32140 -11.920613 -11.920613 -9.1651975 6.4809525 -10.207144 -23.769401 -11.920613 0 32200 -11.920618 -11.920618 0.055901605 0.10149283 0.034803896 0.031408088 -11.920618 0 32283 -11.920618 -11.920618 0.00025856819 0.0013254202 -0.00014245162 -0.000407264 -11.920618 0 Loop time of 0.425355 on 1 procs for 143 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9206126277 -11.9206184972 -11.9206184972 Force two-norm initial, final = 0.012524 8.41583e-07 Force max component initial, final = 0.0106686 5.94858e-07 Final line search alpha, max atom move = 0.5 2.97429e-07 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37657 | 0.37657 | 0.37657 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 5.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Other | | 0.02685 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 32283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32283 -11.921288 -11.921288 -7.4602767 7.7010486 -10.406569 -19.675309 -11.921288 0 32300 -11.921292 -11.921292 0.18698475 0.31420885 0.13391288 0.11283251 -11.921292 0 32400 -11.921293 -11.921293 -0.099269284 -0.053461853 -0.12110062 -0.12324538 -11.921293 0 32500 -11.921293 -11.921293 0.004393862 0.00776438 0.005166075 0.00025113101 -11.921293 0 32591 -11.921293 -11.921293 -0.00021161765 -4.7186607e-05 -0.00027381493 -0.00031385142 -11.921293 0 Loop time of 0.526221 on 1 procs for 308 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 = -11.9212875788 -11.921292873 -11.921292873 Force two-norm initial, final = 0.0111818 1.97594e-07 Force max component initial, final = 0.00883063 1.40863e-07 Final line search alpha, max atom move = 1 1.40863e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45703 | 0.45703 | 0.45703 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.06 Other | | 0.05111 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 32591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32591 -11.92196 -11.92196 -7.4350154 7.9850066 -10.683164 -19.606889 -11.92196 0 32600 -11.921965 -11.921965 3.8118024 2.3496644 7.1389337 1.9468092 -11.921965 0 32700 -11.921966 -11.921966 0.12368515 0.1336074 0.075290507 0.16215754 -11.921966 0 32800 -11.921966 -11.921966 -0.069833597 -0.056166567 -0.095521337 -0.057812886 -11.921966 0 32900 -11.921966 -11.921966 -0.0050387088 -0.0043026472 -0.0030118929 -0.0078015862 -11.921966 0 33000 -11.921966 -11.921966 -0.00092450032 -0.00063234905 -0.0011968041 -0.00094434785 -11.921966 0 33100 -11.921966 -11.921966 -1.4131423e-05 -3.7522516e-05 -5.4829638e-05 4.9957886e-05 -11.921966 0 33200 -11.921966 -11.921966 1.4357949e-07 1.3381423e-08 1.6593803e-07 2.5141902e-07 -11.921966 0 33300 -11.921966 -11.921966 2.8603526e-10 7.3824772e-09 -1.0211763e-08 3.6873914e-09 -11.921966 0 33390 -11.921966 -11.921966 2.155073e-10 -5.6470211e-10 -5.1601493e-10 1.7272389e-09 -11.921966 0 Loop time of 1.36987 on 1 procs for 799 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 = -11.9219604947 -11.9219657725 -11.9219657725 Force two-norm initial, final = 0.0112471 1.06059e-12 Force max component initial, final = 0.0087996 7.75195e-13 Final line search alpha, max atom move = 1 7.75195e-13 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046271 | 0.046271 | 0.046271 | 0.0 | 3.38 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1346 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 33390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33390 -11.922629 -11.922629 -7.3755877 8.2723479 -10.948469 -19.450642 -11.922629 0 33400 -11.922633 -11.922633 -0.7574911 -0.56500588 -0.25613998 -1.4513275 -11.922633 0 33500 -11.922634 -11.922634 -0.0066198789 -0.028707519 -0.0065842032 0.015432086 -11.922634 0 33600 -11.922634 -11.922634 0.003830329 0.0086769821 0.0027080257 0.00010597932 -11.922634 0 33700 -11.922634 -11.922634 7.3487976e-05 -0.00023410012 0.00052341723 -6.8853177e-05 -11.922634 0 33719 -11.922634 -11.922634 -9.8077466e-06 9.4192115e-06 -4.2596972e-05 3.7545211e-06 -11.922634 0 Loop time of 0.550085 on 1 procs for 329 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9226289285 -11.9226341441 -11.9226341441 Force two-norm initial, final = 0.0112773 2.82863e-08 Force max component initial, final = 0.00872916 1.91166e-08 Final line search alpha, max atom move = 1 1.91166e-08 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47537 | 0.47537 | 0.47537 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.46 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.06 Other | | 0.05523 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 33719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33719 -11.92329 -11.92329 -7.2806599 8.5611509 -11.201855 -19.201275 -11.92329 0 33800 -11.923295 -11.923295 -0.00067537294 -0.00030343933 -0.016292293 0.014569613 -11.923295 0 33900 -11.923295 -11.923295 -0.00075527992 -0.0014108025 -0.0005306253 -0.00032441199 -11.923295 0 34000 -11.923295 -11.923295 2.3697268e-06 2.5289485e-06 -5.4388179e-07 5.1241137e-06 -11.923295 0 34079 -11.923295 -11.923295 2.3362803e-07 1.3684723e-07 2.6816211e-07 2.9587476e-07 -11.923295 0 Loop time of 0.604071 on 1 procs for 360 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9232896118 -11.9232947173 -11.9232947173 Force two-norm initial, final = 0.011271 2.66817e-10 Force max component initial, final = 0.00861694 1.32781e-10 Final line search alpha, max atom move = 1 1.32781e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51781 | 0.51781 | 0.51781 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.61 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.06 Other | | 0.06401 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 34079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34079 -11.923939 -11.923939 -7.1477392 8.8508706 -11.441485 -18.852603 -11.923939 0 34100 -11.923944 -11.923944 -3.9448958 -5.175202 -3.3019601 -3.3575252 -11.923944 0 34200 -11.923944 -11.923944 -0.068913338 -0.22217969 0.21000959 -0.19456992 -11.923944 0 34300 -11.923944 -11.923944 -0.05382297 0.10939818 0.044900732 -0.31576783 -11.923944 0 34400 -11.923944 -11.923944 -0.044291225 -0.06886109 -0.02736924 -0.036643345 -11.923944 0 34500 -11.923944 -11.923944 -0.021674201 -0.01831845 -0.038031725 -0.0086724295 -11.923944 0 34600 -11.923944 -11.923944 -0.00017649344 7.1428788e-05 -0.00039476127 -0.00020614783 -11.923944 0 34700 -11.923944 -11.923944 1.2923932e-05 -9.2794858e-06 4.1186023e-05 6.8652583e-06 -11.923944 0 34785 -11.923944 -11.923944 1.0605271e-08 -7.9580166e-07 4.4546583e-07 3.8215165e-07 -11.923944 0 Loop time of 1.15573 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.923939054 -11.923944 -11.923944 Force two-norm initial, final = 0.0112265 1.89099e-09 Force max component initial, final = 0.00846017 4.64587e-10 Final line search alpha, max atom move = 0.5 2.32293e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98461 | 0.98461 | 0.98461 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040828 | 0.040828 | 0.040828 | 0.0 | 3.53 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.1294 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 34785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34785 -11.924574 -11.924574 -6.9746131 9.1408522 -11.665965 -18.398726 -11.924574 0 34800 -11.924578 -11.924578 -4.2061535 -6.7248637 -2.2042329 -3.6893639 -11.924578 0 34900 -11.924578 -11.924578 0.0072712294 -0.037310106 0.023247528 0.035876266 -11.924578 0 35000 -11.924578 -11.924578 5.9579579e-05 -0.00011981484 5.0509094e-05 0.00024804448 -11.924578 0 35100 -11.924578 -11.924578 3.6010899e-06 4.0323692e-06 4.4226805e-06 2.3482201e-06 -11.924578 0 35200 -11.924578 -11.924578 -2.06856e-08 -7.7173686e-09 -3.069214e-08 -2.3647291e-08 -11.924578 0 35300 -11.924578 -11.924578 1.4488529e-08 1.9148379e-09 9.5072303e-09 3.2043519e-08 -11.924578 0 35400 -11.924578 -11.924578 1.2563028e-09 1.2014497e-10 3.1862164e-09 4.6254689e-10 -11.924578 0 35417 -11.924578 -11.924578 -3.8050709e-10 5.7663945e-10 -4.7430148e-10 -1.2438592e-09 -11.924578 0 Loop time of 1.11026 on 1 procs for 632 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 = -11.9245735433 -11.9245782799 -11.9245782799 Force two-norm initial, final = 0.0111426 6.74851e-13 Force max component initial, final = 0.00825621 5.58173e-13 Final line search alpha, max atom move = 1 5.58173e-13 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95203 | 0.95203 | 0.95203 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 3.36 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.12 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 35417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35417 -11.925189 -11.925189 -6.7590749 9.43028 -11.87366 -17.833845 -11.925189 0 35500 -11.925194 -11.925194 0.29844053 0.067195739 0.50473733 0.32338853 -11.925194 0 35600 -11.925194 -11.925194 0.088412304 0.17312797 -0.038942938 0.13105188 -11.925194 0 35700 -11.925194 -11.925194 -0.00057452109 0.065772363 -0.01755427 -0.049941655 -11.925194 0 35800 -11.925194 -11.925194 0.0051158406 0.0075851399 0.0019690532 0.0057933288 -11.925194 0 35885 -11.925194 -11.925194 1.4008727e-05 0.00041672781 -0.00086578856 0.00049108693 -11.925194 0 Loop time of 0.758591 on 1 procs for 468 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 = -11.9251891508 -11.9251936287 -11.9251936287 Force two-norm initial, final = 0.0110186 5.57709e-07 Force max component initial, final = 0.00800246 3.88498e-07 Final line search alpha, max atom move = 1 3.88498e-07 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64968 | 0.64968 | 0.64968 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 3.64 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.07 Other | | 0.08064 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 35885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35885 -11.925782 -11.925782 -6.9311057 8.7055173 -12.281543 -17.217291 -11.925782 0 35900 -11.925786 -11.925786 4.8515861 1.4869598 7.3776831 5.6901154 -11.925786 0 36000 -11.925786 -11.925786 -0.020858683 -0.025366389 -0.019304588 -0.017905073 -11.925786 0 36100 -11.925786 -11.925786 -0.00032503106 0.00012586451 -0.00065903615 -0.00044192155 -11.925786 0 36143 -11.925786 -11.925786 7.2185593e-05 5.2062967e-05 7.0958079e-05 9.3535733e-05 -11.925786 0 Loop time of 0.544066 on 1 procs for 258 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9257822218 -11.9257864102 -11.9257864102 Force two-norm initial, final = 0.0107545 5.78635e-08 Force max component initial, final = 0.00772555 4.19706e-08 Final line search alpha, max atom move = 1 4.19706e-08 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45391 | 0.45391 | 0.45391 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 5.70 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.05875 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 36143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36143 -11.926348 -11.926348 -6.1961484 9.9964782 -12.235023 -16.349901 -11.926348 0 36200 -11.926352 -11.926352 -5.7151556e-05 0.14162247 0.44381138 -0.58560531 -11.926352 0 36300 -11.926352 -11.926352 -0.019125596 -0.013726875 -0.018554993 -0.025094919 -11.926352 0 36400 -11.926352 -11.926352 0.00033126251 0.001719073 0.00037978666 -0.0011050721 -11.926352 0 36500 -11.926352 -11.926352 0.00030790677 -0.00064436692 0.00064292807 0.00092515915 -11.926352 0 36600 -11.926352 -11.926352 -1.0132738e-07 -3.1772656e-06 1.5566061e-06 1.3166774e-06 -11.926352 0 36700 -11.926352 -11.926352 -6.8681874e-07 -1.221494e-06 -4.6877684e-07 -3.7018536e-07 -11.926352 0 36800 -11.926352 -11.926352 3.0138859e-09 -4.9976188e-09 -9.0163065e-09 2.3055583e-08 -11.926352 0 36847 -11.926352 -11.926352 6.8696901e-10 -7.0827481e-10 1.2036044e-09 1.5655774e-09 -11.926352 0 Loop time of 1.35677 on 1 procs for 704 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9263483028 -11.9263521258 -11.9263521258 Force two-norm initial, final = 0.0106501 9.53868e-13 Force max component initial, final = 0.0073361 7.02472e-13 Final line search alpha, max atom move = 1 7.02472e-13 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 3.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1376 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36847 -11.926883 -11.926883 -5.8413785 10.277828 -12.382361 -15.419603 -11.926883 0 36900 -11.926886 -11.926886 -0.59886104 -0.13682359 -0.84644525 -0.81331428 -11.926886 0 37000 -11.926886 -11.926886 -0.0081028509 0.0066325498 -0.018177554 -0.012763548 -11.926886 0 37100 -11.926886 -11.926886 -1.3059354e-05 -2.2339695e-06 -1.6382061e-05 -2.0562033e-05 -11.926886 0 37200 -11.926886 -11.926886 -2.7261084e-07 9.5073785e-07 4.815704e-06 -6.5842744e-06 -11.926886 0 37202 -11.926886 -11.926886 1.6751305e-09 -2.1638432e-09 -3.6299601e-08 4.3488836e-08 -11.926886 0 Loop time of 0.551905 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.926882509 -11.9268859451 -11.9268859451 Force two-norm initial, final = 0.0104082 5.79981e-10 Force max component initial, final = 0.00691848 1.23906e-10 Final line search alpha, max atom move = 0.5 6.19532e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4713 | 0.4713 | 0.4713 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.07 Other | | 0.05954 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 37202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37202 -11.92738 -11.92738 -5.4366928 10.553931 -12.506019 -14.35799 -11.92738 0 37300 -11.927383 -11.927383 -0.12601801 -0.17730826 -0.13064928 -0.070096494 -11.927383 0 37400 -11.927383 -11.927383 -4.7279426e-05 8.0909696e-05 9.9305748e-06 -0.00023267855 -11.927383 0 37500 -11.927383 -11.927383 -2.733068e-06 6.7130527e-07 -1.6986059e-06 -7.1719033e-06 -11.927383 0 37557 -11.927383 -11.927383 -3.8362324e-10 -6.4634104e-10 -3.8842481e-09 3.3797195e-09 -11.927383 0 Loop time of 0.983727 on 1 procs for 355 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9273801928 -11.9273832119 -11.9273832119 Force two-norm initial, final = 0.0101314 5.91696e-11 Force max component initial, final = 0.00644198 1.63057e-11 Final line search alpha, max atom move = 0.5 8.15283e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79535 | 0.79535 | 0.79535 | 0.0 | 80.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04976 | 0.04976 | 0.04976 | 0.0 | 5.06 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.04 Other | | 0.1382 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 37557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37557 -11.927837 -11.927837 -4.9809239 10.82313 -12.604368 -13.161534 -11.927837 0 37600 -11.927839 -11.927839 -0.21255225 0.40628943 0.38059954 -1.4245457 -11.927839 0 37700 -11.927839 -11.927839 -0.00355835 -0.0054020357 -0.0042666535 -0.0010063609 -11.927839 0 37800 -11.927839 -11.927839 -3.1411699e-06 -1.4016221e-05 -2.5543061e-05 3.0135772e-05 -11.927839 0 37900 -11.927839 -11.927839 -3.7555732e-07 -2.0226044e-07 -1.5330924e-07 -7.7110229e-07 -11.927839 0 37912 -11.927839 -11.927839 2.0005365e-10 2.5325567e-08 -2.1954044e-10 -2.4505866e-08 -11.927839 0 Loop time of 0.597815 on 1 procs for 355 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 = -11.9278365688 -11.9278391509 -11.9278391509 Force two-norm initial, final = 0.00982457 5.13187e-11 Force max component initial, final = 0.00590502 1.41579e-11 Final line search alpha, max atom move = 0.5 7.07897e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50733 | 0.50733 | 0.50733 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 3.77 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.07 Other | | 0.06738 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 37912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37912 -11.928247 -11.928247 -4.4732083 11.083645 -12.675766 -11.827504 -11.928247 0 38000 -11.928249 -11.928249 -0.0200058 -0.085026227 -0.02261142 0.047620247 -11.928249 0 38100 -11.928249 -11.928249 0.00010669792 0.0024918111 -0.00024689191 -0.0019248254 -11.928249 0 38200 -11.928249 -11.928249 -0.00090602854 -0.00029150024 -0.00047322094 -0.0019533644 -11.928249 0 38300 -11.928249 -11.928249 0.00011059224 8.3044958e-05 0.00014995591 9.8775867e-05 -11.928249 0 38400 -11.928249 -11.928249 -0.00012874155 -0.00016463145 -0.0001026186 -0.0001189746 -11.928249 0 38500 -11.928249 -11.928249 4.5978489e-05 5.8508582e-06 8.2121435e-05 4.9963175e-05 -11.928249 0 38600 -11.928249 -11.928249 -1.0489127e-05 -1.3050837e-05 -6.0141635e-06 -1.240238e-05 -11.928249 0 38618 -11.928249 -11.928249 6.9429956e-08 1.068095e-07 -2.7283251e-07 3.7431288e-07 -11.928249 0 Loop time of 1.1159 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9282467676 -11.9282489049 -11.9282489049 Force two-norm initial, final = 0.00949502 4.99167e-09 Force max component initial, final = 0.00568694 1.03097e-09 Final line search alpha, max atom move = 0.5 5.15485e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9504 | 0.9504 | 0.9504 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 3.76 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1227 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38618 -11.928606 -11.928606 -3.9131283 11.333524 -12.718673 -10.354235 -11.928606 0 38700 -11.928608 -11.928608 0.083269619 0.10360625 0.077211854 0.068990751 -11.928608 0 38800 -11.928608 -11.928608 -0.033262151 -0.0053723615 -0.037508087 -0.056906004 -11.928608 0 38900 -11.928608 -11.928608 2.6045302e-05 -0.00018533834 0.00011400405 0.00014947019 -11.928608 0 38973 -11.928608 -11.928608 2.4737354e-08 1.18179e-06 -2.2262648e-06 1.1186868e-06 -11.928608 0 Loop time of 0.703738 on 1 procs for 355 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9286058811 -11.9286075806 -11.9286075806 Force two-norm initial, final = 0.00915287 8.9222e-09 Force max component initial, final = 0.00570607 2.10109e-09 Final line search alpha, max atom move = 0.5 1.05054e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 82.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 3.17 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.1038 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38973 -11.928909 -11.928909 -3.3007816 11.570654 -12.731692 -8.7413065 -11.928909 0 39000 -11.92891 -11.92891 -0.13604812 -0.2055483 -0.33927866 0.13668262 -11.92891 0 39100 -11.92891 -11.92891 -0.0030901826 -0.015792022 0.011349863 -0.0048283882 -11.92891 0 39200 -11.92891 -11.92891 -3.3411894e-06 -2.0261465e-06 -4.0247657e-06 -3.9726559e-06 -11.92891 0 39300 -11.92891 -11.92891 -1.8194672e-06 -1.1467727e-06 -2.0891336e-06 -2.2224954e-06 -11.92891 0 39342 -11.92891 -11.92891 6.1887782e-09 7.0680736e-09 5.1577607e-09 6.3405002e-09 -11.92891 0 Loop time of 0.618042 on 1 procs for 369 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 = -11.9289090143 -11.9289102995 -11.9289102995 Force two-norm initial, final = 0.00881189 7.44926e-12 Force max component initial, final = 0.00571181 3.17075e-12 Final line search alpha, max atom move = 1 3.17075e-12 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52515 | 0.52515 | 0.52515 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.90 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.07 Other | | 0.06824 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39342 -11.929151 -11.929151 -2.6368475 11.792773 -12.713602 -6.9897138 -11.929151 0 39400 -11.929152 -11.929152 -0.06779999 -0.062612704 -0.069284279 -0.071502989 -11.929152 0 39500 -11.929152 -11.929152 0.020120324 0.028369426 0.0076694562 0.024322092 -11.929152 0 39600 -11.929152 -11.929152 -1.4070976e-05 2.2077369e-06 -1.550731e-05 -2.8913354e-05 -11.929152 0 39673 -11.929152 -11.929152 4.0447196e-06 3.0238171e-06 4.6559586e-06 4.4543832e-06 -11.929152 0 Loop time of 0.625402 on 1 procs for 331 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 = -11.9291513433 -11.9291522569 -11.9291522569 Force two-norm initial, final = 0.00849009 4.7295e-09 Force max component initial, final = 0.0057036 2.08883e-09 Final line search alpha, max atom move = 1 2.08883e-09 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53029 | 0.53029 | 0.53029 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023976 | 0.023976 | 0.023976 | 0.0 | 3.83 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.06 Other | | 0.07065 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39673 -11.929328 -11.929328 -1.9226435 11.997507 -12.663419 -5.1020182 -11.929328 0 39700 -11.929329 -11.929329 -0.0050380143 -0.0023784278 0.0421543 -0.054889915 -11.929329 0 39800 -11.929329 -11.929329 -0.00026179323 0.0060503961 -0.0048157353 -0.0020200405 -11.929329 0 39900 -11.929329 -11.929329 1.2275274e-06 -1.8645628e-06 3.3095448e-06 2.2376002e-06 -11.929329 0 39999 -11.929329 -11.929329 1.7061507e-09 1.4067435e-08 -2.1528908e-09 -6.7960917e-09 -11.929329 0 Loop time of 0.597795 on 1 procs for 326 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9293281802 -11.9293287852 -11.9293287852 Force two-norm initial, final = 0.00820996 1.58878e-11 Force max component initial, final = 0.00568102 6.31054e-12 Final line search alpha, max atom move = 0.5 3.15527e-12 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49559 | 0.49559 | 0.49559 | 0.0 | 82.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 5.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.06644 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39999 -11.929435 -11.929435 -1.1601949 12.182377 -12.580446 -3.0825158 -11.929435 0 40000 -11.929435 -11.929435 1.4500422 1.8712644 0.63070375 1.8481586 -11.929435 0 40100 -11.929435 -11.929435 0.011468057 0.0060934924 0.011584443 0.016726235 -11.929435 0 40200 -11.929435 -11.929435 3.2500305e-05 3.3657965e-05 4.3308405e-05 2.0534544e-05 -11.929435 0 40300 -11.929435 -11.929435 2.2066948e-08 2.1307224e-08 1.1982852e-07 -7.4934896e-08 -11.929435 0 40400 -11.929435 -11.929435 2.6294541e-08 3.0239937e-08 1.6510749e-08 3.2132937e-08 -11.929435 0 40408 -11.929435 -11.929435 6.5901113e-10 -5.0554799e-09 -1.8545023e-10 7.2179635e-09 -11.929435 0 Loop time of 0.764688 on 1 procs for 409 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 = -11.9294350415 -11.9294354225 -11.9294354225 Force two-norm initial, final = 0.00799806 4.49409e-12 Force max component initial, final = 0.00564375 3.23808e-12 Final line search alpha, max atom move = 1 3.23808e-12 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6316 | 0.6316 | 0.6316 | 0.0 | 82.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035599 | 0.035599 | 0.035599 | 0.0 | 4.66 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.09688 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40408 -11.929468 -11.929468 -0.35223106 12.344873 -12.464271 -0.93729522 -11.929468 0 40470 -11.929468 -11.929468 -0.0011006021 -0.0042027004 0.0037670662 -0.002866172 -11.929468 0 Loop time of 0.126112 on 1 procs for 62 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9294677206 -11.9294679844 -11.9294679844 Force two-norm initial, final = 0.00788313 3.01704e-06 Force max component initial, final = 0.0055916 1.88529e-06 Final line search alpha, max atom move = 1 1.88529e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10925 | 0.10925 | 0.10925 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041287 | 0.0041287 | 0.0041287 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.06 Other | | 0.01266 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40470 -11.929429 -11.929429 0.41943993 -12.346256 12.490268 1.1143076 -11.929429 0 40500 -11.92943 -11.92943 -0.086286889 0.0079171708 -0.14566695 -0.12111089 -11.92943 0 40600 -11.92943 -11.92943 -0.0005639193 0.00020834418 -0.00029199867 -0.0016081034 -11.92943 0 40700 -11.92943 -11.92943 2.0233672e-08 -2.8314796e-07 2.5390409e-07 8.9944894e-08 -11.92943 0 40800 -11.92943 -11.92943 -1.2759493e-10 -1.3883484e-10 -2.9697764e-10 5.302769e-11 -11.92943 0 40802 -11.92943 -11.92943 6.1591737e-11 -2.0698601e-09 2.0551607e-09 1.9947452e-10 -11.92943 0 Loop time of 0.591121 on 1 procs for 332 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 = -11.9294294916 -11.9294297604 -11.9294297604 Force two-norm initial, final = 0.0078973 1.32575e-12 Force max component initial, final = 0.00560325 9.28603e-13 Final line search alpha, max atom move = 1 9.28603e-13 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50179 | 0.50179 | 0.50179 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.63 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.07 Other | | 0.06732 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40802 -11.929317 -11.929317 1.2275352 -12.198125 12.622365 3.2583661 -11.929317 0 40900 -11.929318 -11.929318 -0.0018559199 0.0030899807 -0.0036753001 -0.0049824404 -11.929318 0 40915 -11.929318 -11.929318 -5.0643876e-05 -0.00087926261 0.000573369 0.00015396198 -11.929318 0 Loop time of 0.186051 on 1 procs for 113 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 = -11.9293174248 -11.9293178205 -11.9293178205 Force two-norm initial, final = 0.00803259 5.4818e-07 Force max component initial, final = 0.00566253 3.94467e-07 Final line search alpha, max atom move = 1 3.94467e-07 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15861 | 0.15861 | 0.15861 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070953 | 0.0070953 | 0.0070953 | 0.0 | 3.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.07 Other | | 0.02019 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40915 -11.929136 -11.929136 1.9908957 -12.030964 12.724659 5.2789924 -11.929136 0 41000 -11.929136 -11.929136 0.023286445 0.011040492 0.036638665 0.022180177 -11.929136 0 41029 -11.929136 -11.929136 -0.0019585214 0.00080282129 -0.0026838832 -0.0039945023 -11.929136 0 Loop time of 0.204806 on 1 procs for 114 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9291357432 -11.9291363714 -11.9291363714 Force two-norm initial, final = 0.00826518 2.61694e-06 Force max component initial, final = 0.00570845 1.79198e-06 Final line search alpha, max atom move = 1 1.79198e-06 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17337 | 0.17337 | 0.17337 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076995 | 0.0076995 | 0.0076995 | 0.0 | 3.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.06 Other | | 0.02359 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41029 -11.928889 -11.928889 2.7056783 -11.839536 12.789101 7.1674691 -11.928889 0 41100 -11.92889 -11.92889 -0.10486208 0.30816055 -0.17789297 -0.44485381 -11.92889 0 41200 -11.92889 -11.92889 -0.0012059981 -0.0010674274 -0.0010002673 -0.0015502994 -11.92889 0 41203 -11.92889 -11.92889 0.00079411408 0.00099932438 0.00057319398 0.00080982388 -11.92889 0 Loop time of 0.29379 on 1 procs for 174 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 = -11.9288889477 -11.9288898914 -11.9288898914 Force two-norm initial, final = 0.00856097 9.87472e-07 Force max component initial, final = 0.00573741 4.4834e-07 Final line search alpha, max atom move = 1 4.4834e-07 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24859 | 0.24859 | 0.24859 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 3.79 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.07 Other | | 0.03382 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41203 -11.928582 -11.928582 3.3760211 -11.630374 12.826612 8.931826 -11.928582 0 41300 -11.928583 -11.928583 -0.013273923 -0.0023711064 -0.016741542 -0.020709121 -11.928583 0 41400 -11.928583 -11.928583 -1.4513901e-06 -3.8767518e-07 -4.1583006e-06 1.9180561e-07 -11.928583 0 41500 -11.928583 -11.928583 -1.6384109e-08 -4.55296e-08 3.1533894e-08 -3.5156621e-08 -11.928583 0 41502 -11.928583 -11.928583 -1.3695553e-08 -2.0473414e-09 -3.4600865e-08 -4.438453e-09 -11.928583 0 Loop time of 0.737797 on 1 procs for 299 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 = -11.9285817371 -11.9285830588 -11.9285830588 Force two-norm initial, final = 0.00890027 2.03281e-11 Force max component initial, final = 0.00575431 1.55223e-11 Final line search alpha, max atom move = 1 1.55223e-11 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61502 | 0.61502 | 0.61502 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.06 Other | | 0.1006 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41502 -11.928219 -11.928219 3.9920348 -11.405573 12.827672 10.554005 -11.928219 0 41600 -11.928221 -11.928221 0.01991985 0.054696232 -0.056227852 0.061291169 -11.928221 0 41700 -11.928221 -11.928221 0.0049681783 0.0068511918 0.0056937144 0.0023596287 -11.928221 0 41800 -11.928221 -11.928221 0.00054039035 0.0003948245 0.00019428782 0.0010320587 -11.928221 0 41857 -11.928221 -11.928221 2.9925658e-07 7.3990146e-06 -4.084151e-06 -2.4170939e-06 -11.928221 0 Loop time of 0.636348 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9282189421 -11.9282206841 -11.9282206841 Force two-norm initial, final = 0.00925519 3.58581e-08 Force max component initial, final = 0.00575487 7.92197e-09 Final line search alpha, max atom move = 0.5 3.96099e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53813 | 0.53813 | 0.53813 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 3.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.07 Other | | 0.07315 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41857 -11.927805 -11.927805 4.5570365 -11.165185 12.797738 12.038556 -11.927805 0 41900 -11.927808 -11.927808 -0.0065121606 -0.20092763 0.02899665 0.1523945 -11.927808 0 42000 -11.927808 -11.927808 0.0041354411 -0.0090060948 0.0056329409 0.015779477 -11.927808 0 42100 -11.927808 -11.927808 6.1547193e-07 -6.4638252e-06 -6.4763361e-06 1.4786577e-05 -11.927808 0 42200 -11.927808 -11.927808 -2.3414762e-06 -2.1977712e-06 -1.0793905e-05 5.967248e-06 -11.927808 0 42300 -11.927808 -11.927808 3.4448499e-08 1.7093882e-07 9.992021e-08 -1.6751353e-07 -11.927808 0 42359 -11.927808 -11.927808 3.9019541e-09 7.8561962e-09 4.044812e-09 -1.9514599e-10 -11.927808 0 Loop time of 1.02715 on 1 procs for 502 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 = -11.9278054616 -11.9278076464 -11.9278076464 Force two-norm initial, final = 0.00960965 4.06742e-12 Force max component initial, final = 0.00574155 3.52482e-12 Final line search alpha, max atom move = 1 3.52482e-12 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85392 | 0.85392 | 0.85392 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04874 | 0.04874 | 0.04874 | 0.0 | 4.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.1238 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42359 -11.927346 -11.927346 5.0698388 -10.912427 12.737594 13.38435 -11.927346 0 42400 -11.927349 -11.927349 0.00023561281 0.17484076 0.064892206 -0.23902613 -11.927349 0 42500 -11.927349 -11.927349 -0.0061998608 0.0067952214 -0.0056632104 -0.019731594 -11.927349 0 42600 -11.927349 -11.927349 -0.00054939433 -7.0097654e-05 -0.00066209077 -0.00091599456 -11.927349 0 42700 -11.927349 -11.927349 -7.4108315e-06 -6.2806972e-06 -6.9364089e-06 -9.0153885e-06 -11.927349 0 42714 -11.927349 -11.927349 -6.2055269e-09 -4.3683251e-07 -5.6919164e-07 9.8740757e-07 -11.927349 0 Loop time of 0.619183 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9273462024 -11.927348836 -11.927348836 Force two-norm initial, final = 0.00995 2.61778e-09 Force max component initial, final = 0.00600485 6.2535e-10 Final line search alpha, max atom move = 0.5 3.12675e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52599 | 0.52599 | 0.52599 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 3.66 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Other | | 0.07005 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42714 -11.926846 -11.926846 5.5306003 -10.649319 12.648736 14.592384 -11.926846 0 42800 -11.926849 -11.926849 -0.090830518 -0.054049342 -0.090406869 -0.12803534 -11.926849 0 42900 -11.926849 -11.926849 0.00031453275 -0.0011698707 -0.00052827019 0.0026417391 -11.926849 0 43000 -11.926849 -11.926849 0.0002866131 0.00017558455 0.00045547328 0.00022878148 -11.926849 0 43070 -11.926849 -11.926849 6.4294901e-08 8.1381857e-08 6.7915249e-08 4.3587596e-08 -11.926849 0 Loop time of 0.625687 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9268460287 -11.9268491027 -11.9268491027 Force two-norm initial, final = 0.0102661 2.01309e-09 Force max component initial, final = 0.00654699 3.66039e-10 Final line search alpha, max atom move = 0.5 1.83019e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52918 | 0.52918 | 0.52918 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 3.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.06 Other | | 0.07248 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43070 -11.92631 -11.92631 5.9399648 -10.377748 12.532808 15.664834 -11.92631 0 43100 -11.926313 -11.926313 0.11571173 0.86287619 -0.29969973 -0.21604127 -11.926313 0 43200 -11.926313 -11.926313 -0.068558114 -0.08892191 -0.023699637 -0.093052794 -11.926313 0 43300 -11.926313 -11.926313 -0.00021422261 -0.00096099842 0.00011858098 0.0001997496 -11.926313 0 43400 -11.926313 -11.926313 1.761398e-05 1.8386847e-05 9.0620302e-06 2.5393061e-05 -11.926313 0 43500 -11.926313 -11.926313 -2.0121838e-07 -2.8574551e-07 -1.6049226e-07 -1.5741736e-07 -11.926313 0 43541 -11.926313 -11.926313 -1.9189179e-09 -5.0220525e-09 -2.3135833e-09 1.578882e-09 -11.926313 0 Loop time of 0.829873 on 1 procs for 471 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9263097185 -11.926313212 -11.926313212 Force two-norm initial, final = 0.0105509 9.78543e-12 Force max component initial, final = 0.00702833 2.2534e-12 Final line search alpha, max atom move = 0.5 1.1267e-12 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70645 | 0.70645 | 0.70645 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030517 | 0.030517 | 0.030517 | 0.0 | 3.68 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.09223 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43541 -11.925742 -11.925742 6.2989929 -10.099434 12.391542 16.604871 -11.925742 0 43600 -11.925746 -11.925746 -0.39592648 -0.4148588 0.16797616 -0.94089679 -11.925746 0 43700 -11.925746 -11.925746 0.00017992262 0.00012663128 0.00012867893 0.00028445765 -11.925746 0 43731 -11.925746 -11.925746 -5.7307899e-06 -3.7566073e-06 3.6707415e-07 -1.3802837e-05 -11.925746 0 Loop time of 0.356848 on 1 procs for 190 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.925741925 -11.9257458073 -11.9257458073 Force two-norm initial, final = 0.0107993 1.6892e-08 Force max component initial, final = 0.00745031 6.19303e-09 Final line search alpha, max atom move = 0.5 3.09651e-09 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2978 | 0.2978 | 0.2978 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 3.75 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.07 Other | | 0.04538 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43731 -11.925148 -11.925148 7.0374109 -8.8107296 12.441935 17.481027 -11.925148 0 43800 -11.925152 -11.925152 -0.005393764 -0.016981554 -0.011406186 0.012206447 -11.925152 0 43900 -11.925152 -11.925152 -8.4212669e-06 -3.6200957e-05 6.5512474e-06 4.3859092e-06 -11.925152 0 44000 -11.925152 -11.925152 -6.4813014e-07 -5.8778947e-07 -8.8867656e-07 -4.679244e-07 -11.925152 0 44100 -11.925152 -11.925152 -5.2213963e-10 -1.5568501e-10 -1.4379695e-09 2.7235621e-11 -11.925152 0 44127 -11.925152 -11.925152 3.9338673e-11 1.1231825e-10 1.6273886e-10 -1.5704109e-10 -11.925152 0 Loop time of 1.13611 on 1 procs for 396 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9251475155 -11.9251517645 -11.9251517645 Force two-norm initial, final = 0.0109095 1.91158e-13 Force max component initial, final = 0.00784365 7.30204e-14 Final line search alpha, max atom move = 1 7.30204e-14 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97 | 0.97 | 0.97 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055219 | 0.055219 | 0.055219 | 0.0 | 4.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.04 Other | | 0.1103 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44127 -11.924531 -11.924531 6.8682216 -9.5356018 12.037155 18.103112 -11.924531 0 44200 -11.924535 -11.924535 -0.015376036 -0.045480259 0.020657721 -0.021305571 -11.924535 0 44300 -11.924535 -11.924535 -5.7279441e-06 4.064529e-05 -7.9861008e-05 2.2031886e-05 -11.924535 0 44400 -11.924535 -11.924535 -1.4615158e-06 -2.2708676e-06 -1.4077575e-07 -1.972904e-06 -11.924535 0 44473 -11.924535 -11.924535 5.6388155e-10 6.7144713e-09 -4.47617e-09 -5.466567e-10 -11.924535 0 Loop time of 0.539706 on 1 procs for 346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9245309071 -11.9245354455 -11.9245354455 Force two-norm initial, final = 0.0111765 8.21977e-12 Force max component initial, final = 0.00812305 3.01306e-12 Final line search alpha, max atom move = 1 3.01306e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46043 | 0.46043 | 0.46043 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 3.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.07 Other | | 0.05874 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 44473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44473 -11.923896 -11.923896 7.5131771 -8.5625111 11.854534 19.247509 -11.923896 0 44500 -11.923901 -11.923901 -0.15534827 -1.5363431 0.060899911 1.0093984 -11.923901 0 44600 -11.923901 -11.923901 0.00052101427 -0.0065707903 0.0026334888 0.0055003444 -11.923901 0 44700 -11.923901 -11.923901 0.00036834372 0.0004511632 6.5154491e-05 0.00058871347 -11.923901 0 44713 -11.923901 -11.923901 3.913944e-06 1.3452443e-06 3.4686535e-05 -2.4289947e-05 -11.923901 0 Loop time of 0.365964 on 1 procs for 240 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 = -11.9238963033 -11.9239011904 -11.9239011904 Force two-norm initial, final = 0.0113989 3.58267e-08 Force max component initial, final = 0.00863683 1.55649e-08 Final line search alpha, max atom move = 1 1.55649e-08 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31292 | 0.31292 | 0.31292 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 3.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.06 Other | | 0.03911 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44713 -11.923247 -11.923247 7.2562151 -8.956016 11.603956 19.120706 -11.923247 0 44800 -11.923252 -11.923252 -0.0084292424 -0.031561651 -0.029796088 0.036070013 -11.923252 0 44900 -11.923252 -11.923252 -1.398141e-06 4.2518413e-06 -8.6888567e-06 2.425923e-07 -11.923252 0 45000 -11.923252 -11.923252 6.061939e-07 9.3500555e-07 3.78489e-07 5.0508715e-07 -11.923252 0 45100 -11.923252 -11.923252 -5.982814e-10 -4.4629245e-09 1.7025607e-09 9.6551957e-10 -11.923252 0 45132 -11.923252 -11.923252 9.3688252e-10 1.2535336e-09 1.5597932e-10 1.4011346e-09 -11.923252 0 Loop time of 0.677543 on 1 procs for 419 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 = -11.923247335 -11.9232523382 -11.9232523382 Force two-norm initial, final = 0.0113846 8.65118e-13 Force max component initial, final = 0.00858023 6.2874e-13 Final line search alpha, max atom move = 1 6.2874e-13 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58278 | 0.58278 | 0.58278 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023899 | 0.023899 | 0.023899 | 0.0 | 3.53 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.07036 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45132 -11.922587 -11.922587 7.389463 -8.6640125 11.362852 19.469549 -11.922587 0 45200 -11.922592 -11.922592 -0.095360962 0.041837571 -0.079998449 -0.24792201 -11.922592 0 45250 -11.922592 -11.922592 -0.0022951372 -1.6355664e-05 -0.0039388451 -0.0029302108 -11.922592 0 Loop time of 0.206148 on 1 procs for 118 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 = -11.922587329 -11.9225924899 -11.9225924899 Force two-norm initial, final = 0.0114287 2.44483e-06 Force max component initial, final = 0.00873707 1.7676e-06 Final line search alpha, max atom move = 1 1.7676e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17601 | 0.17601 | 0.17601 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074167 | 0.0074167 | 0.0074167 | 0.0 | 3.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.06 Other | | 0.02256 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45250 -11.92192 -11.92192 7.9102978 -7.9431848 11.701685 19.972393 -11.92192 0 45300 -11.921925 -11.921925 0.2544283 -1.2375392 0.51262306 1.4882011 -11.921925 0 45371 -11.921925 -11.921925 0.0003355641 6.3583033e-05 0.0024898166 -0.0015467073 -11.921925 0 Loop time of 0.332823 on 1 procs for 121 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9219201202 -11.9219254588 -11.9219254588 Force two-norm initial, final = 0.0115834 1.40426e-06 Force max component initial, final = 0.00896304 1.11738e-06 Final line search alpha, max atom move = 1 1.11738e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30307 | 0.30307 | 0.30307 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074816 | 0.0074816 | 0.0074816 | 0.0 | 2.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Other | | 0.02207 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 45371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45371 -11.921249 -11.921249 7.5390727 -8.0811226 10.834739 19.863602 -11.921249 0 45400 -11.921254 -11.921254 -0.30752844 -1.7770821 0.15629666 0.6982001 -11.921254 0 45500 -11.921254 -11.921254 0.00057816591 0.12263897 0.039268844 -0.16017332 -11.921254 0 45600 -11.921254 -11.921254 0.0036744031 0.0029853423 0.010580965 -0.0025430978 -11.921254 0 45700 -11.921254 -11.921254 0.00054815002 -0.00098617883 0.0010405598 0.001590069 -11.921254 0 45726 -11.921254 -11.921254 -1.3673811e-06 3.8061683e-05 9.4023269e-07 -4.3104059e-05 -11.921254 0 Loop time of 1.16976 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9212490842 -11.9212544706 -11.9212544706 Force two-norm initial, final = 0.0113977 2.83078e-07 Force max component initial, final = 0.00891455 5.24643e-08 Final line search alpha, max atom move = 0.5 2.62321e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91351 | 0.91351 | 0.91351 | 0.0 | 78.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060058 | 0.060058 | 0.060058 | 0.0 | 5.13 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.1957 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45726 -11.920577 -11.920577 7.5592677 -7.7904211 10.547162 19.921062 -11.920577 0 45800 -11.920583 -11.920583 -0.0015565087 0.00062766246 -0.007078169 0.0017809805 -11.920583 0 45829 -11.920583 -11.920583 0.0032233856 0.0034000108 0.004702186 0.00156796 -11.920583 0 Loop time of 0.253564 on 1 procs for 103 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 = -11.9205774051 -11.9205827424 -11.9205827424 Force two-norm initial, final = 0.011325 3.06674e-06 Force max component initial, final = 0.00894068 2.1104e-06 Final line search alpha, max atom move = 1 2.1104e-06 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22643 | 0.22643 | 0.22643 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066159 | 0.0066159 | 0.0066159 | 0.0 | 2.61 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.05 Other | | 0.02038 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45829 -11.919907 -11.919907 7.983823 -7.2666855 10.284633 20.933522 -11.919907 0 45900 -11.919913 -11.919913 -0.52273107 -0.17640759 -0.63445947 -0.75732616 -11.919913 0 46000 -11.919913 -11.919913 -0.003826672 -0.0060588403 0.0016821407 -0.0071033164 -11.919913 0 46100 -11.919913 -11.919913 -2.5916566e-05 4.0621352e-05 -4.090657e-05 -7.746448e-05 -11.919913 0 46184 -11.919913 -11.919913 3.7068944e-09 7.7745779e-09 1.9362907e-08 -1.6016802e-08 -11.919913 0 Loop time of 0.699637 on 1 procs for 355 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9199073302 -11.9199127815 -11.9199127815 Force two-norm initial, final = 0.0115769 2.19361e-10 Force max component initial, final = 0.00939542 4.27227e-11 Final line search alpha, max atom move = 0.5 2.13614e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60283 | 0.60283 | 0.60283 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.07217 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46184 -11.919242 -11.919242 7.5096853 -7.2156255 9.9531275 19.791554 -11.919242 0 46200 -11.919247 -11.919247 1.2683149 6.373643 1.9204492 -4.4891476 -11.919247 0 46300 -11.919247 -11.919247 0.001702148 -0.0050813205 0.0044556281 0.0057321364 -11.919247 0 46324 -11.919247 -11.919247 5.4769446e-06 -1.6369831e-05 1.0851664e-05 2.1949001e-05 -11.919247 0 Loop time of 0.436334 on 1 procs for 140 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9192421037 -11.9192473401 -11.9192473401 Force two-norm initial, final = 0.011082 2.27954e-08 Force max component initial, final = 0.00888322 9.85148e-09 Final line search alpha, max atom move = 1 9.85148e-09 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32424 | 0.32424 | 0.32424 | 0.0 | 74.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 5.79 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.04 Other | | 0.08659 | | | 19.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46324 -11.918583 -11.918583 7.4439204 -6.9329988 9.6448131 19.619947 -11.918583 0 46400 -11.918588 -11.918588 -0.063082995 -0.05555684 -0.14866125 0.014969108 -11.918588 0 46500 -11.918588 -11.918588 2.1752266e-06 3.2742661e-05 -9.7129526e-06 -1.6504029e-05 -11.918588 0 46592 -11.918588 -11.918588 -6.1854356e-09 -1.2558771e-08 7.6204796e-09 -1.3618016e-08 -11.918588 0 Loop time of 0.441567 on 1 procs for 268 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 = -11.9185833631 -11.9185884938 -11.9185884938 Force two-norm initial, final = 0.0109165 9.38829e-12 Force max component initial, final = 0.00880651 6.11246e-12 Final line search alpha, max atom move = 1 6.11246e-12 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.375 | 0.375 | 0.375 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.07 Other | | 0.04977 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 46592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46592 -11.917934 -11.917934 8.6406763 -6.1766197 9.6176468 22.481002 -11.917934 0 46600 -11.917937 -11.917937 3.8894131 8.4442813 -0.74848339 3.9724413 -11.917937 0 46700 -11.917939 -11.917939 0.085680473 0.11255906 -0.19813366 0.34261601 -11.917939 0 46800 -11.917939 -11.917939 0.023454623 0.041712462 0.033676748 -0.00502534 -11.917939 0 46900 -11.917939 -11.917939 -0.010385793 -0.0044141014 -0.011065505 -0.015677772 -11.917939 0 47000 -11.917939 -11.917939 0.00031116669 0.00059223912 0.00072306708 -0.00038180614 -11.917939 0 47100 -11.917939 -11.917939 7.0170688e-06 9.9645552e-06 9.4541851e-06 1.6324661e-06 -11.917939 0 47200 -11.917939 -11.917939 2.9300653e-07 4.9585836e-07 2.9657298e-07 8.6588245e-08 -11.917939 0 47300 -11.917939 -11.917939 -5.4168305e-10 -3.0275821e-09 -2.8306311e-09 4.233164e-09 -11.917939 0 47390 -11.917939 -11.917939 1.3557777e-10 2.9267247e-10 6.5812302e-11 4.8248531e-11 -11.917939 0 Loop time of 1.62766 on 1 procs for 798 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9179337442 -11.9179391796 -11.9179391796 Force two-norm initial, final = 0.0118817 2.16863e-13 Force max component initial, final = 0.0100911 1.3138e-13 Final line search alpha, max atom move = 1 1.3138e-13 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070456 | 0.070456 | 0.070456 | 0.0 | 4.33 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.017025 | 0.017025 | 0.017025 | 0.0 | 1.05 Other | | 0.1684 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 47390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47390 -11.917297 -11.917297 7.2288596 -6.3697398 9.0010114 19.055307 -11.917297 0 47400 -11.9173 -11.9173 -0.15867688 0.60914404 -0.67334681 -0.41182788 -11.9173 0 47500 -11.917301 -11.917301 -0.0088109915 -0.056718074 -0.018322572 0.048607672 -11.917301 0 47600 -11.917301 -11.917301 0.041173631 0.05545421 0.020776403 0.04729028 -11.917301 0 47648 -11.917301 -11.917301 0.00028506932 0.00025260048 -0.0021471446 0.002749752 -11.917301 0 Loop time of 0.489356 on 1 procs for 258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9172965468 -11.917301368 -11.917301368 Force two-norm initial, final = 0.0104913 2.44248e-06 Force max component initial, final = 0.00855373 1.23433e-06 Final line search alpha, max atom move = 1 1.23433e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41142 | 0.41142 | 0.41142 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.07 Other | | 0.05896 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 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 : 47648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47648 -11.916672 -11.916672 7.0923067 -6.0957567 8.6728915 18.699785 -11.916672 0 47700 -11.916676 -11.916676 0.19848531 0.024559359 0.16723366 0.4036629 -11.916676 0 47800 -11.916676 -11.916676 -0.006998114 -0.027855683 0.0011174679 0.0057438733 -11.916676 0 47900 -11.916676 -11.916676 0.00073388055 -0.011130033 0.0029959029 0.010335772 -11.916676 0 48000 -11.916676 -11.916676 0.0081931533 0.012728837 0.0034622475 0.0083883758 -11.916676 0 48100 -11.916676 -11.916676 8.1220344e-07 1.872642e-05 -1.5631102e-05 -6.587072e-07 -11.916676 0 48200 -11.916676 -11.916676 -2.8345081e-09 -3.2690161e-08 8.5295425e-08 -6.1108788e-08 -11.916676 0 48300 -11.916676 -11.916676 1.9994535e-10 9.6981781e-10 -1.9167505e-10 -1.7830673e-10 -11.916676 0 48310 -11.916676 -11.916676 1.384241e-10 3.0568873e-09 -6.0173953e-10 -2.0398755e-09 -11.916676 0 Loop time of 1.33705 on 1 procs for 662 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9166716405 -11.9166762675 -11.9166762675 Force two-norm initial, final = 0.0102481 1.6928e-12 Force max component initial, final = 0.00839444 1.37233e-12 Final line search alpha, max atom move = 1 1.37233e-12 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1506 | 1.1506 | 1.1506 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050891 | 0.050891 | 0.050891 | 0.0 | 3.81 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.1346 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 48310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48310 -11.916061 -11.916061 7.3636614 -5.6629076 9.2067745 18.547117 -11.916061 0 48400 -11.916066 -11.916066 -0.004196928 -0.030578116 0.03124577 -0.013258437 -11.916066 0 48500 -11.916066 -11.916066 -0.00011831012 -0.00017115273 2.5128034e-05 -0.00020890566 -11.916066 0 48600 -11.916066 -11.916066 3.3698337e-08 -1.1407874e-07 2.0336376e-07 1.1809991e-08 -11.916066 0 48700 -11.916066 -11.916066 -5.8901573e-10 -1.6728898e-10 9.6987875e-10 -2.5696369e-09 -11.916066 0 48714 -11.916066 -11.916066 -1.0715183e-09 -2.5598635e-09 -5.4267665e-11 -6.0042364e-10 -11.916066 0 Loop time of 0.778824 on 1 procs for 404 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 = -11.9160614536 -11.9160659414 -11.9160659414 Force two-norm initial, final = 0.0102138 1.19033e-12 Force max component initial, final = 0.0083262 1.14924e-12 Final line search alpha, max atom move = 1 1.14924e-12 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64053 | 0.64053 | 0.64053 | 0.0 | 82.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036339 | 0.036339 | 0.036339 | 0.0 | 4.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.1014 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48714 -11.915467 -11.915467 6.7577812 -5.5566966 8.0065567 17.823484 -11.915467 0 48800 -11.915472 -11.915472 0.042439697 -0.22974446 0.12573681 0.23132674 -11.915472 0 48900 -11.915472 -11.915472 0.0015143508 -0.0011870533 -0.00025863862 0.0059887442 -11.915472 0 49000 -11.915472 -11.915472 6.0139239e-05 7.171714e-05 -5.2959257e-05 0.00016165983 -11.915472 0 49100 -11.915472 -11.915472 2.8983543e-06 -1.107179e-06 4.1472313e-06 5.6550106e-06 -11.915472 0 49200 -11.915472 -11.915472 1.2757017e-07 1.0588772e-07 1.7960617e-06 -1.5192389e-06 -11.915472 0 49300 -11.915472 -11.915472 -4.590987e-08 -8.2462994e-08 -4.540177e-08 -9.8648458e-09 -11.915472 0 49400 -11.915472 -11.915472 2.5726671e-08 2.9854834e-08 1.5997609e-08 3.1327571e-08 -11.915472 0 49463 -11.915472 -11.915472 -8.3107318e-11 4.7892451e-10 -3.0161489e-10 -4.2663158e-10 -11.915472 0 Loop time of 1.25279 on 1 procs for 749 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 = -11.9154674303 -11.915471621 -11.915471621 Force two-norm initial, final = 0.00969258 6.40022e-13 Force max component initial, final = 0.00800163 2.15018e-13 Final line search alpha, max atom move = 1 2.15018e-13 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 3.50 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1358 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49463 -11.914891 -11.914891 6.5656835 -5.2923913 7.6700891 17.319353 -11.914891 0 49500 -11.914895 -11.914895 -0.12494687 0.091145791 -0.57531019 0.10932381 -11.914895 0 49600 -11.914895 -11.914895 0.003200838 0.0021639385 0.0042165726 0.003222003 -11.914895 0 49700 -11.914895 -11.914895 -4.4604965e-05 9.5400293e-05 -6.2918087e-05 -0.0001662971 -11.914895 0 49800 -11.914895 -11.914895 -2.0107432e-06 -2.5642123e-06 -3.0205478e-06 -4.4746947e-07 -11.914895 0 49810 -11.914895 -11.914895 -7.5857519e-07 -7.045989e-07 -2.8719508e-06 1.3008241e-06 -11.914895 0 Loop time of 0.695408 on 1 procs for 347 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 = -11.9148907389 -11.9148946884 -11.9148946884 Force two-norm initial, final = 0.00938706 1.75043e-09 Force max component initial, final = 0.00777556 1.2894e-09 Final line search alpha, max atom move = 1 1.2894e-09 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57758 | 0.57758 | 0.57758 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 3.18 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.09519 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49810 -11.914333 -11.914333 6.7874146 -4.9289696 7.9313028 17.359911 -11.914333 0 49900 -11.914337 -11.914337 -0.20004633 -0.11789937 -0.052252883 -0.42998675 -11.914337 0 50000 -11.914337 -11.914337 -0.0059982749 0.022328342 0.007398051 -0.047721217 -11.914337 0 50100 -11.914337 -11.914337 -0.0058099285 -0.0011378263 -0.0037643514 -0.012527608 -11.914337 0 50165 -11.914337 -11.914337 -2.6916545e-06 1.9919806e-05 8.5058649e-05 -0.00011305342 -11.914337 0 Loop time of 0.72145 on 1 procs for 355 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9143328374 -11.9143366283 -11.9143366283 Force two-norm initial, final = 0.00937781 5.39857e-07 Force max component initial, final = 0.00779402 1.02146e-07 Final line search alpha, max atom move = 0.5 5.10731e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62059 | 0.62059 | 0.62059 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 3.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.07819 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50165 -11.913795 -11.913795 6.1345637 -4.7714322 6.9875484 16.187575 -11.913795 0 50200 -11.913798 -11.913798 -0.31842178 -0.87356135 0.20199114 -0.28369512 -11.913798 0 50300 -11.913799 -11.913799 -0.0061435882 0.0016395879 -0.005508336 -0.014562016 -11.913799 0 50400 -11.913799 -11.913799 -0.00018866661 -0.00033994669 -0.00010411055 -0.00012194258 -11.913799 0 50500 -11.913799 -11.913799 2.3939241e-06 -3.4104128e-05 3.7205001e-06 3.75654e-05 -11.913799 0 50600 -11.913799 -11.913799 -5.1948539e-07 -4.4830906e-07 -5.6964797e-07 -5.4049914e-07 -11.913799 0 50677 -11.913799 -11.913799 3.6508676e-10 2.3933184e-09 -5.8591225e-09 4.5610645e-09 -11.913799 0 Loop time of 0.89231 on 1 procs for 512 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9137951121 -11.9137985522 -11.9137985522 Force two-norm initial, final = 0.00872304 6.99869e-12 Force max component initial, final = 0.00726793 2.6307e-12 Final line search alpha, max atom move = 0.5 1.31535e-12 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76687 | 0.76687 | 0.76687 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031361 | 0.031361 | 0.031361 | 0.0 | 3.51 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.09338 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 50677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50677 -11.913278 -11.913278 5.9002672 -4.5162815 6.6455934 15.57149 -11.913278 0 50700 -11.913281 -11.913281 -0.0098796357 -0.10056437 0.11491145 -0.043985986 -11.913281 0 50800 -11.913281 -11.913281 -0.0020236028 -0.0034347107 0.00043707481 -0.0030731725 -11.913281 0 50835 -11.913281 -11.913281 0.00013894322 2.8107026e-05 0.00017621291 0.00021250971 -11.913281 0 Loop time of 0.324708 on 1 procs for 158 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9132781877 -11.9132813656 -11.9132813656 Force two-norm initial, final = 0.00837003 1.30841e-07 Force max component initial, final = 0.00699153 9.54154e-08 Final line search alpha, max atom move = 1 9.54154e-08 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26913 | 0.26913 | 0.26913 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 3.08 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.06 Other | | 0.04532 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 50835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50835 -11.912784 -11.912784 5.2226039 -4.9680022 6.3029262 14.332888 -11.912784 0 50900 -11.912786 -11.912786 0.1323089 0.11995088 0.16522172 0.11175409 -11.912786 0 51000 -11.912786 -11.912786 -0.0024740803 -0.0009896381 0.001921895 -0.0083544979 -11.912786 0 51001 -11.912786 -11.912786 -0.0029548477 -0.0043036323 -0.0044646919 -9.621899e-05 -11.912786 0 Loop time of 0.265739 on 1 procs for 166 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9127836058 -11.9127864455 -11.9127864455 Force two-norm initial, final = 0.0078635 2.91316e-06 Force max component initial, final = 0.00643559 2.00472e-06 Final line search alpha, max atom move = 1 2.00472e-06 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22564 | 0.22564 | 0.22564 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010141 | 0.010141 | 0.010141 | 0.0 | 3.82 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.07 Other | | 0.02972 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 51001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51001 -11.912312 -11.912312 5.3927359 -4.0230395 5.9558302 14.245417 -11.912312 0 51100 -11.912314 -11.912314 0.00084172067 0.003032959 0.0010474125 -0.0015552094 -11.912314 0 51139 -11.912314 -11.912314 -1.3843379e-07 2.5145947e-05 -1.7134852e-06 -2.3847763e-05 -11.912314 0 Loop time of 0.351917 on 1 procs for 138 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.912311745 -11.9123143985 -11.9123143985 Force two-norm initial, final = 0.00762496 3.51315e-08 Force max component initial, final = 0.00639648 1.12915e-08 Final line search alpha, max atom move = 0.5 5.64573e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29486 | 0.29486 | 0.29486 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087478 | 0.0087478 | 0.0087478 | 0.0 | 2.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Other | | 0.04813 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 51139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51139 -11.911864 -11.911864 4.9137606 -4.286676 5.6163647 13.411593 -11.911864 0 51200 -11.911866 -11.911866 0.028543999 -0.20758501 -0.083413471 0.37663048 -11.911866 0 51300 -11.911866 -11.911866 -0.0067042322 -0.0033294409 -0.0027837887 -0.013999467 -11.911866 0 51400 -11.911866 -11.911866 0.00010074637 1.3585724e-05 6.1966354e-05 0.00022668702 -11.911866 0 51500 -11.911866 -11.911866 1.1220145e-05 -1.2534305e-05 -5.8589389e-06 5.2053678e-05 -11.911866 0 51600 -11.911866 -11.911866 9.0661864e-07 1.415282e-06 -4.5159232e-07 1.7561662e-06 -11.911866 0 51700 -11.911866 -11.911866 6.0072783e-09 4.5307e-09 8.591454e-09 4.8996808e-09 -11.911866 0 51718 -11.911866 -11.911866 -1.2981494e-10 -1.4467824e-09 -4.4073783e-10 1.4980754e-09 -11.911866 0 Loop time of 1.87247 on 1 procs for 579 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9118636795 -11.9118660539 -11.9118660539 Force two-norm initial, final = 0.00724208 1.46863e-12 Force max component initial, final = 0.00602224 6.72681e-13 Final line search alpha, max atom move = 1 6.72681e-13 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5867 | 1.5867 | 1.5867 | 0.0 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066331 | 0.066331 | 0.066331 | 0.0 | 3.54 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.03 Other | | 0.2187 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 51718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51718 -11.91144 -11.91144 5.7122619 -2.3236979 5.4647106 13.995773 -11.91144 0 51800 -11.911442 -11.911442 0.15402062 0.15752961 0.20968481 0.094847426 -11.911442 0 51900 -11.911442 -11.911442 0.00056631414 0.00029986102 0.0051654889 -0.0037664076 -11.911442 0 52000 -11.911442 -11.911442 8.1753516e-05 -0.00036419768 2.4398285e-05 0.00058505994 -11.911442 0 52100 -11.911442 -11.911442 -7.6828021e-05 0.00015540922 -0.00016664103 -0.00021925225 -11.911442 0 52108 -11.911442 -11.911442 -4.7568863e-05 1.1738326e-05 -6.7190304e-05 -8.7254612e-05 -11.911442 0 Loop time of 0.957922 on 1 procs for 390 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 = -11.9114400027 -11.911442287 -11.911442287 Force two-norm initial, final = 0.00722453 5.02648e-08 Force max component initial, final = 0.00628471 3.9181e-08 Final line search alpha, max atom move = 1 3.9181e-08 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82671 | 0.82671 | 0.82671 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 3.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.04 Other | | 0.09592 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52108 -11.911043 -11.911043 4.5642696 -3.2934131 4.9251203 12.061102 -11.911043 0 52200 -11.911044 -11.911044 0.0014638103 0.0012927341 0.0016738481 0.0014248487 -11.911044 0 52278 -11.911044 -11.911044 3.1507431e-06 6.2281266e-06 -1.8543954e-05 2.1768057e-05 -11.911044 0 Loop time of 0.299514 on 1 procs for 170 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9110425217 -11.9110444207 -11.9110444207 Force two-norm initial, final = 0.00642486 1.78512e-08 Force max component initial, final = 0.00541612 9.77505e-09 Final line search alpha, max atom move = 1 9.77505e-09 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26157 | 0.26157 | 0.26157 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096767 | 0.0096767 | 0.0096767 | 0.0 | 3.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.05 Other | | 0.02808 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52278 -11.91067 -11.91067 4.2752004 -3.0538398 4.581481 11.29796 -11.91067 0 52300 -11.910672 -11.910672 -0.033576828 -0.14093582 0.044080947 -0.0038756063 -11.910672 0 52400 -11.910672 -11.910672 -0.011464253 -0.0058415782 -0.016781333 -0.011769849 -11.910672 0 52500 -11.910672 -11.910672 -0.00028981196 -0.0001531306 -0.00048575603 -0.00023054926 -11.910672 0 52573 -11.910672 -11.910672 3.2535232e-06 8.5709209e-06 -6.1403964e-06 7.3300451e-06 -11.910672 0 Loop time of 0.914486 on 1 procs for 295 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 = -11.9106702078 -11.9106718728 -11.9106718728 Force two-norm initial, final = 0.00600981 2.81022e-08 Force max component initial, final = 0.00507354 5.49884e-09 Final line search alpha, max atom move = 1 5.49884e-09 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74121 | 0.74121 | 0.74121 | 0.0 | 81.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048304 | 0.048304 | 0.048304 | 0.0 | 5.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.04 Other | | 0.1246 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52573 -11.910324 -11.910324 3.5496054 -4.0146675 4.2140528 10.449431 -11.910324 0 52600 -11.910325 -11.910325 0.57904449 1.1177537 1.0129834 -0.39360358 -11.910325 0 52700 -11.910325 -11.910325 4.5568771e-05 0.00068036302 -5.4064686e-05 -0.00048959202 -11.910325 0 52800 -11.910325 -11.910325 -4.9726447e-05 -3.4105355e-05 -4.0165379e-05 -7.4908606e-05 -11.910325 0 52900 -11.910325 -11.910325 -1.6980671e-07 -9.742395e-07 5.1565711e-07 -5.0837742e-08 -11.910325 0 52943 -11.910325 -11.910325 -6.16556e-10 -3.7812773e-09 -4.6174334e-09 6.5490427e-09 -11.910325 0 Loop time of 0.715613 on 1 procs for 370 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9103238458 -11.9103252737 -11.9103252737 Force two-norm initial, final = 0.00570039 5.45843e-12 Force max component initial, final = 0.00469259 2.941e-12 Final line search alpha, max atom move = 1 2.941e-12 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61851 | 0.61851 | 0.61851 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.07501 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52943 -11.910004 -11.910004 3.6752911 -2.5918269 3.8951528 9.7225473 -11.910004 0 53000 -11.910006 -11.910006 -0.58614139 -0.99379864 -0.45964214 -0.3049834 -11.910006 0 53054 -11.910006 -11.910006 -0.0053291542 -0.0073905943 -0.0013811338 -0.0072157344 -11.910006 0 Loop time of 0.244398 on 1 procs for 111 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9100044136 -11.9100056697 -11.9100056697 Force two-norm initial, final = 0.00516025 4.94842e-06 Force max component initial, final = 0.00436625 3.31908e-06 Final line search alpha, max atom move = 1 3.31908e-06 Iterations, force evaluations = 111 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22095 | 0.22095 | 0.22095 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 2.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Other | | 0.01723 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53054 -11.909712 -11.909712 3.360517 -2.3718644 3.5499062 8.903509 -11.909712 0 53100 -11.909713 -11.909713 0.10115595 -0.49836624 0.33975032 0.46208377 -11.909713 0 53200 -11.909713 -11.909713 0.0062905269 0.0026111106 0.0089048876 0.0073555826 -11.909713 0 53300 -11.909713 -11.909713 1.9412986e-05 9.8608298e-06 4.2742554e-05 5.6355734e-06 -11.909713 0 53311 -11.909713 -11.909713 -7.9844955e-06 -9.8127966e-06 -2.4771957e-05 1.0631267e-05 -11.909713 0 Loop time of 0.811833 on 1 procs for 257 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.909712439 -11.9097134756 -11.9097134756 Force two-norm initial, final = 0.00472322 1.77759e-08 Force max component initial, final = 0.00399851 1.11251e-08 Final line search alpha, max atom move = 1 1.11251e-08 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73287 | 0.73287 | 0.73287 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 1.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.04 Other | | 0.06318 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53311 -11.909447 -11.909447 3.055866 -2.1326388 3.2093791 8.0908577 -11.909447 0 53400 -11.909448 -11.909448 -0.0046971121 -0.0078136522 0.0087376807 -0.015015365 -11.909448 0 53467 -11.909448 -11.909448 -1.4040683e-06 -2.6519167e-06 3.6486592e-06 -5.2089473e-06 -11.909448 0 Loop time of 0.568452 on 1 procs for 156 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9094473894 -11.9094482417 -11.9094482417 Force two-norm initial, final = 0.00428663 5.63677e-09 Force max component initial, final = 0.00363362 2.33934e-09 Final line search alpha, max atom move = 0.5 1.16967e-09 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46744 | 0.46744 | 0.46744 | 0.0 | 82.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 3.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.04 Other | | 0.08066 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53467 -11.90921 -11.90921 2.7421913 -1.9023662 2.8681271 7.260813 -11.90921 0 53500 -11.90921 -11.90921 0.0012730677 -0.39623807 0.3160897 0.083967575 -11.90921 0 53600 -11.90921 -11.90921 3.829135e-05 0.00025308327 -0.00010694711 -3.1262111e-05 -11.90921 0 53616 -11.90921 -11.90921 -5.5295131e-06 -1.7463348e-05 3.5555712e-06 -2.6807627e-06 -11.90921 0 Loop time of 0.518651 on 1 procs for 149 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9092095747 -11.9092102609 -11.9092102609 Force two-norm initial, final = 0.00384374 1.41074e-08 Force max component initial, final = 0.00326089 7.84308e-09 Final line search alpha, max atom move = 0.5 3.92154e-09 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42126 | 0.42126 | 0.42126 | 0.0 | 81.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 3.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Other | | 0.07884 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53616 -11.908999 -11.908999 2.4252833 -1.6735278 2.5274294 6.4219483 -11.908999 0 53700 -11.909 -11.909 2.6111555e-05 -0.0016640214 0.0010645293 0.00067782671 -11.909 0 53800 -11.909 -11.909 1.267299e-05 1.3065668e-05 3.5300303e-05 -1.0347003e-05 -11.909 0 53900 -11.909 -11.909 3.6632297e-10 1.2042188e-10 -8.8210166e-10 1.8606487e-09 -11.909 0 53945 -11.909 -11.909 -3.2796312e-10 -6.184753e-10 -1.2143054e-09 8.4889135e-10 -11.909 0 Loop time of 0.605042 on 1 procs for 329 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 = -11.9089992498 -11.9089997864 -11.9089997864 Force two-norm initial, final = 0.00339723 8.13155e-13 Force max component initial, final = 0.00288419 5.45368e-13 Final line search alpha, max atom move = 1 5.45368e-13 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50218 | 0.50218 | 0.50218 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 5.84 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.06 Other | | 0.06708 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53945 -11.908817 -11.908817 2.1056417 -1.445922 2.1873059 5.5755412 -11.908817 0 54000 -11.908817 -11.908817 -0.040502574 0.15784037 0.096417309 -0.3757654 -11.908817 0 54100 -11.908817 -11.908817 -0.0010298857 -0.00077449223 -0.0028209134 0.00050574865 -11.908817 0 54200 -11.908817 -11.908817 -8.3626518e-06 -3.3391393e-05 -1.3884947e-05 2.2188384e-05 -11.908817 0 54300 -11.908817 -11.908817 1.281996e-07 1.7773285e-07 1.2177408e-07 8.5091876e-08 -11.908817 0 54400 -11.908817 -11.908817 -8.4389535e-09 -2.6049429e-08 -1.457959e-08 1.5312158e-08 -11.908817 0 54500 -11.908817 -11.908817 8.0054155e-10 1.5906495e-09 6.1939045e-10 1.9158468e-10 -11.908817 0 54522 -11.908817 -11.908817 6.6164204e-10 1.3698246e-09 -2.0084233e-11 6.3518578e-10 -11.908817 0 Loop time of 1.04405 on 1 procs for 577 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9088166302 -11.9088170346 -11.9088170346 Force two-norm initial, final = 0.00294763 6.94232e-13 Force max component initial, final = 0.00250409 6.15224e-13 Final line search alpha, max atom move = 1 6.15224e-13 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88142 | 0.88142 | 0.88142 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 3.69 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.1233 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54522 -11.908662 -11.908662 2.6423136 -1.1617491 2.2799438 6.8087461 -11.908662 0 54600 -11.908662 -11.908662 -0.032244805 0.018692491 -0.036772123 -0.078654785 -11.908662 0 54700 -11.908662 -11.908662 9.0069093e-05 0.0002839104 -0.00015684884 0.00014314572 -11.908662 0 54800 -11.908662 -11.908662 -6.3848037e-07 -1.1216195e-07 -1.4532491e-06 -3.5003007e-07 -11.908662 0 54900 -11.908662 -11.908662 4.8092254e-10 -1.142193e-10 8.9701718e-10 6.5996976e-10 -11.908662 0 54901 -11.908662 -11.908662 -1.4365033e-09 -2.4725483e-09 -1.9336388e-10 -1.6435976e-09 -11.908662 0 Loop time of 1.09574 on 1 procs for 379 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 = -11.9086620089 -11.9086623814 -11.9086623814 Force two-norm initial, final = 0.00337879 1.41783e-12 Force max component initial, final = 0.00305798 1.1105e-12 Final line search alpha, max atom move = 1 1.1105e-12 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92731 | 0.92731 | 0.92731 | 0.0 | 84.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06046 | 0.06046 | 0.06046 | 0.0 | 5.52 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.04 Other | | 0.1074 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68298 ave 68298 max 68298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68298 Ave neighs/atom = 588.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54901 -11.908536 -11.908536 1.8870426 -0.96294707 1.7230537 4.9010213 -11.908536 0 55000 -11.908536 -11.908536 0.0015898427 0.0013855131 0.0013848209 0.0019991942 -11.908536 0 55100 -11.908536 -11.908536 0.00068536711 0.0010337909 0.00054044699 0.0004818635 -11.908536 0 55200 -11.908536 -11.908536 1.9927373e-05 0.00011666057 2.313896e-05 -8.0017416e-05 -11.908536 0 55300 -11.908536 -11.908536 -2.8422483e-05 -6.2731656e-05 -5.75734e-05 3.5037606e-05 -11.908536 0 55338 -11.908536 -11.908536 -4.5698253e-05 -6.164216e-05 -6.0914468e-05 -1.4538129e-05 -11.908536 0 Loop time of 1.43261 on 1 procs for 437 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9085358581 -11.9085360837 -11.9085360837 Force two-norm initial, final = 0.00248242 4.04379e-08 Force max component initial, final = 0.0022012 2.76857e-08 Final line search alpha, max atom move = 1 2.76857e-08 Iterations, force evaluations = 437 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 2.59 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.03 Other | | 0.1568 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68282 ave 68282 max 68282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68282 Ave neighs/atom = 588.638 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 : 55338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55338 -11.908438 -11.908438 1.1320585 -0.76712078 1.1680556 2.9952406 -11.908438 0 55400 -11.908438 -11.908438 -0.0002489625 2.8003545e-05 -0.00046631282 -0.00030857824 -11.908438 0 55500 -11.908438 -11.908438 -4.1122456e-06 5.0995423e-07 4.3032499e-07 -1.3277016e-05 -11.908438 0 55557 -11.908438 -11.908438 1.1823131e-09 -1.7964094e-09 5.2842086e-09 5.9140102e-11 -11.908438 0 Loop time of 0.325718 on 1 procs for 219 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 = -11.9084378305 -11.9084379476 -11.9084379476 Force two-norm initial, final = 0.00158173 5.29219e-12 Force max component initial, final = 0.00134527 2.37334e-12 Final line search alpha, max atom move = 1 2.37334e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2784 | 0.2784 | 0.2784 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 3.81 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.07 Other | | 0.03463 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68314 ave 68314 max 68314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68314 Ave neighs/atom = 588.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55557 -11.908368 -11.908368 0.37426179 -1.3528748 0.6125372 1.863123 -11.908368 0 55600 -11.908369 -11.908369 -0.0025930252 0.0018262175 -0.0069689815 -0.0026363117 -11.908369 0 55665 -11.908369 -11.908369 -5.6616306e-05 -4.8951169e-05 -8.1783556e-05 -3.9114194e-05 -11.908369 0 Loop time of 0.226904 on 1 procs for 108 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083684895 -11.9083685424 -11.9083685424 Force two-norm initial, final = 0.00113458 9.95092e-08 Force max component initial, final = 0.000836799 3.67321e-08 Final line search alpha, max atom move = 0.5 1.83661e-08 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1805 | 0.1805 | 0.1805 | 0.0 | 79.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066409 | 0.0066409 | 0.0066409 | 0.0 | 2.93 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.05 Other | | 0.03962 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 55665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55665 -11.908328 -11.908328 0.47587377 -0.32480562 0.49056264 1.2618643 -11.908328 0 55700 -11.908328 -11.908328 0.0093281131 0.14275392 -0.077165266 -0.037604311 -11.908328 0 55800 -11.908328 -11.908328 0.00014112196 0.00011805955 0.00015384465 0.00015146169 -11.908328 0 55900 -11.908328 -11.908328 1.318199e-09 1.9523052e-09 3.0423758e-10 1.6980543e-09 -11.908328 0 55905 -11.908328 -11.908328 -1.7702356e-10 -6.5968344e-10 7.0795452e-11 5.781731e-11 -11.908328 0 Loop time of 0.672038 on 1 procs for 240 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9083276787 -11.9083276996 -11.9083276996 Force two-norm initial, final = 0.000666596 4.86991e-13 Force max component initial, final = 0.000566752 2.9629e-13 Final line search alpha, max atom move = 1 2.9629e-13 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54502 | 0.54502 | 0.54502 | 0.0 | 81.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029858 | 0.029858 | 0.029858 | 0.0 | 4.44 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.04 Other | | 0.09682 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55905 -11.908315 -11.908315 0.14871501 -0.10179294 0.15343404 0.39450392 -11.908315 0 56000 -11.908315 -11.908315 -7.4238909e-07 -1.1235229e-05 -9.5706756e-06 1.8578737e-05 -11.908315 0 56100 -11.908315 -11.908315 -9.6441525e-07 -3.3419556e-07 -4.3555526e-08 -2.5154947e-06 -11.908315 0 56170 -11.908315 -11.908315 -3.1584996e-11 4.2895163e-10 -1.2228607e-10 -4.0142055e-10 -11.908315 0 Loop time of 0.422194 on 1 procs for 265 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 = -11.9083152187 -11.9083152208 -11.9083152208 Force two-norm initial, final = 0.000208756 8.08929e-13 Force max component initial, final = 0.000177187 1.92659e-13 Final line search alpha, max atom move = 1 1.92659e-13 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35956 | 0.35956 | 0.35956 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 3.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.07 Other | | 0.04628 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 56170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56170 -11.908331 -11.908331 -0.1784625 0.1209429 -0.18350496 -0.47282545 -11.908331 0 56200 -11.908331 -11.908331 -0.0010035434 0.012550122 0.017732137 -0.033292889 -11.908331 0 56261 -11.908331 -11.908331 -3.8030072e-06 -1.0891916e-06 -9.5483428e-06 -7.714873e-07 -11.908331 0 Loop time of 0.219163 on 1 procs for 91 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083311154 -11.9083311183 -11.9083311183 Force two-norm initial, final = 0.000249059 1.4535e-08 Force max component initial, final = 0.000212365 4.28854e-09 Final line search alpha, max atom move = 0.5 2.14427e-09 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1967 | 0.1967 | 0.1967 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00564 | 0.00564 | 0.00564 | 0.0 | 2.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.04 Other | | 0.0167 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 56261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56261 -11.908375 -11.908375 -0.50524651 0.34359819 -0.52024304 -1.3390947 -11.908375 0 56300 -11.908375 -11.908375 0.019797605 0.026044592 0.010239084 0.02310914 -11.908375 0 56400 -11.908375 -11.908375 -4.1597861e-05 -5.527679e-05 -3.8691014e-05 -3.0825779e-05 -11.908375 0 56499 -11.908375 -11.908375 1.6403471e-10 -1.1812892e-09 -3.2948527e-10 2.0028786e-09 -11.908375 0 Loop time of 0.601516 on 1 procs for 238 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 = -11.908375355 -11.9083753782 -11.9083753782 Force two-norm initial, final = 0.000706318 1.12382e-12 Force max component initial, final = 0.000601441 8.99573e-13 Final line search alpha, max atom move = 1 8.99573e-13 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53497 | 0.53497 | 0.53497 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 2.39 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.04 Other | | 0.05188 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 56499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56499 -11.908448 -11.908448 -0.4032771 1.3703984 -0.64159289 -1.9386368 -11.908448 0 56500 -11.908448 -11.908448 0.42404861 0.44483038 0.22245915 0.6048563 -11.908448 0 56600 -11.908448 -11.908448 0.00025991858 0.0003585566 0.0007141151 -0.00029291595 -11.908448 0 56700 -11.908448 -11.908448 -5.9026095e-06 1.3414879e-05 1.6246387e-05 -4.7369095e-05 -11.908448 0 56800 -11.908448 -11.908448 -8.8910626e-10 -9.7972285e-10 -2.4557541e-09 7.6815819e-10 -11.908448 0 56849 -11.908448 -11.908448 -3.5945893e-09 -4.5163159e-09 -1.9373707e-09 -4.3300812e-09 -11.908448 0 Loop time of 0.901248 on 1 procs for 350 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 = -11.9084482464 -11.9084483029 -11.9084483029 Force two-norm initial, final = 0.00117074 2.97677e-12 Force max component initial, final = 0.000870717 2.02844e-12 Final line search alpha, max atom move = 1 2.02844e-12 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77839 | 0.77839 | 0.77839 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 3.31 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.04 Other | | 0.09254 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56849 -11.90855 -11.90855 -1.1592411 0.78437 -1.1952935 -3.0667998 -11.90855 0 56900 -11.90855 -11.90855 0.10731809 0.2067383 0.092722853 0.022493106 -11.90855 0 57000 -11.90855 -11.90855 3.6879877e-05 5.397573e-05 8.1341568e-06 4.8529745e-05 -11.90855 0 57063 -11.90855 -11.90855 -7.9256046e-08 3.1611756e-07 -6.815334e-07 1.276477e-07 -11.90855 0 Loop time of 0.523183 on 1 procs for 214 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 = -11.9085497248 -11.9085498471 -11.9085498471 Force two-norm initial, final = 0.0016184 3.73853e-10 Force max component initial, final = 0.00137742 3.06101e-10 Final line search alpha, max atom move = 1 3.06101e-10 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44546 | 0.44546 | 0.44546 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.42 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.04 Other | | 0.06477 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 57063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57063 -11.908679 -11.908679 -1.4825919 1.007681 -1.5316869 -3.9237699 -11.908679 0 57100 -11.90868 -11.90868 -0.086400035 -0.070510853 -0.076349307 -0.11233995 -11.90868 0 57200 -11.90868 -11.90868 -1.6229978e-05 8.551243e-05 -0.00014763019 1.3427824e-05 -11.90868 0 57202 -11.90868 -11.90868 -3.8534461e-05 -3.7086753e-05 -2.2233062e-05 -5.6283568e-05 -11.90868 0 Loop time of 0.399528 on 1 procs for 139 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9086793449 -11.9086795453 -11.9086795453 Force two-norm initial, final = 0.00207159 3.57317e-08 Force max component initial, final = 0.0017623 2.52789e-08 Final line search alpha, max atom move = 1 2.52789e-08 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086269 | 0.0086269 | 0.0086269 | 0.0 | 2.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.04 Other | | 0.02593 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57202 -11.908837 -11.908837 -1.8041037 1.2314731 -1.868118 -4.7756663 -11.908837 0 57300 -11.908837 -11.908837 0.0026243463 0.0023055443 0.0031866112 0.0023808835 -11.908837 0 57400 -11.908837 -11.908837 -8.1856367e-05 -6.3106012e-05 -7.4494869e-05 -0.00010796822 -11.908837 0 57500 -11.908837 -11.908837 1.2254954e-05 1.3964023e-05 1.5263989e-06 2.127444e-05 -11.908837 0 57571 -11.908837 -11.908837 -9.7017906e-07 -1.6510927e-07 -2.0275556e-06 -7.1787229e-07 -11.908837 0 Loop time of 0.590224 on 1 procs for 369 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 = -11.908836978 -11.9088372753 -11.9088372753 Force two-norm initial, final = 0.00252259 9.80661e-10 Force max component initial, final = 0.0021449 9.10632e-10 Final line search alpha, max atom move = 1 9.10632e-10 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50217 | 0.50217 | 0.50217 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 3.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.06 Other | | 0.06551 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57571 -11.909022 -11.909022 -2.1232634 1.4560093 -2.2045684 -5.6212311 -11.909022 0 57600 -11.909023 -11.909023 0.12591968 -0.42580531 0.40807014 0.39549421 -11.909023 0 57700 -11.909023 -11.909023 0.013702787 0.015076964 0.012881307 0.013150089 -11.909023 0 57800 -11.909023 -11.909023 5.4724884e-05 -0.00013810504 5.9010774e-05 0.00024326892 -11.909023 0 57900 -11.909023 -11.909023 5.4900528e-06 1.3856565e-05 1.4100963e-05 -1.148737e-05 -11.909023 0 57934 -11.909023 -11.909023 6.1761551e-07 6.3974355e-07 5.661915e-07 6.4691148e-07 -11.909023 0 Loop time of 1.01967 on 1 procs for 363 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9090224722 -11.9090228847 -11.9090228847 Force two-norm initial, final = 0.0029709 4.46642e-09 Force max component initial, final = 0.00252465 8.23885e-10 Final line search alpha, max atom move = 0.5 4.11942e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88535 | 0.88535 | 0.88535 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 3.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Other | | 0.09469 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 57934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57934 -11.909236 -11.909236 -2.4397658 1.6813304 -2.5411334 -6.4594943 -11.909236 0 58000 -11.909236 -11.909236 -0.0049219402 -0.018426949 -0.0058509464 0.009512075 -11.909236 0 58100 -11.909236 -11.909236 -1.3079299e-05 -2.02965e-05 -3.2528424e-06 -1.5688555e-05 -11.909236 0 58200 -11.909236 -11.909236 -3.9022829e-07 8.3414168e-07 -2.4315617e-06 4.2673515e-07 -11.909236 0 58210 -11.909236 -11.909236 -2.0131139e-07 -3.0525555e-07 -6.0109636e-08 -2.3856899e-07 -11.909236 0 Loop time of 0.659432 on 1 procs for 276 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9092356437 -11.909236189 -11.909236189 Force two-norm initial, final = 0.0034161 2.13162e-10 Force max component initial, final = 0.0029011 1.37095e-10 Final line search alpha, max atom move = 1 1.37095e-10 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56449 | 0.56449 | 0.56449 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 3.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.04 Other | | 0.07138 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 58210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58210 -11.909476 -11.909476 -2.753138 1.9076232 -2.8778251 -7.2892122 -11.909476 0 58300 -11.909477 -11.909477 -0.00080858052 -3.2259823e-05 -0.0015734546 -0.00082002712 -11.909477 0 58352 -11.909477 -11.909477 1.1029903e-06 7.5102994e-07 1.5333043e-06 1.0246366e-06 -11.909477 0 Loop time of 0.240325 on 1 procs for 142 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 = -11.9094762744 -11.9094769697 -11.9094769697 Force two-norm initial, final = 0.00385767 4.74148e-09 Force max component initial, final = 0.00327371 9.67545e-10 Final line search alpha, max atom move = 0.5 4.83773e-10 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091872 | 0.0091872 | 0.0091872 | 0.0 | 3.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.08 Other | | 0.02772 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 58352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58352 -11.909744 -11.909744 -3.0629101 2.1350439 -3.2146522 -8.1091221 -11.909744 0 58400 -11.909745 -11.909745 -0.074327932 0.28293489 -0.56858944 0.062670754 -11.909745 0 58500 -11.909745 -11.909745 -2.3329826e-05 0.0001073598 -9.25971e-05 -8.4752182e-05 -11.909745 0 58600 -11.909745 -11.909745 -6.5619558e-07 -5.1783719e-07 -1.9831875e-06 5.3243797e-07 -11.909745 0 58622 -11.909745 -11.909745 -1.8889384e-08 8.2064096e-08 -7.8250026e-08 -6.0482221e-08 -11.909745 0 Loop time of 0.491375 on 1 procs for 270 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 = -11.9097441095 -11.909744971 -11.909744971 Force two-norm initial, final = 0.00429507 6.38112e-11 Force max component initial, final = 0.00364189 3.68551e-11 Final line search alpha, max atom move = 1 3.68551e-11 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41977 | 0.41977 | 0.41977 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.06 Other | | 0.05525 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58622 -11.910039 -11.910039 -3.7984125 1.4359927 -3.6478156 -9.1834146 -11.910039 0 58700 -11.91004 -11.91004 0.00012980767 0.0064852329 0.015857413 -0.021953223 -11.91004 0 58800 -11.91004 -11.91004 -3.5321848e-05 -2.9269445e-05 -6.5578011e-05 -1.1118089e-05 -11.91004 0 58900 -11.91004 -11.91004 4.0511162e-07 8.410533e-07 -8.3325053e-07 1.2075321e-06 -11.91004 0 59000 -11.91004 -11.91004 2.6390761e-09 5.1513211e-11 3.2646544e-09 4.6010606e-09 -11.91004 0 59014 -11.91004 -11.91004 -2.305323e-10 -8.5652543e-10 7.2887257e-11 9.2041276e-11 -11.91004 0 Loop time of 1.22404 on 1 procs for 392 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 = -11.91003891 -11.9100399842 -11.9100399842 Force two-norm initial, final = 0.00477391 4.33051e-13 Force max component initial, final = 0.0041243 3.8466e-13 Final line search alpha, max atom move = 1 3.8466e-13 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023298 | 0.023298 | 0.023298 | 0.0 | 1.90 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.04 Other | | 0.1041 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59014 -11.910362 -11.910362 -4.1052866 2.1038611 -4.1079939 -10.311727 -11.910362 0 59100 -11.910363 -11.910363 -0.001325591 0.0054905493 -0.0072071488 -0.0022601736 -11.910363 0 59148 -11.910363 -11.910363 -0.00046044438 -0.00046684466 -0.00050849654 -0.00040599194 -11.910363 0 Loop time of 0.435586 on 1 procs for 134 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 = -11.9103615747 -11.9103628683 -11.9103628683 Force two-norm initial, final = 0.00538015 4.97397e-07 Force max component initial, final = 0.00463094 2.28359e-07 Final line search alpha, max atom move = 1 2.28359e-07 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37055 | 0.37055 | 0.37055 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 4.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Other | | 0.04441 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59148 -11.910711 -11.910711 -3.5468867 4.0048972 -4.206607 -10.43895 -11.910711 0 59200 -11.910713 -11.910713 -0.070222873 -0.023514698 -0.12490163 -0.062252288 -11.910713 0 59300 -11.910713 -11.910713 -0.0005019157 0.00068434421 -0.001842491 -0.00034760031 -11.910713 0 59340 -11.910713 -11.910713 -0.00025333851 -2.4145589e-05 -0.00043583226 -0.00030003769 -11.910713 0 Loop time of 0.601513 on 1 procs for 192 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 = -11.9107113682 -11.910712805 -11.910712805 Force two-norm initial, final = 0.00569232 2.56606e-07 Force max component initial, final = 0.00468798 1.95723e-07 Final line search alpha, max atom move = 1 1.95723e-07 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5415 | 0.5415 | 0.5415 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 1.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Other | | 0.04855 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59340 -11.911087 -11.911087 -4.2666096 3.0414487 -4.5676687 -11.273609 -11.911087 0 59400 -11.911089 -11.911089 -0.028209414 -0.14204503 0.046108927 0.011307858 -11.911089 0 59500 -11.911089 -11.911089 -6.7332194e-06 -2.0820256e-05 -3.3958082e-06 4.0164058e-06 -11.911089 0 59537 -11.911089 -11.911089 0.00012312935 0.00017129078 7.0338928e-05 0.00012775834 -11.911089 0 Loop time of 0.659294 on 1 procs for 197 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 = -11.9110869174 -11.9110885902 -11.9110885902 Force two-norm initial, final = 0.00599455 1.01288e-07 Force max component initial, final = 0.00506272 7.69206e-08 Final line search alpha, max atom move = 1 7.69206e-08 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53195 | 0.53195 | 0.53195 | 0.0 | 80.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 7.65 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Other | | 0.07664 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 59537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59537 -11.911488 -11.911488 -4.5499229 3.2771064 -4.9044557 -12.022419 -11.911488 0 59600 -11.91149 -11.91149 -0.061805191 -0.10407137 -0.0058135614 -0.075530641 -11.91149 0 59687 -11.91149 -11.91149 5.0300534e-05 0.00090892563 -0.00085239946 9.437543e-05 -11.91149 0 Loop time of 0.45023 on 1 procs for 150 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9114877482 -11.9114896874 -11.9114896874 Force two-norm initial, final = 0.00640176 6.21228e-07 Force max component initial, final = 0.00539888 4.08156e-07 Final line search alpha, max atom move = 1 4.08156e-07 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37185 | 0.37185 | 0.37185 | 0.0 | 82.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088444 | 0.0088444 | 0.0088444 | 0.0 | 1.96 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Other | | 0.06934 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68362 ave 68362 max 68362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68362 Ave neighs/atom = 589.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59687 -11.911915 -11.911915 -5.2623088 2.9074802 -5.3412046 -13.353202 -11.911915 0 59700 -11.911917 -11.911917 0.41047721 0.48781155 0.70460621 0.039013876 -11.911917 0 59800 -11.911917 -11.911917 0.00040643211 0.00048159411 0.00029308757 0.00044461466 -11.911917 0 59900 -11.911917 -11.911917 -7.5352011e-06 -9.4401478e-06 2.6409293e-06 -1.5806385e-05 -11.911917 0 60000 -11.911917 -11.911917 -4.0652253e-09 -4.6284817e-09 -7.1223333e-09 -4.4486101e-10 -11.911917 0 60017 -11.911917 -11.911917 9.8500499e-10 2.0245116e-10 7.7255628e-09 -4.972999e-09 -11.911917 0 Loop time of 1.08873 on 1 procs for 330 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 = -11.9119146233 -11.9119168416 -11.9119168416 Force two-norm initial, final = 0.006989 5.45736e-12 Force max component initial, final = 0.00599634 3.46914e-12 Final line search alpha, max atom move = 1 3.46914e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9577 | 0.9577 | 0.9577 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 3.02 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.04 Other | | 0.09766 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60017 -11.912366 -11.912366 -4.8885184 4.2606198 -5.5822049 -13.34397 -11.912366 0 60100 -11.912368 -11.912368 0.0017367461 -0.0064913822 0.0045447578 0.0071568628 -11.912368 0 60200 -11.912368 -11.912368 3.9287269e-05 0.00030581828 1.6127966e-06 -0.00018956927 -11.912368 0 60300 -11.912368 -11.912368 2.85927e-06 -1.4502955e-05 1.2431958e-05 1.0648807e-05 -11.912368 0 60372 -11.912368 -11.912368 -1.221727e-09 -2.1550693e-09 1.1792379e-08 -1.330249e-08 -11.912368 0 Loop time of 1.19814 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9123659762 -11.9123683534 -11.9123683534 Force two-norm initial, final = 0.00720289 5.20151e-11 Force max component initial, final = 0.00599204 9.09363e-12 Final line search alpha, max atom move = 0.5 4.54681e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073743 | 0.073743 | 0.073743 | 0.0 | 6.15 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.03 Other | | 0.1048 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60372 -11.912841 -11.912841 -5.3637981 3.9885533 -5.9184497 -14.161498 -11.912841 0 60400 -11.912843 -11.912843 -1.1925082 -1.3565921 -1.1135121 -1.1074204 -11.912843 0 60500 -11.912843 -11.912843 -0.011010006 -0.015562009 -0.017467225 -7.8571569e-07 -11.912843 0 60600 -11.912843 -11.912843 -9.0462372e-05 6.2127197e-05 -3.3590179e-06 -0.00033015529 -11.912843 0 60700 -11.912843 -11.912843 4.4521411e-05 4.8402349e-05 5.4271244e-05 3.0890642e-05 -11.912843 0 60709 -11.912843 -11.912843 -2.5763319e-05 -3.1246536e-05 -2.657093e-05 -1.9472491e-05 -11.912843 0 Loop time of 1.09342 on 1 procs for 337 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9128407991 -11.9128434532 -11.9128434532 Force two-norm initial, final = 0.00757721 2.12096e-08 Force max component initial, final = 0.00635898 1.40302e-08 Final line search alpha, max atom move = 1 1.40302e-08 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92143 | 0.92143 | 0.92143 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041801 | 0.041801 | 0.041801 | 0.0 | 3.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.1297 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60709 -11.913339 -11.913339 -5.1862354 4.9320618 -6.2544125 -14.236355 -11.913339 0 60800 -11.913342 -11.913342 0.012706768 0.02366266 0.0058250802 0.0086325641 -11.913342 0 60900 -11.913342 -11.913342 9.3594003e-05 -0.00030827131 0.00045102756 0.00013802577 -11.913342 0 61000 -11.913342 -11.913342 8.9074495e-08 2.4390864e-07 -1.9629543e-07 2.1961028e-07 -11.913342 0 61100 -11.913342 -11.913342 8.3164078e-10 1.2786618e-09 3.6782157e-10 8.4843897e-10 -11.913342 0 61145 -11.913342 -11.913342 3.5488806e-10 8.0619521e-10 -1.2010125e-10 3.7857023e-10 -11.913342 0 Loop time of 1.41236 on 1 procs for 436 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9133386828 -11.9133415204 -11.9133415204 Force two-norm initial, final = 0.00780802 4.65515e-13 Force max component initial, final = 0.00639243 3.61984e-13 Final line search alpha, max atom move = 1 3.61984e-13 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083957 | 0.083957 | 0.083957 | 0.0 | 5.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.04 Other | | 0.1461 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61145 -11.913858 -11.913858 -5.855912 4.476024 -6.5882997 -15.45546 -11.913858 0 61200 -11.913862 -11.913862 0.01201148 0.027025351 -0.035685901 0.044694991 -11.913862 0 61300 -11.913862 -11.913862 0.00059047256 -0.00010392709 0.00042166211 0.0014536827 -11.913862 0 61400 -11.913862 -11.913862 2.6526839e-06 5.046688e-06 7.2355173e-06 -4.3241535e-06 -11.913862 0 61500 -11.913862 -11.913862 1.25394e-07 1.6321154e-07 1.2323072e-07 8.9739746e-08 -11.913862 0 61522 -11.913862 -11.913862 -1.4044746e-10 1.7437035e-10 -1.2173414e-09 6.2162865e-10 -11.913862 0 Loop time of 1.2352 on 1 procs for 377 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9138584622 -11.9138616348 -11.9138616348 Force two-norm initial, final = 0.00830429 3.7126e-12 Force max component initial, final = 0.00693965 7.05325e-13 Final line search alpha, max atom move = 0.5 3.52662e-13 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070386 | 0.070386 | 0.070386 | 0.0 | 5.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.03 Other | | 0.1156 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61522 -11.914399 -11.914399 -6.083894 4.725922 -6.9221498 -16.055454 -11.914399 0 61600 -11.914403 -11.914403 -0.065100501 -0.024815607 0.0094592541 -0.17994515 -11.914403 0 61700 -11.914403 -11.914403 -0.004997163 -0.008423554 0.0030102361 -0.0095781711 -11.914403 0 61800 -11.914403 -11.914403 -0.0039201941 -0.0002480368 -0.0084435251 -0.0030690203 -11.914403 0 61884 -11.914403 -11.914403 4.3172543e-05 4.9566066e-05 3.5806593e-05 4.4144971e-05 -11.914403 0 Loop time of 1.13617 on 1 procs for 362 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9143991363 -11.9144025673 -11.9144025673 Force two-norm initial, final = 0.00864829 1.34338e-07 Force max component initial, final = 0.00720884 3.14567e-08 Final line search alpha, max atom move = 0.5 1.57284e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94573 | 0.94573 | 0.94573 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056525 | 0.056525 | 0.056525 | 0.0 | 4.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.04 Other | | 0.1334 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61884 -11.91496 -11.91496 -6.2990606 4.9787161 -7.2544736 -16.621424 -11.91496 0 61900 -11.914963 -11.914963 -0.57783634 -5.1354236 2.0398588 1.3620558 -11.914963 0 62000 -11.914963 -11.914963 0.0003352789 0.00032677399 0.00048382733 0.00019523539 -11.914963 0 62058 -11.914963 -11.914963 3.3250559e-06 -3.2946623e-06 7.1456197e-06 6.1242105e-06 -11.914963 0 Loop time of 0.570285 on 1 procs for 174 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9149595718 -11.9149632569 -11.9149632569 Force two-norm initial, final = 0.00897783 6.31707e-09 Force max component initial, final = 0.00746273 3.20818e-09 Final line search alpha, max atom move = 0.5 1.60409e-09 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50582 | 0.50582 | 0.50582 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 4.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.04 Other | | 0.03722 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62058 -11.915539 -11.915539 -6.5003271 5.2343529 -7.5849816 -17.150353 -11.915539 0 62100 -11.915542 -11.915542 -0.14021134 0.50194861 -0.15922398 -0.76335867 -11.915542 0 62200 -11.915543 -11.915543 -0.0010652657 -0.001254048 0.00014447365 -0.0020862227 -11.915543 0 62300 -11.915543 -11.915543 -1.8071365e-06 -4.5989541e-06 1.4247082e-06 -2.2471637e-06 -11.915543 0 62400 -11.915543 -11.915543 -5.2531588e-09 1.8420764e-08 -2.8289289e-08 -5.8909513e-09 -11.915543 0 62451 -11.915543 -11.915543 -1.8281274e-09 -2.0603223e-09 -1.7969601e-09 -1.6270998e-09 -11.915543 0 Loop time of 0.95194 on 1 procs for 393 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9155385984 -11.9155425308 -11.9155425308 Force two-norm initial, final = 0.00929161 1.64136e-12 Force max component initial, final = 0.00769996 9.24975e-13 Final line search alpha, max atom move = 1 9.24975e-13 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82556 | 0.82556 | 0.82556 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 2.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.04 Other | | 0.1023 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 62451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62451 -11.916135 -11.916135 -6.6862825 5.4930819 -7.9131525 -17.638777 -11.916135 0 62500 -11.916139 -11.916139 0.15954541 -0.70193732 1.0030361 0.17753746 -11.916139 0 62600 -11.916139 -11.916139 0.00016416307 -0.00058440018 0.0013464289 -0.00026953952 -11.916139 0 62700 -11.916139 -11.916139 1.0562962e-06 -1.6907484e-06 4.7749176e-06 8.4719266e-08 -11.916139 0 62772 -11.916139 -11.916139 1.012917e-07 5.1580632e-08 1.2655161e-07 1.2574286e-07 -11.916139 0 Loop time of 0.567776 on 1 procs for 321 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9161349253 -11.9161390948 -11.9161390948 Force two-norm initial, final = 0.00958821 8.40513e-11 Force max component initial, final = 0.00791899 5.68145e-11 Final line search alpha, max atom move = 1 5.68145e-11 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 3.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.07612 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 62772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62772 -11.916747 -11.916747 -7.2853552 5.593355 -9.1039086 -18.345512 -11.916747 0 62800 -11.916751 -11.916751 -1.2757157 -2.9869089 0.32580649 -1.1660446 -11.916751 0 62900 -11.916752 -11.916752 -0.016127208 -0.0021149905 -0.0043030526 -0.04196358 -11.916752 0 63000 -11.916752 -11.916752 -0.0014314278 -0.0029128292 -0.0017372868 0.00035583246 -11.916752 0 63021 -11.916752 -11.916752 0.00058542504 0.00045204074 0.0013367847 -3.2550375e-05 -11.916752 0 Loop time of 0.465788 on 1 procs for 249 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9167471433 -11.9167516053 -11.9167516053 Force two-norm initial, final = 0.0100997 1.49019e-06 Force max component initial, final = 0.00823601 6.0012e-07 Final line search alpha, max atom move = 1 6.0012e-07 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40675 | 0.40675 | 0.40675 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 3.25 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.05 Other | | 0.04356 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 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 : 63021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63021 -11.917374 -11.917374 -7.0083053 6.0216907 -8.5639318 -18.482675 -11.917374 0 63100 -11.917379 -11.917379 0.065880149 0.15141947 -0.18125952 0.22748049 -11.917379 0 63200 -11.917379 -11.917379 6.2467552e-06 1.3309167e-05 -4.9272361e-06 1.0358335e-05 -11.917379 0 63300 -11.917379 -11.917379 1.5664941e-06 2.4671615e-06 2.300878e-06 -6.8557079e-08 -11.917379 0 63344 -11.917379 -11.917379 4.7554943e-08 2.148273e-07 -2.1851506e-07 1.4635258e-07 -11.917379 0 Loop time of 0.931247 on 1 procs for 323 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9173741263 -11.9173787266 -11.9173787266 Force two-norm initial, final = 0.0101258 1.56502e-10 Force max component initial, final = 0.00829729 9.80941e-11 Final line search alpha, max atom move = 1 9.80941e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 3.83 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.04 Other | | 0.1013 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 63344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63344 -11.918014 -11.918014 -7.1403081 6.2894084 -8.8832338 -18.827099 -11.918014 0 63400 -11.918018 -11.918018 -0.22416859 -0.77390056 0.23246226 -0.13106746 -11.918018 0 63500 -11.918018 -11.918018 -3.7098097e-06 -9.4404873e-07 -5.896161e-06 -4.2892194e-06 -11.918018 0 63571 -11.918018 -11.918018 2.2431853e-05 4.3591252e-05 -1.1360007e-06 2.4840307e-05 -11.918018 0 Loop time of 0.372537 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9180136458 -11.9180184325 -11.9180184325 Force two-norm initial, final = 0.0103618 2.26833e-08 Force max component initial, final = 0.00845162 1.95673e-08 Final line search alpha, max atom move = 1 1.95673e-08 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31557 | 0.31557 | 0.31557 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.06 Other | | 0.04236 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 63571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63571 -11.918664 -11.918664 -7.2502868 6.5607733 -9.1964568 -19.115177 -11.918664 0 63600 -11.918669 -11.918669 0.70960596 0.95676993 0.13214641 1.0399015 -11.918669 0 63700 -11.918669 -11.918669 0.00028307868 0.0014136089 5.7468713e-05 -0.00062184157 -11.918669 0 63800 -11.918669 -11.918669 6.4194455e-06 2.604432e-05 7.0504287e-06 -1.3836413e-05 -11.918669 0 63891 -11.918669 -11.918669 -9.8658934e-10 -2.2180143e-09 -9.6805992e-10 2.2630626e-10 -11.918669 0 Loop time of 0.833006 on 1 procs for 320 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9186638963 -11.9186688448 -11.9186688448 Force two-norm initial, final = 0.0105739 2.45575e-12 Force max component initial, final = 0.00858063 9.9559e-13 Final line search alpha, max atom move = 1 9.9559e-13 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71159 | 0.71159 | 0.71159 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047817 | 0.047817 | 0.047817 | 0.0 | 5.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.05 Other | | 0.07314 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 63891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63891 -11.919323 -11.919323 -7.3371074 6.8351443 -9.5041312 -19.342335 -11.919323 0 63900 -11.919327 -11.919327 3.0186994 1.0717129 5.8946953 2.0896899 -11.919327 0 64000 -11.919328 -11.919328 0.016435668 0.019344027 0.026215274 0.0037477022 -11.919328 0 64100 -11.919328 -11.919328 0.00027788292 4.2156189e-05 0.00031036065 0.00048113191 -11.919328 0 64200 -11.919328 -11.919328 1.2763992e-06 1.8521338e-06 1.5244931e-06 4.5257081e-07 -11.919328 0 64246 -11.919328 -11.919328 1.5814188e-09 -1.0648849e-08 -2.2794909e-08 3.8188014e-08 -11.919328 0 Loop time of 0.650228 on 1 procs for 355 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9193228315 -11.9193279135 -11.9193279135 Force two-norm initial, final = 0.0107604 1.24383e-10 Force max component initial, final = 0.00868229 2.41221e-11 Final line search alpha, max atom move = 0.5 1.20611e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54187 | 0.54187 | 0.54187 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023402 | 0.023402 | 0.023402 | 0.0 | 3.60 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.08447 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64246 -11.919988 -11.919988 -7.3988243 7.1125513 -9.8053769 -19.503647 -11.919988 0 64300 -11.919993 -11.919993 0.010201096 -0.027250615 0.043060618 0.014793284 -11.919993 0 64400 -11.919993 -11.919993 0.0009893121 0.00050883014 0.001270234 0.0011888721 -11.919993 0 64500 -11.919993 -11.919993 -4.5344928e-06 1.5484036e-07 -1.9677872e-06 -1.1790531e-05 -11.919993 0 64600 -11.919993 -11.919993 -4.9142568e-09 -2.3194583e-08 2.0740638e-08 -1.2288826e-08 -11.919993 0 64655 -11.919993 -11.919993 -1.5649869e-08 8.9294861e-10 -1.4453407e-08 -3.3389148e-08 -11.919993 0 Loop time of 0.724564 on 1 procs for 409 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 = -11.9199882238 -11.9199934073 -11.9199934073 Force two-norm initial, final = 0.0109196 1.70674e-11 Force max component initial, final = 0.00875439 1.49871e-11 Final line search alpha, max atom move = 1 1.49871e-11 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61367 | 0.61367 | 0.61367 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 3.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.07 Other | | 0.08324 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68274 ave 68274 max 68274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68274 Ave neighs/atom = 588.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64655 -11.920658 -11.920658 -7.8642535 7.16097 -10.123327 -20.630403 -11.920658 0 64700 -11.920663 -11.920663 0.16899642 0.090648871 0.10745564 0.30888474 -11.920663 0 64800 -11.920663 -11.920663 0.00027448298 -0.00018513266 0.001085117 -7.6535375e-05 -11.920663 0 64853 -11.920663 -11.920663 -4.107361e-05 9.8391542e-06 -0.00020029921 6.7239225e-05 -11.920663 0 Loop time of 0.346676 on 1 procs for 198 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 = -11.9206578658 -11.9206632587 -11.9206632587 Force two-norm initial, final = 0.0114056 1.32646e-07 Force max component initial, final = 0.0092598 8.99008e-08 Final line search alpha, max atom move = 1 8.99008e-08 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.79 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.07 Other | | 0.03961 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64853 -11.921329 -11.921329 -7.4422618 7.6778607 -10.38726 -19.617386 -11.921329 0 64900 -11.921335 -11.921335 -0.19318971 0.38695225 -0.30847882 -0.65804254 -11.921335 0 65000 -11.921335 -11.921335 0.0095136345 0.0071096653 -0.0022380331 0.023669272 -11.921335 0 65100 -11.921335 -11.921335 0.00014256406 0.00064887368 -0.0017938408 0.0015726593 -11.921335 0 65200 -11.921335 -11.921335 -8.3220109e-05 -0.00030820723 -4.7131139e-05 0.00010567804 -11.921335 0 65300 -11.921335 -11.921335 7.6889863e-06 1.2665927e-05 2.2357243e-05 -1.1956211e-05 -11.921335 0 65400 -11.921335 -11.921335 -2.6800167e-08 6.0816977e-07 1.1719425e-06 -1.8605128e-06 -11.921335 0 65500 -11.921335 -11.921335 3.0092597e-08 4.2783235e-07 2.7102475e-07 -6.0857931e-07 -11.921335 0 65533 -11.921335 -11.921335 -2.0092513e-07 -2.3150141e-07 -1.7963587e-07 -1.9163811e-07 -11.921335 0 Loop time of 1.52521 on 1 procs for 680 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 = -11.9213293871 -11.9213346645 -11.9213346645 Force two-norm initial, final = 0.0111525 1.623e-10 Force max component initial, final = 0.00880478 1.03897e-10 Final line search alpha, max atom move = 1 1.03897e-10 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052672 | 0.052672 | 0.052672 | 0.0 | 3.45 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.05 Other | | 0.1814 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65533 -11.921999 -11.921999 -7.4165544 7.9631324 -10.66289 -19.549905 -11.921999 0 65600 -11.922005 -11.922005 0.14854278 0.060432785 0.15242238 0.23277317 -11.922005 0 65700 -11.922005 -11.922005 -0.00072131689 0.00053263203 -0.0013539424 -0.0013426403 -11.922005 0 65800 -11.922005 -11.922005 1.6046254e-05 0.0002937671 0.0002923076 -0.00053793593 -11.922005 0 65900 -11.922005 -11.922005 1.1001784e-05 -2.100137e-05 5.4427911e-05 -4.2118988e-07 -11.922005 0 66000 -11.922005 -11.922005 -5.3851298e-08 4.399826e-08 -1.2844617e-07 -7.710599e-08 -11.922005 0 66100 -11.922005 -11.922005 -2.3857011e-08 -6.1155813e-09 -1.660105e-08 -4.88544e-08 -11.922005 0 66200 -11.922005 -11.922005 -3.0784757e-10 -6.9487017e-11 -6.1831346e-10 -2.3574223e-10 -11.922005 0 66211 -11.922005 -11.922005 1.0335384e-10 1.4583707e-10 1.5801921e-10 6.2052501e-12 -11.922005 0 Loop time of 1.68732 on 1 procs for 678 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 = -11.9219993606 -11.9220046217 -11.9220046217 Force two-norm initial, final = 0.0112181 2.07539e-13 Force max component initial, final = 0.00877418 7.09193e-14 Final line search alpha, max atom move = 1 7.09193e-14 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 83.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063807 | 0.063807 | 0.063807 | 0.0 | 3.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.2216 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68266 ave 68266 max 68266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68266 Ave neighs/atom = 588.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66211 -11.922665 -11.922665 -7.1439547 8.2078858 -11.530881 -18.108869 -11.922665 0 66300 -11.92267 -11.92267 0.024651067 0.096187648 0.038692942 -0.06092739 -11.92267 0 66400 -11.92267 -11.92267 -0.058126555 -0.064723382 -0.002798249 -0.10685803 -11.92267 0 66500 -11.92267 -11.92267 -0.0061396167 -0.014344201 -0.022411439 0.01833679 -11.92267 0 66600 -11.92267 -11.92267 -0.000748457 -0.0013717455 -0.0073216606 0.0064480351 -11.92267 0 66700 -11.92267 -11.92267 1.7165946e-06 6.2310097e-06 2.0613311e-06 -3.142557e-06 -11.92267 0 66785 -11.92267 -11.92267 -1.7465207e-08 -1.4332807e-08 3.0684015e-08 -6.8746829e-08 -11.92267 0 Loop time of 1.0256 on 1 procs for 574 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 = -11.9226652073 -11.9226704119 -11.9226704119 Force two-norm initial, final = 0.0109274 3.45459e-11 Force max component initial, final = 0.00812713 3.08533e-11 Final line search alpha, max atom move = 1 3.08533e-11 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8636 | 0.8636 | 0.8636 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038582 | 0.038582 | 0.038582 | 0.0 | 3.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1226 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 66785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66785 -11.923324 -11.923324 -6.6230334 8.9275427 -11.186209 -17.610434 -11.923324 0 66800 -11.923328 -11.923328 0.16371317 -0.0012384663 -0.72203523 1.2144132 -11.923328 0 66900 -11.923329 -11.923329 0.072222012 0.11286634 -0.016580705 0.1203804 -11.923329 0 67000 -11.923329 -11.923329 0.0089644135 0.0043160481 0.022574879 2.3133888e-06 -11.923329 0 67100 -11.923329 -11.923329 3.3788457e-05 0.0001899081 -8.6563174e-05 -1.9795512e-06 -11.923329 0 67146 -11.923329 -11.923329 4.0313365e-08 1.0649653e-05 2.3765421e-05 -3.4294134e-05 -11.923329 0 Loop time of 1.08844 on 1 procs for 361 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9233240922 -11.9233289846 -11.9233289846 Force two-norm initial, final = 0.010786 3.15403e-08 Force max component initial, final = 0.00790314 1.53905e-08 Final line search alpha, max atom move = 0.5 7.69526e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87139 | 0.87139 | 0.87139 | 0.0 | 80.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 2.26 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.1919 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 67146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67146 -11.923972 -11.923972 -7.1337921 8.8266407 -11.421493 -18.806524 -11.923972 0 67200 -11.923976 -11.923976 -0.077557377 -0.020176578 -0.19455031 -0.017945242 -11.923976 0 67300 -11.923976 -11.923976 -0.25817435 -0.29187492 -0.089074658 -0.39357348 -11.923976 0 67400 -11.923976 -11.923976 -0.0068029306 -0.019274271 0.0040901684 -0.0052246894 -11.923976 0 67500 -11.923976 -11.923976 -1.055774e-05 8.2318379e-05 0.0011384252 -0.0012524168 -11.923976 0 67600 -11.923976 -11.923976 -1.3068412e-05 -2.4262519e-05 7.7487703e-06 -2.2691487e-05 -11.923976 0 67700 -11.923976 -11.923976 -1.0838701e-07 -2.205062e-07 -5.2218797e-08 -5.2436048e-08 -11.923976 0 67789 -11.923976 -11.923976 1.929887e-08 -1.9170157e-08 4.3927067e-08 3.31397e-08 -11.923976 0 Loop time of 1.36229 on 1 procs for 643 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 = -11.9239715291 -11.9239764604 -11.9239764604 Force two-norm initial, final = 0.011201 2.63271e-11 Force max component initial, final = 0.00843965 1.97126e-11 Final line search alpha, max atom move = 1 1.97126e-11 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1534 | 1.1534 | 1.1534 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045496 | 0.045496 | 0.045496 | 0.0 | 3.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1625 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 67789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67789 -11.924604 -11.924604 -6.9610491 9.1165361 -11.64544 -18.354243 -11.924604 0 67800 -11.924608 -11.924608 0.50375343 0.40657067 -0.78202454 1.8867142 -11.924608 0 67900 -11.924609 -11.924609 0.00021317123 0.00075442874 -0.00058526687 0.00047035182 -11.924609 0 68000 -11.924609 -11.924609 5.4841715e-06 4.4129922e-06 6.1751443e-06 5.8643781e-06 -11.924609 0 68100 -11.924609 -11.924609 3.4860404e-08 -7.1336352e-08 1.4240188e-07 3.3515682e-08 -11.924609 0 68196 -11.924609 -11.924609 -3.488013e-10 2.9111199e-10 9.1393847e-12 -1.3466553e-09 -11.924609 0 Loop time of 1.18536 on 1 procs for 407 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 = -11.9246042743 -11.9246089969 -11.9246089969 Force two-norm initial, final = 0.0111176 7.24551e-13 Force max component initial, final = 0.0082364 6.04313e-13 Final line search alpha, max atom move = 1 6.04313e-13 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96714 | 0.96714 | 0.96714 | 0.0 | 81.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047284 | 0.047284 | 0.047284 | 0.0 | 3.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.04 Other | | 0.1704 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 68196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68196 -11.925218 -11.925218 -6.7459787 9.405896 -11.852608 -17.791224 -11.925218 0 68200 -11.925221 -11.925221 -9.7346219 -6.6490316 -4.5063629 -18.048471 -11.925221 0 68300 -11.925223 -11.925223 0.00020846998 3.6307037e-05 0.002017227 -0.0014281241 -11.925223 0 68400 -11.925223 -11.925223 3.481543e-05 5.5067985e-05 2.3900308e-05 2.5477997e-05 -11.925223 0 68500 -11.925223 -11.925223 8.4029488e-10 -1.3181487e-09 -4.4212016e-09 8.2602349e-09 -11.925223 0 68560 -11.925223 -11.925223 -5.6462044e-10 -5.9901249e-10 3.5948261e-10 -1.4543314e-09 -11.925223 0 Loop time of 1.10868 on 1 procs for 364 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9252182099 -11.9252226747 -11.9252226747 Force two-norm initial, final = 0.0109942 7.66955e-13 Force max component initial, final = 0.00798348 6.5261e-13 Final line search alpha, max atom move = 1 6.5261e-13 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95562 | 0.95562 | 0.95562 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031026 | 0.031026 | 0.031026 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.04 Other | | 0.1215 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 68560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68560 -11.92581 -11.92581 -6.9185434 8.6807474 -12.259104 -17.177273 -11.92581 0 68600 -11.925814 -11.925814 0.14228051 0.50129855 0.76117948 -0.8356365 -11.925814 0 68700 -11.925814 -11.925814 -0.00022565479 -0.0020168338 -0.00072391773 0.0020637871 -11.925814 0 68800 -11.925814 -11.925814 -1.6434255e-06 -5.5015845e-06 -1.5266076e-05 1.5837384e-05 -11.925814 0 68900 -11.925814 -11.925814 -1.0624481e-08 -4.4390441e-09 -1.7249601e-08 -1.0184799e-08 -11.925814 0 68945 -11.925814 -11.925814 2.1218968e-09 8.7793846e-10 2.6308118e-09 2.8569401e-09 -11.925814 0 Loop time of 1.08513 on 1 procs for 385 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9258096846 -11.9258138612 -11.9258138612 Force two-norm initial, final = 0.0107308 1.86399e-12 Force max component initial, final = 0.00770774 1.28197e-12 Final line search alpha, max atom move = 1 1.28197e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90472 | 0.90472 | 0.90472 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052641 | 0.052641 | 0.052641 | 0.0 | 4.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.04 Other | | 0.1272 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68330 ave 68330 max 68330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68330 Ave neighs/atom = 589.052 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 : 68945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68945 -11.926374 -11.926374 -6.1843316 9.9719385 -12.213096 -16.311837 -11.926374 0 69000 -11.926378 -11.926378 -0.072442456 -0.095536301 -0.15588268 0.034091614 -11.926378 0 69100 -11.926378 -11.926378 -0.00012266161 -0.00010690441 5.1417317e-05 -0.00031249774 -11.926378 0 69200 -11.926378 -11.926378 1.6084371e-06 1.3501672e-06 5.633575e-06 -2.1584308e-06 -11.926378 0 69300 -11.926378 -11.926378 5.6556941e-07 5.6409892e-07 5.7811368e-07 5.5449563e-07 -11.926378 0 69400 -11.926378 -11.926378 -2.6988519e-08 -5.7229703e-09 -7.1867676e-08 -3.3749117e-09 -11.926378 0 69421 -11.926378 -11.926378 3.1213734e-08 6.4326725e-08 6.0269934e-08 -3.0955458e-08 -11.926378 0 Loop time of 1.49489 on 1 procs for 476 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 = -11.9263742674 -11.9263780795 -11.9263780795 Force two-norm initial, final = 0.0106272 4.34859e-11 Force max component initial, final = 0.00731916 2.88616e-11 Final line search alpha, max atom move = 1 2.88616e-11 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081254 | 0.081254 | 0.081254 | 0.0 | 5.44 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.04 Other | | 0.1788 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68346 ave 68346 max 68346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68346 Ave neighs/atom = 589.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69421 -11.926907 -11.926907 -5.8302377 10.253306 -12.359953 -15.384066 -11.926907 0 69500 -11.926911 -11.926911 0.0066587401 0.026069766 0.013859329 -0.019952875 -11.926911 0 69600 -11.926911 -11.926911 9.2011968e-06 2.5968155e-06 1.7812691e-05 7.1940836e-06 -11.926911 0 69700 -11.926911 -11.926911 2.8961386e-09 2.95393e-09 3.3630079e-09 2.371478e-09 -11.926911 0 69740 -11.926911 -11.926911 -1.4167157e-10 -2.6988522e-10 -2.6982548e-10 1.14696e-10 -11.926911 0 Loop time of 0.813042 on 1 procs for 319 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9269070772 -11.9269105035 -11.9269105035 Force two-norm initial, final = 0.010386 2.61268e-13 Force max component initial, final = 0.00690266 1.21086e-13 Final line search alpha, max atom move = 1 1.21086e-13 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65609 | 0.65609 | 0.65609 | 0.0 | 80.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06443 | 0.06443 | 0.06443 | 0.0 | 7.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.04 Other | | 0.09209 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69740 -11.927403 -11.927403 -5.4264018 10.529388 -12.48325 -14.325344 -11.927403 0 69800 -11.927406 -11.927406 0.16750862 0.22740352 -0.051038184 0.32616052 -11.927406 0 69900 -11.927406 -11.927406 0.068818638 0.10813527 -0.016509004 0.11482965 -11.927406 0 70000 -11.927406 -11.927406 0.014504075 -0.0095868312 0.068743813 -0.015644757 -11.927406 0 70100 -11.927406 -11.927406 0.019974549 0.022484276 0.022307542 0.01513183 -11.927406 0 70200 -11.927406 -11.927406 0.00035333735 8.0373647e-05 0.00054167252 0.00043796588 -11.927406 0 70300 -11.927406 -11.927406 1.4438286e-05 2.6773838e-05 5.9109592e-06 1.0630061e-05 -11.927406 0 70400 -11.927406 -11.927406 1.8542824e-06 2.3264639e-06 4.2802963e-07 2.8083537e-06 -11.927406 0 70446 -11.927406 -11.927406 -1.53714e-09 8.1065255e-09 -2.8810433e-08 1.6092487e-08 -11.927406 0 Loop time of 1.88643 on 1 procs for 706 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9274034772 -11.9274064878 -11.9274064878 Force two-norm initial, final = 0.0101101 8.94863e-11 Force max component initial, final = 0.00642745 1.58622e-11 Final line search alpha, max atom move = 0.5 7.93108e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6107 | 1.6107 | 1.6107 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088598 | 0.088598 | 0.088598 | 0.0 | 4.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.04 Other | | 0.1862 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70446 -11.927859 -11.927859 -4.971587 10.798583 -12.581288 -13.132056 -11.927859 0 70500 -11.927861 -11.927861 -0.13280068 -0.16358762 -0.31190355 0.077089127 -11.927861 0 70600 -11.927861 -11.927861 -0.00032727643 0.00058712224 -0.0017638934 0.00019494189 -11.927861 0 70700 -11.927861 -11.927861 -2.7162159e-06 -1.0459921e-06 -7.1096999e-06 7.044438e-09 -11.927861 0 70800 -11.927861 -11.927861 -1.7312097e-09 6.8528509e-09 1.2407714e-09 -1.3287251e-08 -11.927861 0 70900 -11.927861 -11.927861 3.5391765e-09 6.7652388e-09 4.7857578e-10 3.373715e-09 -11.927861 0 70908 -11.927861 -11.927861 1.2329097e-10 1.3112549e-09 4.8665879e-09 -5.8079698e-09 -11.927861 0 Loop time of 1.01196 on 1 procs for 462 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9278586927 -11.9278612676 -11.9278612676 Force two-norm initial, final = 0.00980422 8.31722e-12 Force max component initial, final = 0.0058919 2.60586e-12 Final line search alpha, max atom move = 1 2.60586e-12 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84354 | 0.84354 | 0.84354 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041943 | 0.041943 | 0.041943 | 0.0 | 4.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.1258 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 589.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70908 -11.928268 -11.928268 -4.4649316 11.059112 -12.652433 -11.801474 -11.928268 0 71000 -11.92827 -11.92827 -0.0018900246 0.002564599 0.015325796 -0.023560469 -11.92827 0 71100 -11.92827 -11.92827 -6.5990681e-06 -5.6087619e-06 -2.3508855e-06 -1.1837557e-05 -11.92827 0 71200 -11.92827 -11.92827 -4.4718135e-07 2.8270719e-07 -2.6149749e-07 -1.3627537e-06 -11.92827 0 71300 -11.92827 -11.92827 1.6020948e-09 -1.4423882e-10 1.3926571e-09 3.5578661e-09 -11.92827 0 71334 -11.92827 -11.92827 -8.1241628e-10 -1.3338753e-09 -1.9746752e-09 8.7130169e-10 -11.92827 0 Loop time of 0.732653 on 1 procs for 426 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 = -11.9282678654 -11.9282699969 -11.9282699969 Force two-norm initial, final = 0.00947565 1.21374e-12 Force max component initial, final = 0.00567658 8.85962e-13 Final line search alpha, max atom move = 1 8.85962e-13 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6225 | 0.6225 | 0.6225 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 3.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.06 Other | | 0.08394 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 71334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71334 -11.928626 -11.928626 -3.9060187 11.309027 -12.695147 -10.331937 -11.928626 0 71400 -11.928628 -11.928628 -0.01678583 -0.13072529 -0.0018336325 0.082201433 -11.928628 0 71500 -11.928628 -11.928628 -0.00043356361 2.2561537e-05 -0.00060337542 -0.00071987695 -11.928628 0 71600 -11.928628 -11.928628 -1.2740508e-05 7.4410731e-07 -2.6681583e-05 -1.2284047e-05 -11.928628 0 71689 -11.928628 -11.928628 -1.3536984e-09 -4.7122741e-08 2.0508479e-08 2.2553167e-08 -11.928628 0 Loop time of 0.595456 on 1 procs for 355 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9286260982 -11.928627793 -11.928627793 Force two-norm initial, final = 0.00913451 1.70784e-10 Force max component initial, final = 0.00569562 3.76087e-11 Final line search alpha, max atom move = 0.5 1.88044e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49903 | 0.49903 | 0.49903 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 3.63 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.07 Other | | 0.07433 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 71689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71689 -11.928929 -11.928929 -3.2949452 11.546217 -12.708034 -8.723018 -11.928929 0 71700 -11.92893 -11.92893 -0.40460552 -1.772765 0.49814985 0.060798556 -11.92893 0 71800 -11.92893 -11.92893 -0.00021659449 -0.00051878706 6.3213478e-05 -0.0001942099 -11.92893 0 71900 -11.92893 -11.92893 -9.601557e-07 -7.0820617e-07 -1.0946816e-06 -1.0775793e-06 -11.92893 0 71908 -11.92893 -11.92893 -9.4064356e-06 -7.0536956e-06 -1.2423748e-05 -8.7418627e-06 -11.92893 0 Loop time of 0.332101 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9289285065 -11.9289297883 -11.9289297883 Force two-norm initial, final = 0.00879451 7.54723e-09 Force max component initial, final = 0.0057013 5.5739e-09 Final line search alpha, max atom move = 1 5.5739e-09 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2827 | 0.2827 | 0.2827 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 3.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.06 Other | | 0.0363 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68322 ave 68322 max 68322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68322 Ave neighs/atom = 588.983 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 : 71908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71908 -11.92917 -11.92917 -2.6323978 11.768419 -12.689897 -6.9757154 -11.92917 0 72000 -11.929171 -11.929171 0.026148881 0.047950697 0.026339957 0.0041559901 -11.929171 0 72100 -11.929171 -11.929171 -2.7917999e-05 4.4037246e-06 -8.0593113e-05 -7.5646096e-06 -11.929171 0 72200 -11.929171 -11.929171 1.8543346e-06 5.513555e-07 3.6134348e-06 1.3982136e-06 -11.929171 0 72300 -11.929171 -11.929171 1.7625081e-09 9.1506557e-09 1.2124575e-08 -1.5987706e-08 -11.929171 0 72333 -11.929171 -11.929171 -1.2252341e-08 -5.7584887e-09 -2.9874884e-08 -1.1236502e-09 -11.929171 0 Loop time of 0.651943 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9291702772 -11.9291711883 -11.9291711883 Force two-norm initial, final = 0.00847362 1.44421e-11 Force max component initial, final = 0.00569308 1.34032e-11 Final line search alpha, max atom move = 1 1.34032e-11 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55409 | 0.55409 | 0.55409 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 3.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.06 Other | | 0.07189 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 72333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72333 -11.929347 -11.929347 -1.9196656 11.973278 -12.639715 -5.0925602 -11.929347 0 72400 -11.929347 -11.929347 -0.021222699 -0.0089131948 -0.037431952 -0.017322948 -11.929347 0 72480 -11.929347 -11.929347 0.00056381062 0.0020753033 -7.1522491e-05 -0.00031234895 -11.929347 0 Loop time of 0.225369 on 1 procs for 147 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 = -11.929346732 -11.9293473354 -11.9293473354 Force two-norm initial, final = 0.00819427 1.01608e-06 Force max component initial, final = 0.00567049 9.30982e-07 Final line search alpha, max atom move = 1 9.30982e-07 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1919 | 0.1919 | 0.1919 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085704 | 0.0085704 | 0.0085704 | 0.0 | 3.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.06 Other | | 0.02473 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 72480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72480 -11.929453 -11.929453 -1.1582202 12.160381 -12.556885 -3.0781563 -11.929453 0 72500 -11.929454 -11.929454 -0.071550102 -0.076724407 -0.090338148 -0.047587752 -11.929454 0 72600 -11.929454 -11.929454 -1.9418303e-05 -0.00029070231 0.00013431555 9.8131853e-05 -11.929454 0 72700 -11.929454 -11.929454 9.1752274e-07 -1.532737e-06 -1.4348769e-06 5.720182e-06 -11.929454 0 72787 -11.929454 -11.929454 1.0684377e-09 1.0782095e-08 1.9826468e-09 -9.5594291e-09 -11.929454 0 Loop time of 0.444693 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9294533967 -11.9294537767 -11.9294537767 Force two-norm initial, final = 0.00798362 6.56879e-12 Force max component initial, final = 0.00563328 4.83683e-12 Final line search alpha, max atom move = 1 4.83683e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37927 | 0.37927 | 0.37927 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 3.83 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.06 Other | | 0.04803 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 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 : 72787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72787 -11.929486 -11.929486 -0.35247927 12.320999 -12.440791 -0.937645 -11.929486 0 72800 -11.929486 -11.929486 -0.017805442 0.028080463 -0.02402754 -0.057469249 -11.929486 0 72900 -11.929486 -11.929486 -0.00045842518 -2.8369522e-05 -0.00010436381 -0.0012425422 -11.929486 0 73000 -11.929486 -11.929486 5.9730532e-05 4.3604118e-06 1.3737566e-06 0.00017345743 -11.929486 0 73100 -11.929486 -11.929486 -5.0341359e-06 -3.3995946e-07 -7.5357364e-07 -1.4008875e-05 -11.929486 0 73142 -11.929486 -11.929486 -4.1347763e-09 1.0713791e-07 -4.7781354e-08 -7.1760884e-08 -11.929486 0 Loop time of 0.513819 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9294860732 -11.929486336 -11.929486336 Force two-norm initial, final = 0.0078683 6.31999e-10 Force max component initial, final = 0.00558117 1.04849e-10 Final line search alpha, max atom move = 0.5 5.24246e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43818 | 0.43818 | 0.43818 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 3.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Other | | 0.05519 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68306 ave 68306 max 68306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68306 Ave neighs/atom = 588.845 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.91556 2.91556 2.91556 Created orthogonal box = (0 0 0) to (3.57082 2.06161 97.6314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76109 4.12323 5.0499 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 = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 1 1 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -11.701296 -11.701296 2346.6378 -185.21357 -185.21357 7410.3405 -11.701296 0 100 -11.88195 -11.88195 -17.691502 -114.77325 27.503983 34.194758 -11.88195 0 200 -11.883033 -11.883033 -0.37933755 4.7769937 -16.429786 10.51478 -11.883033 0 300 -11.883235 -11.883235 0.54027376 25.218045 -17.912024 -5.6851992 -11.883235 0 400 -11.883263 -11.883263 0.051931934 -0.28411415 0.049715942 0.39019401 -11.883263 0 500 -11.912619 -11.912619 99.515124 8.3263496 96.113718 194.10531 -11.912619 0 600 -11.920706 -11.920706 180.18653 82.870417 307.13219 150.55697 -11.920706 0 700 -11.923818 -11.923818 -11.893907 -39.231842 2.7556418 0.7944796 -11.923818 0 800 -11.924354 -11.924354 3.3287919 8.289966 13.011322 -11.314913 -11.924354 0 900 -11.926116 -11.926116 7.9776877 15.89415 14.294718 -6.2558054 -11.926116 0 1000 -11.926444 -11.926444 -11.295494 -18.564135 -11.622822 -3.6995256 -11.926444 0 1100 -11.926479 -11.926479 11.157588 12.418673 9.1978319 11.856259 -11.926479 0 1200 -11.926493 -11.926493 0.52324309 -1.9324361 6.2664724 -2.764307 -11.926493 0 1300 -11.9265 -11.9265 0.63775328 3.2364755 -1.1742899 -0.14892575 -11.9265 0 1400 -11.926503 -11.926503 -0.023107276 1.6115718 -0.97062301 -0.71027064 -11.926503 0 1500 -11.926508 -11.926508 -1.9041029 -1.7800758 -1.3947108 -2.5375221 -11.926508 0 1600 -11.92651 -11.92651 0.029696954 -0.088892198 0.029900184 0.14808288 -11.92651 0 1700 -11.92651 -11.92651 0.022766696 -0.28463152 -0.1236872 0.4766188 -11.92651 0 1800 -11.92651 -11.92651 0.10182522 0.0069579095 0.1620143 0.13650346 -11.92651 0 1900 -11.92651 -11.92651 -0.096475828 -0.035876416 -0.25848493 0.004933865 -11.92651 0 2000 -11.92651 -11.92651 -0.074097234 0.0024850873 -0.13711874 -0.087658045 -11.92651 0 2100 -11.92651 -11.92651 0.002446361 0.0050649269 0.0060031146 -0.0037289586 -11.92651 0 2125 -11.92651 -11.92651 5.708832e-06 -8.630899e-05 0.00012357637 -2.0140886e-05 -11.92651 0 Loop time of 4.14718 on 1 procs for 2125 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7012961661 -11.9265104943 -11.9265104943 Force two-norm initial, final = 3.86755 2.89608e-07 Force max component initial, final = 3.32424 5.53193e-08 Final line search alpha, max atom move = 0.5 2.76597e-08 Iterations, force evaluations = 2125 4242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1977 | 3.1977 | 3.1977 | 0.0 | 77.11 Neigh | 0.32522 | 0.32522 | 0.32522 | 0.0 | 7.84 Comm | 0.16045 | 0.16045 | 0.16045 | 0.0 | 3.87 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4632 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 211 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 -11.699969 -11.699969 2334.6857 486.96023 -837.80109 7354.8979 -11.699969 0 2200 -11.877793 -11.877793 -14.738227 11.128161 -47.267869 -8.0749741 -11.877793 0 2300 -11.879498 -11.879498 -31.643374 -2.2554834 -120.25944 27.584801 -11.879498 0 2400 -11.908391 -11.908391 397.34657 56.861014 122.80276 1012.3759 -11.908391 0 2500 -11.920685 -11.920685 15.902179 -21.527893 59.081482 10.15295 -11.920685 0 2600 -11.925476 -11.925476 -33.928387 -0.45149452 -11.947772 -89.385895 -11.925476 0 2700 -11.927213 -11.927213 2.8058294 -0.24524327 -0.78759361 9.450325 -11.927213 0 2800 -11.927849 -11.927849 -10.936641 14.359684 -26.441777 -20.727832 -11.927849 0 2900 -11.928265 -11.928265 -1.6572341 -3.1126882 -0.38463304 -1.474381 -11.928265 0 3000 -11.928591 -11.928591 -8.2179018 -20.632679 -18.819083 14.798057 -11.928591 0 3100 -11.928976 -11.928976 2.8840523 4.3167498 0.015523111 4.3198838 -11.928976 0 3200 -11.9292 -11.9292 1.312659 12.53196 -1.9804185 -6.6135649 -11.9292 0 3300 -11.929204 -11.929204 -1.0431552 -1.4410052 -0.22108893 -1.4673713 -11.929204 0 3400 -11.929204 -11.929204 1.032423 1.5049357 0.3419739 1.2503594 -11.929204 0 3500 -11.929205 -11.929205 0.10224874 0.10788741 0.12569809 0.073160708 -11.929205 0 3600 -11.929205 -11.929205 -0.042601546 -0.050958225 -0.033236442 -0.043609973 -11.929205 0 3700 -11.929205 -11.929205 -0.0049008149 -0.019887815 -0.0019353388 0.0071207089 -11.929205 0 3800 -11.929205 -11.929205 -6.2896232e-05 0.0011318535 -0.0080662065 0.0067456643 -11.929205 0 3900 -11.929205 -11.929205 -0.010795531 -0.0047130698 -0.025318761 -0.0023547614 -11.929205 0 4000 -11.929205 -11.929205 -2.4654956e-05 -0.00027148845 -0.00024281958 0.00044034317 -11.929205 0 4100 -11.929205 -11.929205 -4.236697e-05 -0.001169161 -6.6025526e-05 0.0011080856 -11.929205 0 4200 -11.929205 -11.929205 -6.1908483e-06 -2.1564974e-05 -7.5818762e-06 1.0574306e-05 -11.929205 0 4300 -11.929205 -11.929205 -7.127036e-05 -6.9647195e-05 -7.9342834e-05 -6.4821051e-05 -11.929205 0 4400 -11.929205 -11.929205 8.7182765e-07 6.2331794e-06 -2.8439703e-07 -3.3332995e-06 -11.929205 0 4500 -11.929205 -11.929205 2.6574336e-06 1.5881582e-06 5.6154008e-07 5.8226024e-06 -11.929205 0 4535 -11.929205 -11.929205 7.692726e-09 7.1469402e-07 -1.5206339e-07 -5.3955245e-07 -11.929205 0 Loop time of 4.43265 on 1 procs for 2410 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 = -11.6999687503 -11.9292045204 -11.9292045204 Force two-norm initial, final = 3.85509 4.52003e-10 Force max component initial, final = 3.29983 3.19895e-10 Final line search alpha, max atom move = 1 3.19895e-10 Iterations, force evaluations = 2410 4811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4495 | 3.4495 | 3.4495 | 0.0 | 77.82 Neigh | 0.30689 | 0.30689 | 0.30689 | 0.0 | 6.92 Comm | 0.18199 | 0.18199 | 0.18199 | 0.0 | 4.11 Output | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4935 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 224 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 : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -11.9018 -11.9018 310.35796 -361.51024 489.26639 803.31773 -11.9018 0 4600 -11.908082 -11.908082 2.9647672 -5.9507104 12.550788 2.2942245 -11.908082 0 4700 -11.908202 -11.908202 -1.7816343 1.3378703 -3.1218193 -3.5609539 -11.908202 0 4800 -11.908202 -11.908202 -0.03898948 -0.18860098 -0.069971763 0.14160431 -11.908202 0 4900 -11.908202 -11.908202 0.00089937598 -0.0046966919 0.0066714587 0.00072336112 -11.908202 0 5000 -11.908202 -11.908202 6.7909947e-05 5.3603396e-05 3.6757318e-05 0.00011336912 -11.908202 0 5100 -11.908202 -11.908202 -1.8733445e-07 -1.7947221e-07 -1.8466537e-07 -1.9786578e-07 -11.908202 0 5200 -11.908202 -11.908202 -9.8173543e-09 -1.3184941e-08 -1.4188379e-08 -2.0787427e-09 -11.908202 0 5236 -11.908202 -11.908202 1.0254273e-09 -6.1273918e-09 4.6586625e-09 4.5450112e-09 -11.908202 0 Loop time of 1.31477 on 1 procs for 701 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9018000791 -11.9082022412 -11.9082022412 Force two-norm initial, final = 0.476238 4.06544e-12 Force max component initial, final = 0.36037 2.75494e-12 Final line search alpha, max atom move = 1 2.75494e-12 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 82.08 Neigh | 0.018103 | 0.018103 | 0.018103 | 0.0 | 1.38 Comm | 0.050874 | 0.050874 | 0.050874 | 0.0 | 3.87 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1655 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5236 -11.908194 -11.908194 0.11391267 -0.080700413 0.12163644 0.30080198 -11.908194 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5236 -11.908194 -11.908194 0.11391267 -0.080700413 0.12163644 0.30080198 -11.908194 0 5294 -11.908194 -11.908194 0.00022138813 0.00031699787 0.0001435141 0.00020365241 -11.908194 0 Loop time of 0.102758 on 1 procs for 58 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081937236 -11.9081937249 -11.9081937249 Force two-norm initial, final = 0.000161031 3.15392e-07 Force max component initial, final = 0.000135101 1.42375e-07 Final line search alpha, max atom move = 0.5 7.11875e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087348 | 0.087348 | 0.087348 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038188 | 0.0038188 | 0.0038188 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.07 Other | | 0.01152 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5294 -11.908192 -11.908192 0.032303248 -0.024660782 0.037488007 0.084082519 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5294 -11.908192 -11.908192 0.032303248 -0.024660782 0.037488007 0.084082519 -11.908192 0 5300 -11.908192 -11.908192 -0.00065657503 -0.0063608553 -0.002583432 0.0069745621 -11.908192 0 5400 -11.908192 -11.908192 0.00057845158 0.00068730765 0.00062995955 0.00041808754 -11.908192 0 5500 -11.908192 -11.908192 -0.00027483101 -0.00011374191 -7.4045129e-05 -0.000636706 -11.908192 0 5600 -11.908192 -11.908192 -4.8135698e-05 -0.00011214037 -0.0001276718 9.5405074e-05 -11.908192 0 5649 -11.908192 -11.908192 -1.5517783e-08 -3.0406581e-06 3.7273368e-06 -7.3323207e-07 -11.908192 0 Loop time of 0.666922 on 1 procs for 355 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081923038 -11.908192304 -11.908192304 Force two-norm initial, final = 4.67224e-05 5.75574e-09 Force max component initial, final = 3.77644e-05 1.67408e-09 Final line search alpha, max atom move = 0.5 8.37039e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56418 | 0.56418 | 0.56418 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 3.72 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.07737 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5649 -11.908198 -11.908198 -0.049748508 0.030725952 -0.04692827 -0.13304321 -11.908198 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5649 -11.908198 -11.908198 -0.049748508 0.030725952 -0.04692827 -0.13304321 -11.908198 0 5700 -11.908198 -11.908198 -0.00011601786 -0.0089423804 0.0036688908 0.0049254361 -11.908198 0 5800 -11.908198 -11.908198 -6.5181923e-05 -3.0568607e-06 -0.00013632945 -5.6159463e-05 -11.908198 0 5900 -11.908198 -11.908198 -1.7723798e-06 2.2745035e-08 -2.2130532e-06 -3.1268313e-06 -11.908198 0 5989 -11.908198 -11.908198 3.6329747e-08 2.0634749e-08 5.6288748e-08 3.2065744e-08 -11.908198 0 Loop time of 0.625993 on 1 procs for 340 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9081979792 -11.9081979793 -11.9081979793 Force two-norm initial, final = 6.81127e-05 3.09056e-11 Force max component initial, final = 5.97544e-05 2.52813e-11 Final line search alpha, max atom move = 1 2.52813e-11 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52155 | 0.52155 | 0.52155 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033192 | 0.033192 | 0.033192 | 0.0 | 5.30 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.06 Other | | 0.07079 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -11.908194 -11.908194 0.035104979 -0.022329474 0.034003013 0.093641399 -11.908194 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5989 -11.908194 -11.908194 0.035104979 -0.022329474 0.034003013 0.093641399 -11.908194 0 6000 -11.908194 -11.908194 0.00019045722 -0.011777276 -0.0072482821 0.01959693 -11.908194 0 6013 -11.908194 -11.908194 1.9535514e-05 7.3405904e-05 0.00011218403 -0.00012698339 -11.908194 0 Loop time of 0.0454991 on 1 procs for 24 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081942545 -11.9081942546 -11.9081942546 Force two-norm initial, final = 4.83551e-05 1.04917e-06 Force max component initial, final = 4.20576e-05 3.68933e-07 Final line search alpha, max atom move = 0.5 1.84467e-07 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038389 | 0.038389 | 0.038389 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001719 | 0.001719 | 0.001719 | 0.0 | 3.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.005334 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6013 -11.908192 -11.908192 0.014666132 -0.0083285947 0.013044677 0.039282314 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6013 -11.908192 -11.908192 0.014666132 -0.0083285947 0.013044677 0.039282314 -11.908192 0 6100 -11.908192 -11.908192 0.00028197614 0.0007499174 -0.00033198995 0.00042800098 -11.908192 0 6200 -11.908192 -11.908192 -0.00065579943 -0.00042400099 -0.00088945404 -0.00065394325 -11.908192 0 6300 -11.908192 -11.908192 3.7128828e-05 2.9968759e-05 4.6106231e-05 3.5311493e-05 -11.908192 0 6368 -11.908192 -11.908192 1.4427224e-08 -1.9544264e-08 -3.3883361e-07 4.0165955e-07 -11.908192 0 Loop time of 0.750923 on 1 procs for 355 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081923039 -11.908192304 -11.908192304 Force two-norm initial, final = 1.97719e-05 5.00476e-09 Force max component initial, final = 1.76431e-05 1.03836e-09 Final line search alpha, max atom move = 0.5 5.19178e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62982 | 0.62982 | 0.62982 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.10 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.05 Other | | 0.09735 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6368 -11.908192 -11.908192 -0.005811527 0.0055247536 -0.0081370597 -0.014822275 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6368 -11.908192 -11.908192 -0.005811527 0.0055247536 -0.0081370597 -0.014822275 -11.908192 0 6387 -11.908192 -11.908192 -0.00022513431 8.6944911e-05 0.00021991009 -0.00098225794 -11.908192 0 Loop time of 0.0353298 on 1 procs for 19 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9081921274 -11.9081921274 -11.9081921274 Force two-norm initial, final = 9.13287e-06 4.92763e-07 Force max component initial, final = 6.65721e-06 4.41167e-07 Final line search alpha, max atom move = 1 4.41167e-07 Iterations, force evaluations = 19 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029592 | 0.029592 | 0.029592 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.00429 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6387 -11.908194 -11.908194 -0.026493124 0.01953828 -0.028984931 -0.07003272 -11.908194 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6387 -11.908194 -11.908194 -0.026493124 0.01953828 -0.028984931 -0.07003272 -11.908194 0 6400 -11.908194 -11.908194 0.018470312 0.018308242 0.015729324 0.021373371 -11.908194 0 6500 -11.908194 -11.908194 2.576126e-05 0.00011053893 7.9202665e-05 -0.00011245781 -11.908194 0 6600 -11.908194 -11.908194 1.9720347e-05 3.262031e-05 2.029013e-05 6.2506009e-06 -11.908194 0 6700 -11.908194 -11.908194 1.0738608e-07 6.0730011e-07 1.4861718e-07 -4.3375905e-07 -11.908194 0 6793 -11.908194 -11.908194 2.0032893e-09 3.8877149e-09 2.6604958e-09 -5.3834275e-10 -11.908194 0 Loop time of 1.1986 on 1 procs for 406 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 = -11.9081937248 -11.9081937249 -11.9081937249 Force two-norm initial, final = 3.79425e-05 1.65853e-11 Force max component initial, final = 3.14542e-05 3.18109e-12 Final line search alpha, max atom move = 1 3.18109e-12 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97332 | 0.97332 | 0.97332 | 0.0 | 81.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065048 | 0.065048 | 0.065048 | 0.0 | 5.43 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.04 Other | | 0.1597 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6793 -11.908193 -11.908193 0.015691737 -0.011467123 0.017236914 0.041305421 -11.908193 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6793 -11.908193 -11.908193 0.015691737 -0.011467123 0.017236914 0.041305421 -11.908193 0 6800 -11.908193 -11.908193 0.00012413991 0.0024570612 0.0012758001 -0.0033604416 -11.908193 0 6822 -11.908193 -11.908193 2.1334743e-05 0.00030643016 0.00011754649 -0.00035997242 -11.908193 0 Loop time of 0.10978 on 1 procs for 29 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081927043 -11.9081927044 -11.9081927044 Force two-norm initial, final = 2.23757e-05 4.36842e-07 Force max component initial, final = 1.85517e-05 1.61676e-07 Final line search alpha, max atom move = 0.5 8.08381e-08 Iterations, force evaluations = 29 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070089 | 0.070089 | 0.070089 | 0.0 | 63.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020447 | 0.0020447 | 0.0020447 | 0.0 | 1.86 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Other | | 0.0376 | | | 34.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6822 -11.908192 -11.908192 0.010598846 -0.0076787096 0.012087022 0.027388225 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6822 -11.908192 -11.908192 0.010598846 -0.0076787096 0.012087022 0.027388225 -11.908192 0 6900 -11.908192 -11.908192 -0.00029476327 -0.00029120045 -0.00019025438 -0.00040283497 -11.908192 0 7000 -11.908192 -11.908192 1.4289456e-05 7.6000182e-06 2.6708447e-05 8.5599031e-06 -11.908192 0 7100 -11.908192 -11.908192 -3.0750855e-06 -2.885003e-07 -1.7281067e-05 8.3443103e-06 -11.908192 0 7200 -11.908192 -11.908192 2.873057e-08 -9.6135145e-08 3.9502383e-07 -2.1269698e-07 -11.908192 0 7300 -11.908192 -11.908192 -9.0280216e-09 -3.687736e-08 -1.6364657e-08 2.6157952e-08 -11.908192 0 7400 -11.908192 -11.908192 1.9371853e-09 3.8643705e-09 1.1739484e-10 1.8297906e-09 -11.908192 0 7424 -11.908192 -11.908192 2.6372574e-09 5.3961252e-09 3.7642401e-09 -1.2485932e-09 -11.908192 0 Loop time of 1.35396 on 1 procs for 602 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 = -11.9081921274 -11.9081921274 -11.9081921274 Force two-norm initial, final = 1.50888e-05 3.03598e-12 Force max component initial, final = 1.2301e-05 2.42359e-12 Final line search alpha, max atom move = 1 2.42359e-12 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038441 | 0.038441 | 0.038441 | 0.0 | 2.84 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.1336 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7424 -11.908192 -11.908192 0.0054630911 -0.0045032881 0.0067020988 0.014190463 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7424 -11.908192 -11.908192 0.0054630911 -0.0045032881 0.0067020988 0.014190463 -11.908192 0 7475 -11.908192 -11.908192 -0.00025040073 -3.7876805e-05 -9.2225011e-05 -0.00062110037 -11.908192 0 Loop time of 0.0915978 on 1 procs for 51 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 = -11.9081919939 -11.9081919939 -11.9081919939 Force two-norm initial, final = 8.10021e-06 2.92349e-07 Force max component initial, final = 6.37344e-06 2.78958e-07 Final line search alpha, max atom move = 1 2.78958e-07 Iterations, force evaluations = 51 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076875 | 0.076875 | 0.076875 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035706 | 0.0035706 | 0.0035706 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.06 Other | | 0.0111 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -11.908192 -11.908192 9.817073e-05 -0.0010594403 0.0013425514 1.1401103e-05 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -11.908192 -11.908192 9.817073e-05 -0.0010594403 0.0013425514 1.1401103e-05 -11.908192 0 7493 -11.908192 -11.908192 -1.0371879e-07 -1.8951369e-06 2.2074754e-06 -6.2349488e-07 -11.908192 0 Loop time of 0.0295961 on 1 procs for 18 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.908192304 -11.908192304 -11.908192304 Force two-norm initial, final = 1.25346e-06 1.47895e-08 Force max component initial, final = 6.02987e-07 4.18421e-09 Final line search alpha, max atom move = 0.5 2.09211e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025099 | 0.025099 | 0.025099 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.003316 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7493 -11.908192 -11.908192 0.00046492746 7.3676308e-05 -5.6769474e-05 0.0013778756 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7493 -11.908192 -11.908192 0.00046492746 7.3676308e-05 -5.6769474e-05 0.0013778756 -11.908192 0 7498 -11.908192 -11.908192 -8.1602657e-08 5.4489514e-06 -5.2394145e-06 -4.5434488e-07 -11.908192 0 Loop time of 0.0106781 on 1 procs for 5 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081920935 -11.9081920935 -11.9081920935 Force two-norm initial, final = 6.56341e-07 4.17896e-08 Force max component initial, final = 6.18853e-07 1.38862e-08 Final line search alpha, max atom move = 0.5 6.94309e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090675 | 0.0090675 | 0.0090675 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.07 Other | | 0.001191 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7498 -11.908192 -11.908192 -0.0008136789 0.00095143768 -0.0013810316 -0.0020114428 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7498 -11.908192 -11.908192 -0.0008136789 0.00095143768 -0.0013810316 -0.0020114428 -11.908192 0 7500 -11.908192 -11.908192 -0.0010780344 -0.0030732547 -0.00043727375 0.0002764251 -11.908192 0 7522 -11.908192 -11.908192 7.1998959e-08 8.4494436e-08 1.4736094e-07 -1.58585e-08 -11.908192 0 Loop time of 0.0401521 on 1 procs for 24 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 = -11.9081919939 -11.9081919939 -11.9081919939 Force two-norm initial, final = 1.41992e-06 1.04971e-08 Force max component initial, final = 9.0341e-07 2.76688e-09 Final line search alpha, max atom move = 0.5 1.38344e-09 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033992 | 0.033992 | 0.033992 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 3.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.004586 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7522 -11.908192 -11.908192 -0.0020921395 0.0018164935 -0.0026924532 -0.0054004587 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7522 -11.908192 -11.908192 -0.0020921395 0.0018164935 -0.0026924532 -0.0054004587 -11.908192 0 7570 -11.908192 -11.908192 -1.3506901e-05 -1.8930958e-05 -2.6265983e-05 4.6762392e-06 -11.908192 0 Loop time of 0.0688419 on 1 procs for 48 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 = -11.9081920052 -11.9081920052 -11.9081920052 Force two-norm initial, final = 3.16357e-06 1.76467e-08 Force max component initial, final = 2.42554e-06 1.1797e-08 Final line search alpha, max atom move = 1 1.1797e-08 Iterations, force evaluations = 48 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059056 | 0.059056 | 0.059056 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025344 | 0.0025344 | 0.0025344 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.07 Other | | 0.0072 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7570 -11.908192 -11.908192 0.0011924316 -0.0010359433 0.0014846441 0.003128594 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7570 -11.908192 -11.908192 0.0011924316 -0.0010359433 0.0014846441 0.003128594 -11.908192 0 7588 -11.908192 -11.908192 2.3122696e-07 4.1823999e-07 1.5503802e-06 -1.2749393e-06 -11.908192 0 Loop time of 0.0253582 on 1 procs for 18 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081919857 -11.9081919857 -11.9081919857 Force two-norm initial, final = 1.80261e-06 4.09195e-08 Force max component initial, final = 1.40516e-06 1.40909e-08 Final line search alpha, max atom move = 0.5 7.04546e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021791 | 0.021791 | 0.021791 | 0.0 | 85.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.002613 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7588 -11.908192 -11.908192 0.00088651574 -0.00079898652 0.0011832558 0.002275278 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7588 -11.908192 -11.908192 0.00088651574 -0.00079898652 0.0011832558 0.002275278 -11.908192 0 7600 -11.908192 -11.908192 9.005402e-07 7.208968e-06 5.2923593e-06 -9.7997067e-06 -11.908192 0 7606 -11.908192 -11.908192 9.2226755e-07 -4.527413e-06 7.1971102e-06 9.7105493e-08 -11.908192 0 Loop time of 0.0322459 on 1 procs for 18 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081919939 -11.9081919939 -11.9081919939 Force two-norm initial, final = 1.36158e-06 5.14405e-08 Force max component initial, final = 1.02191e-06 1.73005e-08 Final line search alpha, max atom move = 0.5 8.65024e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027175 | 0.027175 | 0.027175 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 4.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.003679 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7606 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7606 -11.908192 -11.908192 -0.00040226211 0.0003679734 -0.00054250366 -0.0010322561 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7606 -11.908192 -11.908192 -0.00040226211 0.0003679734 -0.00054250366 -0.0010322561 -11.908192 0 7700 -11.908192 -11.908192 6.9876741e-07 2.6848266e-06 1.6719806e-07 -7.5572243e-07 -11.908192 0 7800 -11.908192 -11.908192 3.7367824e-10 2.4099714e-09 1.4176303e-09 -2.7065669e-09 -11.908192 0 7832 -11.908192 -11.908192 3.2809928e-10 -6.6681527e-11 1.0308725e-09 2.0106889e-11 -11.908192 0 Loop time of 0.708416 on 1 procs for 226 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9081919863 -11.9081919863 -11.9081919863 Force two-norm initial, final = 6.27416e-07 6.31508e-13 Force max component initial, final = 4.63623e-07 4.63001e-13 Final line search alpha, max atom move = 1 4.63001e-13 Iterations, force evaluations = 226 451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.05 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.04 Other | | 0.09593 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7832 -11.908192 -11.908192 -0.00048309747 0.00042690228 -0.00063200053 -0.0012441942 -11.908192 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7832 -11.908192 -11.908192 -0.00048309747 0.00042690228 -0.00063200053 -0.0012441942 -11.908192 0 7845 -11.908192 -11.908192 -1.0166168e-06 -1.8727696e-06 -1.5325364e-06 3.5545567e-07 -11.908192 0 Loop time of 0.035023 on 1 procs for 13 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9081919857 -11.9081919857 -11.9081919857 Force two-norm initial, final = 7.35683e-07 2.27124e-08 Force max component initial, final = 5.58812e-07 7.77537e-09 Final line search alpha, max atom move = 0.5 3.88768e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032472 | 0.032472 | 0.032472 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Other | | 0.001841 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.91556 2.91556 2.91556 Created orthogonal box = (0 0 0) to (3.57082 2.06161 97.6314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76109 4.12323 5.0499 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 = 9.55482 ghost atom cutoff = 9.55482 binsize = 4.77741, bins = 1 1 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -11.701296 -11.701296 2346.6378 -185.21357 -185.21357 7410.3405 -11.701296 0 100 -11.88195 -11.88195 -17.691502 -114.77325 27.503983 34.194758 -11.88195 0 200 -11.883033 -11.883033 -0.37933755 4.7769937 -16.429786 10.51478 -11.883033 0 300 -11.883235 -11.883235 0.54027376 25.218045 -17.912024 -5.6851992 -11.883235 0 400 -11.883263 -11.883263 0.051931934 -0.28411415 0.049715942 0.39019401 -11.883263 0 500 -11.912619 -11.912619 99.515124 8.3263496 96.113718 194.10531 -11.912619 0 600 -11.920706 -11.920706 180.18653 82.870417 307.13219 150.55697 -11.920706 0 700 -11.923818 -11.923818 -11.893907 -39.231842 2.7556418 0.7944796 -11.923818 0 800 -11.924354 -11.924354 3.3287919 8.289966 13.011322 -11.314913 -11.924354 0 900 -11.926116 -11.926116 7.9776877 15.89415 14.294718 -6.2558054 -11.926116 0 1000 -11.926444 -11.926444 -11.295494 -18.564135 -11.622822 -3.6995256 -11.926444 0 1100 -11.926479 -11.926479 11.157588 12.418673 9.1978319 11.856259 -11.926479 0 1200 -11.926493 -11.926493 0.52324309 -1.9324361 6.2664724 -2.764307 -11.926493 0 1300 -11.9265 -11.9265 0.63775328 3.2364755 -1.1742899 -0.14892575 -11.9265 0 1400 -11.926503 -11.926503 -0.023107276 1.6115718 -0.97062301 -0.71027064 -11.926503 0 1500 -11.926508 -11.926508 -1.9041029 -1.7800758 -1.3947108 -2.5375221 -11.926508 0 1600 -11.92651 -11.92651 0.029696954 -0.088892198 0.029900184 0.14808288 -11.92651 0 1700 -11.92651 -11.92651 0.022766696 -0.28463152 -0.1236872 0.4766188 -11.92651 0 1800 -11.92651 -11.92651 0.10182522 0.0069579095 0.1620143 0.13650346 -11.92651 0 1900 -11.92651 -11.92651 -0.096475828 -0.035876416 -0.25848493 0.004933865 -11.92651 0 2000 -11.92651 -11.92651 -0.074097234 0.0024850873 -0.13711874 -0.087658045 -11.92651 0 2100 -11.92651 -11.92651 0.002446361 0.0050649269 0.0060031146 -0.0037289586 -11.92651 0 2125 -11.92651 -11.92651 5.708832e-06 -8.630899e-05 0.00012357637 -2.0140886e-05 -11.92651 0 Loop time of 4.12585 on 1 procs for 2125 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7012961661 -11.9265104943 -11.9265104943 Force two-norm initial, final = 3.86755 2.89608e-07 Force max component initial, final = 3.32424 5.53193e-08 Final line search alpha, max atom move = 0.5 2.76597e-08 Iterations, force evaluations = 2125 4242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2491 | 3.2491 | 3.2491 | 0.0 | 78.75 Neigh | 0.27398 | 0.27398 | 0.27398 | 0.0 | 6.64 Comm | 0.17081 | 0.17081 | 0.17081 | 0.0 | 4.14 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4314 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 211 Dangerous builds = 0 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 -11.699969 -11.699969 2334.6857 486.96023 -837.80109 7354.8979 -11.699969 0 2200 -11.877793 -11.877793 -14.738227 11.128161 -47.267869 -8.0749741 -11.877793 0 2300 -11.879498 -11.879498 -31.643374 -2.2554834 -120.25944 27.584801 -11.879498 0 2400 -11.908391 -11.908391 397.34657 56.861014 122.80276 1012.3759 -11.908391 0 2500 -11.920685 -11.920685 15.902179 -21.527893 59.081482 10.15295 -11.920685 0 2600 -11.925476 -11.925476 -33.928387 -0.45149452 -11.947772 -89.385895 -11.925476 0 2700 -11.927213 -11.927213 2.8058294 -0.24524327 -0.78759361 9.450325 -11.927213 0 2800 -11.927849 -11.927849 -10.936641 14.359684 -26.441777 -20.727832 -11.927849 0 2900 -11.928265 -11.928265 -1.6572341 -3.1126882 -0.38463304 -1.474381 -11.928265 0 3000 -11.928591 -11.928591 -8.2179018 -20.632679 -18.819083 14.798057 -11.928591 0 3100 -11.928976 -11.928976 2.8840523 4.3167498 0.015523111 4.3198838 -11.928976 0 3200 -11.9292 -11.9292 1.312659 12.53196 -1.9804185 -6.6135649 -11.9292 0 3300 -11.929204 -11.929204 -1.0431552 -1.4410052 -0.22108893 -1.4673713 -11.929204 0 3400 -11.929204 -11.929204 1.032423 1.5049357 0.3419739 1.2503594 -11.929204 0 3500 -11.929205 -11.929205 0.10224874 0.10788741 0.12569809 0.073160708 -11.929205 0 3600 -11.929205 -11.929205 -0.042601546 -0.050958225 -0.033236442 -0.043609973 -11.929205 0 3700 -11.929205 -11.929205 -0.0049008149 -0.019887815 -0.0019353388 0.0071207089 -11.929205 0 3800 -11.929205 -11.929205 -6.2896232e-05 0.0011318535 -0.0080662065 0.0067456643 -11.929205 0 3900 -11.929205 -11.929205 -0.010795531 -0.0047130698 -0.025318761 -0.0023547614 -11.929205 0 4000 -11.929205 -11.929205 -2.4654956e-05 -0.00027148845 -0.00024281958 0.00044034317 -11.929205 0 4100 -11.929205 -11.929205 -4.236697e-05 -0.001169161 -6.6025526e-05 0.0011080856 -11.929205 0 4200 -11.929205 -11.929205 -6.1908483e-06 -2.1564974e-05 -7.5818762e-06 1.0574306e-05 -11.929205 0 4300 -11.929205 -11.929205 -7.127036e-05 -6.9647195e-05 -7.9342834e-05 -6.4821051e-05 -11.929205 0 4400 -11.929205 -11.929205 8.7182765e-07 6.2331794e-06 -2.8439703e-07 -3.3332995e-06 -11.929205 0 4500 -11.929205 -11.929205 2.6574336e-06 1.5881582e-06 5.6154008e-07 5.8226024e-06 -11.929205 0 4535 -11.929205 -11.929205 7.692726e-09 7.1469402e-07 -1.5206339e-07 -5.3955245e-07 -11.929205 0 Loop time of 7.80767 on 1 procs for 2410 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.6999687503 -11.9292045204 -11.9292045204 Force two-norm initial, final = 3.85509 4.52003e-10 Force max component initial, final = 3.29983 3.19895e-10 Final line search alpha, max atom move = 1 3.19895e-10 Iterations, force evaluations = 2410 4811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0112 | 6.0112 | 6.0112 | 0.0 | 76.99 Neigh | 0.48118 | 0.48118 | 0.48118 | 0.0 | 6.16 Comm | 0.30895 | 0.30895 | 0.30895 | 0.0 | 3.96 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.006 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9222 ave 9222 max 9222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 224 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 : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -11.929468 -11.929468 3.6829101 4.9745281 4.9859148 1.0882875 -11.929468 0 4600 -11.929468 -11.929468 -0.0082284583 -0.0038706839 -0.0047001215 -0.016114569 -11.929468 0 4700 -11.929468 -11.929468 -2.9645893e-05 -4.4201071e-05 -0.00011669828 7.1961669e-05 -11.929468 0 4800 -11.929468 -11.929468 3.9393708e-05 8.6899728e-05 7.1058594e-05 -3.9777199e-05 -11.929468 0 4872 -11.929468 -11.929468 2.1907812e-06 6.5706456e-06 2.4453677e-06 -2.4436696e-06 -11.929468 0 Loop time of 0.761952 on 1 procs for 337 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9294681758 -11.9294681994 -11.9294681994 Force two-norm initial, final = 0.00319758 3.85138e-09 Force max component initial, final = 0.00223669 2.94763e-09 Final line search alpha, max atom move = 1 2.94763e-09 Iterations, force evaluations = 337 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62566 | 0.62566 | 0.62566 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 3.39 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.11 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4872 -11.901934 -11.901934 307.62686 -364.78093 486.10232 801.55917 -11.901934 0 4900 -11.90794 -11.90794 24.654833 68.066168 -1.1104749 7.0088051 -11.90794 0 5000 -11.908327 -11.908327 -1.9592655 -3.551748 -1.7233787 -0.60266987 -11.908327 0 5100 -11.90833 -11.90833 0.19501123 0.47954143 0.18652438 -0.08103212 -11.90833 0 5200 -11.90833 -11.90833 0.015951867 0.037457605 -0.033222178 0.043620172 -11.90833 0 5300 -11.90833 -11.90833 0.00065985912 0.00093208855 0.00097386454 7.3624259e-05 -11.90833 0 5303 -11.90833 -11.90833 -0.00038496745 -0.0006836263 -0.00056400007 9.2724028e-05 -11.90833 0 Loop time of 1.13074 on 1 procs for 431 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9019335505 -11.9083297421 -11.9083297421 Force two-norm initial, final = 0.475491 5.218e-07 Force max component initial, final = 0.359587 3.07372e-07 Final line search alpha, max atom move = 1 3.07372e-07 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94428 | 0.94428 | 0.94428 | 0.0 | 83.51 Neigh | 0.020053 | 0.020053 | 0.020053 | 0.0 | 1.77 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 3.10 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.04 Other | | 0.1307 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 13 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5303 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5303 -11.908319 -11.908319 0.12073436 -0.083443962 0.12432547 0.32132158 -11.908319 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 5303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5303 -11.908319 -11.908319 0.12073436 -0.083443962 0.12432547 0.32132158 -11.908319 0 5400 -11.908319 -11.908319 -0.00076067 -0.0014390575 -0.00025083619 -0.00059211629 -11.908319 0 5500 -11.908319 -11.908319 -1.446037e-05 -4.4137155e-05 1.2819456e-05 -1.2063412e-05 -11.908319 0 5600 -11.908319 -11.908319 -2.1721125e-06 -6.7159503e-06 1.5315577e-06 -1.3319449e-06 -11.908319 0 5684 -11.908319 -11.908319 1.513781e-10 2.7217487e-09 -5.3101286e-09 3.0425141e-09 -11.908319 0 Loop time of 0.98175 on 1 procs for 381 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083194478 -11.9083194492 -11.9083194492 Force two-norm initial, final = 0.000169803 1.61978e-10 Force max component initial, final = 0.000144318 3.61952e-11 Final line search alpha, max atom move = 0.5 1.80976e-11 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8485 | 0.8485 | 0.8485 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 2.44 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.04 Other | | 0.1088 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5684 -11.908316 -11.908316 0.039316554 -0.027061394 0.040635438 0.10437562 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 5684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5684 -11.908316 -11.908316 0.039316554 -0.027061394 0.040635438 0.10437562 -11.908316 0 5700 -11.908316 -11.908316 0.0035977995 -0.010072107 -0.0050542722 0.025919777 -11.908316 0 5800 -11.908316 -11.908316 -5.7448924e-06 -6.8008588e-06 -2.1650256e-05 1.1216437e-05 -11.908316 0 5860 -11.908316 -11.908316 8.8363644e-06 2.0737644e-05 9.0811564e-06 -3.3097072e-06 -11.908316 0 Loop time of 0.301376 on 1 procs for 176 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 = -11.9083162498 -11.9083162499 -11.9083162499 Force two-norm initial, final = 5.53691e-05 1.14211e-08 Force max component initial, final = 4.68793e-05 9.31411e-09 Final line search alpha, max atom move = 1 9.31411e-09 Iterations, force evaluations = 176 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25419 | 0.25419 | 0.25419 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 3.78 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.07 Other | | 0.03552 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5860 -11.90832 -11.90832 -0.042475867 0.028643744 -0.043592474 -0.11247887 -11.90832 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 5860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5860 -11.90832 -11.90832 -0.042475867 0.028643744 -0.043592474 -0.11247887 -11.90832 0 5900 -11.90832 -11.90832 -0.0054851012 -0.00040418498 -0.013230388 -0.0028207311 -11.90832 0 6000 -11.90832 -11.90832 -0.00014001795 1.5519356e-05 -0.00025681116 -0.00017876205 -11.90832 0 6003 -11.90832 -11.90832 -2.6803307e-05 -7.9134517e-06 4.2409894e-06 -7.673746e-05 -11.90832 0 Loop time of 0.405921 on 1 procs for 143 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 = -11.9083201449 -11.9083201451 -11.9083201451 Force two-norm initial, final = 5.91231e-05 4.11696e-08 Force max component initial, final = 5.05188e-05 3.44659e-08 Final line search alpha, max atom move = 1 3.44659e-08 Iterations, force evaluations = 143 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33796 | 0.33796 | 0.33796 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 5.45 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Other | | 0.04559 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6003 -11.908317 -11.908317 0.031442287 -0.021281403 0.032336755 0.083271508 -11.908317 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6003 -11.908317 -11.908317 0.031442287 -0.021281403 0.032336755 0.083271508 -11.908317 0 6100 -11.908317 -11.908317 -0.00013628188 -0.00030260849 9.8139611e-05 -0.00020437675 -11.908317 0 6200 -11.908317 -11.908317 -1.4706947e-06 -8.8063367e-06 3.4115565e-06 9.8269625e-07 -11.908317 0 6300 -11.908317 -11.908317 -2.3842691e-06 -6.5952301e-07 -5.113644e-06 -1.3796403e-06 -11.908317 0 6358 -11.908317 -11.908317 -4.046395e-09 -7.3209424e-08 -1.217806e-07 1.8285084e-07 -11.908317 0 Loop time of 0.726778 on 1 procs for 355 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083173106 -11.9083173107 -11.9083173107 Force two-norm initial, final = 4.38384e-05 2.37899e-10 Force max component initial, final = 3.74006e-05 8.21256e-11 Final line search alpha, max atom move = 0.5 4.10628e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61625 | 0.61625 | 0.61625 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023514 | 0.023514 | 0.023514 | 0.0 | 3.24 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.06 Other | | 0.08651 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6358 -11.908316 -11.908316 0.011018278 -0.0073516644 0.011272079 0.029134419 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6358 -11.908316 -11.908316 0.011018278 -0.0073516644 0.011272079 0.029134419 -11.908316 0 6400 -11.908316 -11.908316 -9.1790425e-05 -0.00022931395 -0.0001546404 0.00010858308 -11.908316 0 6500 -11.908316 -11.908316 -5.9630286e-06 -8.3437958e-06 -9.3637263e-06 -1.8156373e-07 -11.908316 0 6600 -11.908316 -11.908316 -1.2590727e-09 1.3162122e-09 -2.8680631e-09 -2.2253672e-09 -11.908316 0 6606 -11.908316 -11.908316 -5.5506031e-10 -1.8015841e-09 1.2395818e-09 -1.1031786e-09 -11.908316 0 Loop time of 0.422315 on 1 procs for 248 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 = -11.9083162499 -11.9083162499 -11.9083162499 Force two-norm initial, final = 1.52638e-05 1.54503e-12 Force max component initial, final = 1.30854e-05 8.09164e-13 Final line search alpha, max atom move = 1 8.09164e-13 Iterations, force evaluations = 248 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35725 | 0.35725 | 0.35725 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 3.83 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.08 Other | | 0.0485 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6606 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6606 -11.908317 -11.908317 -0.0094324059 0.0065693781 -0.0097870132 -0.025079583 -11.908317 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6606 -11.908317 -11.908317 -0.0094324059 0.0065693781 -0.0097870132 -0.025079583 -11.908317 0 6623 -11.908317 -11.908317 -5.7807058e-06 4.2380367e-05 -6.2880574e-05 3.1580893e-06 -11.908317 0 Loop time of 0.0260389 on 1 procs for 17 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083169628 -11.9083169628 -11.9083169628 Force two-norm initial, final = 1.3387e-05 3.7576e-07 Force max component initial, final = 1.12642e-05 1.31672e-07 Final line search alpha, max atom move = 0.5 6.5836e-08 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022194 | 0.022194 | 0.022194 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.002796 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6623 -11.908316 -11.908316 0.0072668425 -0.0049825108 0.0074631429 0.019319895 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6623 -11.908316 -11.908316 0.0072668425 -0.0049825108 0.0074631429 0.019319895 -11.908316 0 6664 -11.908316 -11.908316 -1.8219845e-06 -2.8244713e-06 -1.5854982e-06 -1.055984e-06 -11.908316 0 Loop time of 0.125151 on 1 procs for 41 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083163846 -11.9083163846 -11.9083163846 Force two-norm initial, final = 1.0263e-05 8.6987e-09 Force max component initial, final = 8.67734e-06 2.93411e-09 Final line search alpha, max atom move = 0.5 1.46705e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11248 | 0.11248 | 0.11248 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.04 Other | | 0.00955 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6664 -11.908316 -11.908316 0.0021581124 -0.0015474333 0.0022595843 0.0057621861 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6664 -11.908316 -11.908316 0.0021581124 -0.0015474333 0.0022595843 0.0057621861 -11.908316 0 6676 -11.908316 -11.908316 -5.7417526e-05 -5.7568282e-05 -6.0647494e-05 -5.4036802e-05 -11.908316 0 Loop time of 0.0464771 on 1 procs for 12 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083162499 -11.9083162499 -11.9083162499 Force two-norm initial, final = 3.1277e-06 1.37431e-07 Force max component initial, final = 2.58803e-06 4.49146e-08 Final line search alpha, max atom move = 0.5 2.24573e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034662 | 0.034662 | 0.034662 | 0.0 | 74.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091145 | 0.0091145 | 0.0091145 | 0.0 | 19.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.03 Other | | 0.002687 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -11.908317 -11.908317 -0.0030101752 0.0018780555 -0.0030642759 -0.0078443053 -11.908317 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -11.908317 -11.908317 -0.0030101752 0.0018780555 -0.0030642759 -0.0078443053 -11.908317 0 6693 -11.908317 -11.908317 -1.8693804e-06 -1.6756951e-05 1.360786e-05 -2.4590505e-06 -11.908317 0 Loop time of 0.0614309 on 1 procs for 17 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083165586 -11.9083165586 -11.9083165586 Force two-norm initial, final = 4.08914e-06 6.13357e-08 Force max component initial, final = 3.52319e-06 2.0559e-08 Final line search alpha, max atom move = 0.5 1.02795e-08 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057558 | 0.057558 | 0.057558 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Other | | 0.002853 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6693 -11.908316 -11.908316 0.0021136018 -0.0014196034 0.0021735295 0.0055868795 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6693 -11.908316 -11.908316 0.0021136018 -0.0014196034 0.0021735295 0.0055868795 -11.908316 0 6700 -11.908316 -11.908316 6.627244e-05 0.0012961336 0.00069284064 -0.0017901569 -11.908316 0 6705 -11.908316 -11.908316 -1.5289526e-05 -1.6579276e-05 -1.8663031e-05 -1.0626272e-05 -11.908316 0 Loop time of 0.036309 on 1 procs for 12 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083163489 -11.9083163488 -11.9083163488 Force two-norm initial, final = 2.92621e-06 9.20458e-08 Force max component initial, final = 2.50929e-06 3.19186e-08 Final line search alpha, max atom move = 0.5 1.59593e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033689 | 0.033689 | 0.033689 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 1.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.00189 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -11.908316 -11.908316 0.00082200701 -0.00054936472 0.00082505517 0.0021903306 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -11.908316 -11.908316 0.00082200701 -0.00054936472 0.00082505517 0.0021903306 -11.908316 0 6710 -11.908316 -11.908316 -3.3439034e-07 -8.057144e-06 1.2784142e-05 -5.7301687e-06 -11.908316 0 Loop time of 0.0224829 on 1 procs for 5 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083162499 -11.9083162499 -11.9083162499 Force two-norm initial, final = 1.14208e-06 1.47144e-07 Force max component initial, final = 9.83765e-07 4.60409e-08 Final line search alpha, max atom move = 0.5 2.30205e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020751 | 0.020751 | 0.020751 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.03 Other | | 0.001253 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -11.908316 -11.908316 -0.00044121284 0.00032921542 -0.00045969774 -0.0011931562 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -11.908316 -11.908316 -0.00044121284 0.00032921542 -0.00045969774 -0.0011931562 -11.908316 0 6721 -11.908316 -11.908316 -6.4295668e-08 3.4230399e-06 -4.9244183e-06 1.3084914e-06 -11.908316 0 Loop time of 0.0392931 on 1 procs for 11 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083162619 -11.9083162619 -11.9083162619 Force two-norm initial, final = 7.13921e-07 7.10731e-08 Force max component initial, final = 5.35894e-07 2.06523e-08 Final line search alpha, max atom move = 0.5 1.03262e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036315 | 0.036315 | 0.036315 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.03 Other | | 0.002216 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721 -11.908316 -11.908316 0.00038014699 -0.00027397078 0.00039584172 0.00101857 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721 -11.908316 -11.908316 0.00038014699 -0.00027397078 0.00039584172 0.00101857 -11.908316 0 6800 -11.908316 -11.908316 -3.7849833e-06 -3.6198036e-06 -3.7521729e-06 -3.9829735e-06 -11.908316 0 6863 -11.908316 -11.908316 -5.5238202e-07 -5.5791554e-07 -4.9924645e-07 -5.9998405e-07 -11.908316 0 Loop time of 0.434571 on 1 procs for 142 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.908316242 -11.908316242 -11.908316242 Force two-norm initial, final = 5.6661e-07 4.33247e-10 Force max component initial, final = 4.57481e-07 2.69477e-10 Final line search alpha, max atom move = 1 2.69477e-10 Iterations, force evaluations = 142 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39047 | 0.39047 | 0.39047 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081959 | 0.0081959 | 0.0081959 | 0.0 | 1.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Other | | 0.03573 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6863 -11.908316 -11.908316 6.0115139e-05 -6.0437094e-05 7.1216738e-05 0.00016956577 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 6863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6863 -11.908316 -11.908316 6.0115139e-05 -6.0437094e-05 7.1216738e-05 0.00016956577 -11.908316 0 6900 -11.908316 -11.908316 -1.3024708e-05 -3.183787e-06 -1.914287e-05 -1.6747467e-05 -11.908316 0 7000 -11.908316 -11.908316 -7.8983124e-08 1.1142816e-07 -2.6389524e-07 -8.4482297e-08 -11.908316 0 7035 -11.908316 -11.908316 8.5000663e-09 5.6451157e-09 1.6313945e-08 3.5411387e-09 -11.908316 0 Loop time of 0.497656 on 1 procs for 172 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.9083162499 -11.9083162499 -11.9083162499 Force two-norm initial, final = 1.39523e-07 1.0921e-11 Force max component initial, final = 7.61588e-08 7.32725e-12 Final line search alpha, max atom move = 1 7.32725e-12 Iterations, force evaluations = 172 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41296 | 0.41296 | 0.41296 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030158 | 0.030158 | 0.030158 | 0.0 | 6.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.04 Other | | 0.05432 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7035 -11.908316 -11.908316 9.6177074e-06 2.7559183e-06 5.2895486e-06 2.0807655e-05 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 7035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7035 -11.908316 -11.908316 9.6177074e-06 2.7559183e-06 5.2895486e-06 2.0807655e-05 -11.908316 0 7049 -11.908316 -11.908316 -2.8843581e-08 -2.937538e-08 -2.0528144e-08 -3.6627219e-08 -11.908316 0 Loop time of 0.0235951 on 1 procs for 14 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9083162425 -11.9083162425 -11.9083162425 Force two-norm initial, final = 4.54979e-08 1.76742e-09 Force max component initial, final = 1.62232e-08 6.13913e-10 Final line search alpha, max atom move = 0.5 3.06957e-10 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020171 | 0.020171 | 0.020171 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002503 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7049 -11.908316 -11.908316 -7.0305537e-05 5.709947e-05 -7.700974e-05 -0.00019100634 -11.908316 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 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 : 7049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7049 -11.908316 -11.908316 -7.0305537e-05 5.709947e-05 -7.700974e-05 -0.00019100634 -11.908316 0 7100 -11.908316 -11.908316 1.575497e-06 6.9909005e-07 2.3799759e-06 1.647425e-06 -11.908316 0 7200 -11.908316 -11.908316 2.9260201e-08 1.3462574e-08 7.4011212e-08 3.0681724e-10 -11.908316 0 7264 -11.908316 -11.908316 -1.2227422e-09 1.0413573e-09 -3.0153981e-09 -1.6941859e-09 -11.908316 0 Loop time of 0.442531 on 1 procs for 215 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.908316242 -11.908316242 -11.908316242 Force two-norm initial, final = 1.18078e-07 1.6592e-12 Force max component initial, final = 8.57886e-08 1.35434e-12 Final line search alpha, max atom move = 1 1.35434e-12 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 3.03 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.05 Other | | 0.03945 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 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 ***********************************************************